***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes empirical Van der Waals Correction Cite in your paper: S.Grimme, J.Comput.Chem., 27, (2006), 1787-1799 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 2cr2acetate2aq_bs.inp | 1> ! uks tpssh rijcosx def2-tzvp def2-tzvp/j tightscf vdw cosmo(water) | 2> ! PrintBasis def2-tzvp | 3> %scf | 4> flipspin 1 | 5> finalms 0 | 6> end | 7> %output | 8> print[p_mos] 1 | 9> end | 10> * xyz 0 9 | 11> Cr 1.10302 0.23300 -0.35191 | 12> Cr -1.10302 -0.23300 0.35191 | 13> C -0.56189 -2.24564 -3.37569 | 14> C -1.38480 3.14268 -2.27679 | 15> C -0.34098 -1.45363 -2.13108 | 16> C -0.85567 2.04849 -1.41881 | 17> C 0.85567 -2.04849 1.41881 | 18> C 0.34098 1.45363 2.13108 | 19> C 1.38480 -3.14268 2.27679 | 20> C 0.56189 2.24564 3.37569 | 21> H 0.09082 -2.17476 -3.94347 | 22> H -1.37980 -2.08250 -3.69524 | 23> H -0.70084 -3.02475 -3.10141 | 24> H -2.07655 2.83365 -2.75356 | 25> H -0.82514 3.53432 -2.69262 | 26> H -1.90021 3.80230 -1.78929 | 27> H 3.56840 1.00390 -1.40540 | 28> H 3.75731 0.68707 -0.24420 | 29> H -3.75731 -0.68707 0.24420 | 30> H -3.56840 -1.00390 1.40540 | 31> H 1.90021 -3.80230 1.78929 | 32> H 0.82514 -3.53432 2.69262 | 33> H 2.07655 -2.83365 2.75356 | 34> H 0.70084 3.02475 3.10141 | 35> H 1.37980 2.08250 3.69524 | 36> H -0.09082 2.17476 3.94347 | 37> O 0.78336 -0.90635 -1.96573 | 38> O 0.38349 1.80060 -1.42230 | 39> O -1.29035 -1.36340 -1.29905 | 40> O 3.27266 0.67772 -0.86148 | 41> O -1.68469 1.39149 -0.71916 | 42> O 1.68469 -1.39149 0.71916 | 43> O -3.27266 -0.67772 0.86148 | 44> O 1.29035 1.36340 1.29905 | 45> O -0.38349 -1.80060 1.42230 | 46> O -0.78336 0.90635 1.96573 | 47> * | 48> | 49> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Cr 1.103020 0.233000 -0.351910 Cr -1.103020 -0.233000 0.351910 C -0.561890 -2.245640 -3.375690 C -1.384800 3.142680 -2.276790 C -0.340980 -1.453630 -2.131080 C -0.855670 2.048490 -1.418810 C 0.855670 -2.048490 1.418810 C 0.340980 1.453630 2.131080 C 1.384800 -3.142680 2.276790 C 0.561890 2.245640 3.375690 H 0.090820 -2.174760 -3.943470 H -1.379800 -2.082500 -3.695240 H -0.700840 -3.024750 -3.101410 H -2.076550 2.833650 -2.753560 H -0.825140 3.534320 -2.692620 H -1.900210 3.802300 -1.789290 H 3.568400 1.003900 -1.405400 H 3.757310 0.687070 -0.244200 H -3.757310 -0.687070 0.244200 H -3.568400 -1.003900 1.405400 H 1.900210 -3.802300 1.789290 H 0.825140 -3.534320 2.692620 H 2.076550 -2.833650 2.753560 H 0.700840 3.024750 3.101410 H 1.379800 2.082500 3.695240 H -0.090820 2.174760 3.943470 O 0.783360 -0.906350 -1.965730 O 0.383490 1.800600 -1.422300 O -1.290350 -1.363400 -1.299050 O 3.272660 0.677720 -0.861480 O -1.684690 1.391490 -0.719160 O 1.684690 -1.391490 0.719160 O -3.272660 -0.677720 0.861480 O 1.290350 1.363400 1.299050 O -0.383490 -1.800600 1.422300 O -0.783360 0.906350 1.965730 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Cr 24.0000 0 52.000 2.084406 0.440306 -0.665014 1 Cr 24.0000 0 52.000 -2.084406 -0.440306 0.665014 2 C 6.0000 0 12.011 -1.061818 -4.243645 -6.379130 3 C 6.0000 0 12.011 -2.616893 5.938805 -4.302510 4 C 6.0000 0 12.011 -0.644359 -2.746963 -4.027158 5 C 6.0000 0 12.011 -1.616982 3.871085 -2.681162 6 C 6.0000 0 12.011 1.616982 -3.871085 2.681162 7 C 6.0000 0 12.011 0.644359 2.746963 4.027158 8 C 6.0000 0 12.011 2.616893 -5.938805 4.302510 9 C 6.0000 0 12.011 1.061818 4.243645 6.379130 10 H 1.0000 0 1.008 0.171625 -4.109701 -7.452078 11 H 1.0000 0 1.008 -2.607444 -3.935355 -6.982992 12 H 1.0000 0 1.008 -1.324396 -5.715949 -5.860816 13 H 1.0000 0 1.008 -3.924111 5.354822 -5.203474 14 H 1.0000 0 1.008 -1.559289 6.678897 -5.088314 15 H 1.0000 0 1.008 -3.590876 7.185306 -3.381268 16 H 1.0000 0 1.008 6.743299 1.897096 -2.655821 17 H 1.0000 0 1.008 7.100287 1.298374 -0.461471 18 H 1.0000 0 1.008 -7.100287 -1.298374 0.461471 19 H 1.0000 0 1.008 -6.743299 -1.897096 2.655821 20 H 1.0000 0 1.008 3.590876 -7.185306 3.381268 21 H 1.0000 0 1.008 1.559289 -6.678897 5.088314 22 H 1.0000 0 1.008 3.924111 -5.354822 5.203474 23 H 1.0000 0 1.008 1.324396 5.715949 5.860816 24 H 1.0000 0 1.008 2.607444 3.935355 6.982992 25 H 1.0000 0 1.008 -0.171625 4.109701 7.452078 26 O 8.0000 0 15.999 1.480336 -1.712753 -3.714691 27 O 8.0000 0 15.999 0.724691 3.402641 -2.687757 28 O 8.0000 0 15.999 -2.438408 -2.576453 -2.454849 29 O 8.0000 0 15.999 6.184431 1.280705 -1.627961 30 O 8.0000 0 15.999 -3.183603 2.629535 -1.359015 31 O 8.0000 0 15.999 3.183603 -2.629535 1.359015 32 O 8.0000 0 15.999 -6.184431 -1.280705 1.627961 33 O 8.0000 0 15.999 2.438408 2.576453 2.454849 34 O 8.0000 0 15.999 -0.724691 -3.402641 2.687757 35 O 8.0000 0 15.999 -1.480336 1.712753 3.714691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Cr 0 0 0 0.000000 0.000 0.000 Cr 1 0 0 2.362018 0.000 0.000 C 1 2 0 4.249568 74.398 0.000 C 1 2 3 4.284933 74.072 85.217 C 3 1 2 1.491689 15.972 355.298 C 4 1 2 1.487737 15.207 8.306 C 2 1 3 2.875890 66.359 93.557 C 2 1 3 2.845225 66.132 180.741 C 7 2 1 1.487737 156.994 171.278 C 8 2 1 1.491689 155.734 184.953 H 3 1 2 0.868003 97.077 171.982 H 3 1 2 0.893143 120.452 46.042 H 3 1 2 0.837585 111.996 292.052 H 4 1 2 0.895169 116.968 306.242 H 4 1 2 0.799697 99.196 181.181 H 4 1 2 0.968712 123.040 63.243 H 1 2 3 2.789664 172.951 76.189 H 17 1 2 1.218382 72.857 150.478 H 2 1 3 2.695002 160.252 322.862 H 19 2 1 1.218382 81.548 169.690 H 9 7 2 0.968712 113.566 131.531 H 9 7 2 0.799697 114.278 7.720 H 9 7 2 0.895169 109.153 236.464 H 10 8 2 0.837585 104.195 238.652 H 10 8 2 0.893143 109.704 134.845 H 10 8 2 0.868003 113.020 3.576 O 5 3 1 1.261347 118.148 356.013 O 6 4 1 1.263716 119.434 6.327 O 5 3 1 1.265590 118.378 175.858 O 17 1 27 0.699789 37.267 241.480 O 6 4 1 1.268240 117.818 187.024 O 7 2 1 1.268240 85.039 357.510 O 20 19 2 0.699789 37.206 13.833 O 8 2 1 1.265590 85.834 1.300 O 7 2 1 1.263716 37.754 180.297 O 8 2 1 1.261347 37.668 179.195 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Cr 0 0 0 0.000000 0.000 0.000 Cr 1 0 0 4.463568 0.000 0.000 C 1 2 0 8.030519 74.398 0.000 C 1 2 3 8.097349 74.072 85.217 C 3 1 2 2.818883 15.972 355.298 C 4 1 2 2.811415 15.207 8.306 C 2 1 3 5.434645 66.359 93.557 C 2 1 3 5.376695 66.132 180.741 C 7 2 1 2.811415 156.994 171.278 C 8 2 1 2.818883 155.734 184.953 H 3 1 2 1.640287 97.077 171.982 H 3 1 2 1.687795 120.452 46.042 H 3 1 2 1.582807 111.996 292.052 H 4 1 2 1.691624 116.968 306.242 H 4 1 2 1.511209 99.196 181.181 H 4 1 2 1.830600 123.040 63.243 H 1 2 3 5.271701 172.951 76.189 H 17 1 2 2.302408 72.857 150.478 H 2 1 3 5.092816 160.252 322.862 H 19 2 1 2.302408 81.548 169.690 H 9 7 2 1.830600 113.566 131.531 H 9 7 2 1.511209 114.278 7.720 H 9 7 2 1.691624 109.153 236.464 H 10 8 2 1.582807 104.195 238.652 H 10 8 2 1.687795 109.704 134.845 H 10 8 2 1.640287 113.020 3.576 O 5 3 1 2.383601 118.148 356.013 O 6 4 1 2.388078 119.434 6.327 O 5 3 1 2.391619 118.378 175.858 O 17 1 27 1.322409 37.267 241.480 O 6 4 1 2.396627 117.818 187.024 O 7 2 1 2.396627 85.039 357.510 O 20 19 2 1.322409 37.206 13.833 O 8 2 1 2.391619 85.834 1.300 O 7 2 1 2.388078 37.754 180.297 O 8 2 1 2.383601 37.668 179.195 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type Cr : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0Cr basis set group => 1 Atom 1Cr basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26O basis set group => 4 Atom 27O basis set group => 4 Atom 28O basis set group => 4 Atom 29O basis set group => 4 Atom 30O basis set group => 4 Atom 31O basis set group => 4 Atom 32O basis set group => 4 Atom 33O basis set group => 4 Atom 34O basis set group => 4 Atom 35O basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 34.0613410000 0.0254393072 2 5.1235746000 0.1900859489 3 1.1646626000 0.8524411301 S 1 1 0.3272304100 1.0000000000 S 1 1 0.1030724100 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 13575.3496820000 0.0006064549 2 2035.2333680000 0.0046979088 3 463.2256235900 0.0243324776 4 131.2001959800 0.0973999683 5 42.8530158910 0.3019558425 6 15.5841857660 0.6623360915 S 2 1 6.2067138508 0.6559530854 2 2.5764896527 0.3758563329 S 1 1 0.5769633942 1.0000000000 S 1 1 0.2297283136 1.0000000000 S 1 1 0.0951644400 1.0000000000 P 4 1 34.6972322440 0.0113272200 2 7.9582622826 0.0761696592 3 2.3780826883 0.3019225220 4 0.8143320818 0.7278502735 P 1 1 0.2888754725 1.0000000000 P 1 1 0.1005682367 1.0000000000 D 1 1 1.0970000000 1.0000000000 D 1 1 0.3180000000 1.0000000000 F 1 1 0.7610000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; # Basis set for element : Cr NewGTO Cr S 8 1 254477.8070400000 0.0002429048 2 38131.7970540000 0.0018843524 3 8675.2930607000 0.0098009585 4 2455.0099848000 0.0398250087 5 799.1621778700 0.1294054374 6 286.9002148900 0.3062900181 7 111.2541323200 0.4346283498 8 43.8641526360 0.2246956287 S 4 1 279.3266917300 -0.0243633579 2 86.2747323760 -0.1151149540 3 13.5557561130 0.5509226628 4 5.6978112751 0.5361135469 S 2 1 8.5636582615 -0.3712301769 2 1.3988296768 1.1681169458 S 1 1 0.5728817112 1.0000000000 S 1 1 0.0900961713 1.0000000000 S 1 1 0.0341258851 1.0000000000 P 6 1 1306.4398864000 0.0028292800 2 309.2531144100 0.0227766292 3 98.9962739630 0.1056456190 4 36.7569164510 0.2994994492 5 14.5666570770 0.4770624536 6 5.8739937432 0.2765423438 P 3 1 22.8909996950 -0.0194121061 2 3.0855001822 0.3861887583 3 1.2132329118 0.6762390889 P 1 1 0.4493168070 1.0000000000 D 4 1 43.7200744760 0.0220932592 2 12.3912426520 0.1280143877 3 4.2639442006 0.3865291028 4 1.5525221790 0.6410330144 D 1 1 0.5376192949 1.0000000000 D 1 1 0.1649317307 1.0000000000 P 1 1 0.1206750000 1.0000000000 D 1 1 0.0510000000 1.0000000000 F 1 1 1.1470000000 1.0000000000 end; ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type Cr : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Cr basis set group => 1 Atom 1Cr basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26O basis set group => 4 Atom 27O basis set group => 4 Atom 28O basis set group => 4 Atom 29O basis set group => 4 Atom 30O basis set group => 4 Atom 31O basis set group => 4 Atom 32O basis set group => 4 Atom 33O basis set group => 4 Atom 34O basis set group => 4 Atom 35O basis set group => 4 ----------------------------------- AUXILIARY BASIS SET IN INPUT FORMAT ----------------------------------- # Auxiliary basis set for element : H NewAuxGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary basis set for element : C NewAuxGTO C S 7 1 1861.0916300000 0.0134602335 2 642.9939760000 0.0299160374 3 235.1105720000 0.1008649584 4 90.7028894000 0.2370970547 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862153 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; # Auxiliary basis set for element : O NewAuxGTO O S 7 1 2876.8216600000 0.0168151159 2 1004.7443000000 0.0340137547 3 369.7579950000 0.1194951308 4 142.9442400000 0.2664627623 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077334 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; # Auxiliary basis set for element : Cr NewAuxGTO Cr S 12 1 22068.3284000000 0.0219969855 2 10310.8896000000 -0.0032224802 3 5874.1996900000 0.0553833737 4 3056.7316500000 0.0604940819 5 1578.4919400000 0.1597613771 6 809.3861700000 0.2183327789 7 438.3568730000 0.2691060036 8 220.5886040000 0.1769299748 9 115.7826750000 -0.0458552440 10 50.5886272000 0.0364260037 11 26.0501639000 0.2799248889 12 13.2120964000 0.1013369907 S 1 1 7.0565191000 -1.0000000000 S 1 1 3.2438287000 1.0000000000 S 1 1 1.6625711000 1.0000000000 S 1 1 0.7341156000 1.0000000000 S 1 1 0.3736963000 1.0000000000 S 1 1 0.1924875000 1.0000000000 S 1 1 0.0837506000 1.0000000000 P 1 1 19.1759031000 -1.0000000000 P 1 1 4.7052443000 1.0000000000 P 1 1 1.2925721000 1.0000000000 P 1 1 0.3825208000 -1.0000000000 P 1 1 0.1161954000 1.0000000000 D 1 1 31.2759498000 -1.0000000000 D 1 1 7.1528914000 -1.0000000000 D 1 1 1.8136115000 -1.0000000000 D 1 1 0.4919052000 -1.0000000000 D 1 1 0.1365942000 1.0000000000 F 2 1 2.8679160000 -0.9871066803 2 0.5851052000 0.5856636271 F 1 1 0.1339202000 1.0000000000 G 1 1 12.4142739000 1.0000000000 G 1 1 4.4448953000 1.0000000000 G 1 1 1.6427198000 1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 528 # of primitive gaussian functions ... 1140 # of contracted shells ... 292 # of contracted basis functions ... 744 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 630 # of primitive gaussian functions ... 1730 # of contracted shells ... 396 # of contracted aux-basis functions ... 1236 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.66 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-011 Primitive cut-off TCut ... 2.500e-012 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 31125 of 42778 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.015 sec) Storage of shell pair data ... done ( 0.000 sec) Shell pair data done in ( 0.015 sec) Computing two index integrals ... done Choleksy decomposition of the V-matrix ... done Timings: Total evaluation time ... 4.508 sec ( 0.075 min) One electron matrix time ... 0.734 sec ( 0.012 min) = 16.3% Schwartz matrix evaluation time ... 2.808 sec ( 0.047 min) = 62.3% Two index repulsion integral time ... 0.172 sec ( 0.003 min) = 3.8% Cholesky decomposition of V ... 0.733 sec ( 0.012 min) = 16.3% ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.100000 Scaling of DF-GGA-X ScalDFX .... 0.900000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1236 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 2cr2acetate2aq_bs Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 9 Number of Electrons NEL .... 192 Basis Dimension Dim .... 744 Nuclear Repulsion ENuc .... 2873.1303505979 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-011 Eh Primitive CutOff TCut .... 2.500e-012 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-008 Eh 1-El. energy change .... 1.000e-005 Eh DIIS Error TolErr .... 5.000e-007 The Flip-Spin feature is operative for generating broken symmetry solutions Cr1 We will no do a high-spin calculation with Ms= 4.0 and then try to converge to the broken symmetry state with Ms= 0.0 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.225e-004 Time for diagonalization ... 1.248 sec Time for construction of square roots ... 0.281 sec Total time needed ... 1.529 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 49056 ( 0.1 sec) # of grid points (after weights+screening) ... 44032 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 2.5 sec Total number of grid points ... 44032 Total number of batches ... 706 Average number of points per batch ... 62 Average number of grid points per atom ... 1223 Average number of shells per batch ... 132.77 (45.47%) Average number of basis functions per batch ... 329.12 (44.24%) Average number of large shells per batch ... 87.45 (65.86%) Average number of large basis fcns per batch ... 217.46 (66.07%) Maximum spatial batch extension ... 24.32, 22.68, 20.98 au Average spatial batch extension ... 3.27, 3.53, 3.37 au Time for grid setup = 3.260 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 3.6 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 8.8 sec) promolecular density results # of electrons = 191.965525972 EX = -222.620190437 EC = -6.993086200 EX+EC = -229.613276636 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 1.3 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 14.4 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17644 ( 0.0 sec) # of grid points (after weights+screening) ... 15998 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 15998 Total number of batches ... 268 Average number of points per batch ... 59 Average number of grid points per atom ... 444 Average number of shells per batch ... 143.61 (49.18%) Average number of basis functions per batch ... 359.42 (48.31%) Average number of large shells per batch ... 95.19 (66.29%) Average number of large basis fcns per batch ... 237.79 (66.16%) Maximum spatial batch extension ... 21.47, 20.84, 16.59 au Average spatial batch extension ... 4.23, 4.54, 4.10 au General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 26724 ( 0.0 sec) # of grid points (after weights+screening) ... 24104 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 24104 Total number of batches ... 392 Average number of points per batch ... 61 Average number of grid points per atom ... 670 Average number of shells per batch ... 136.88 (46.88%) Average number of basis functions per batch ... 339.71 (45.66%) Average number of large shells per batch ... 89.85 (65.64%) Average number of large basis fcns per batch ... 223.18 (65.70%) Maximum spatial batch extension ... 19.69, 20.66, 19.12 au Average spatial batch extension ... 3.79, 4.15, 3.91 au General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-194 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 95232 ( 0.1 sec) # of grid points (after weights+screening) ... 84792 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 4.6 sec Total number of grid points ... 84792 Total number of batches ... 1346 Average number of points per batch ... 62 Average number of grid points per atom ... 2355 Average number of shells per batch ... 125.94 (43.13%) Average number of basis functions per batch ... 310.16 (41.69%) Average number of large shells per batch ... 82.49 (65.50%) Average number of large basis fcns per batch ... 204.05 (65.79%) Maximum spatial batch extension ... 18.76, 20.33, 19.01 au Average spatial batch extension ... 2.67, 2.71, 2.68 au Time for X-Grid setup = 9.454 sec Time for 1-center integral setup = 8.798 sec Time for 1-center integral setup = 9.282 sec -------------------- COSMO INITIALIZATION -------------------- Epsilon ... 80.4000 Refractive Index ... 1.3300 Potential Evaluation ... ANALYTIC Technical COSMO parameters: rsolv ... 1.3000 routf ... 0.8500 disex ... 10.0000 nppa ... 1082 nspa ... 92 Radii: Radius for Cr used is 4.2009 Bohr (= 2.2230 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Initializing COSMO package ... done Setting COSMO radii ... done Setting atoms and making cavity ... USING 1082 GRID done Cholesky decomposition of A ... done -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -3154.4102951944 0.000000000000 0.03872912 0.00040595 0.3800528 0.7000 1 -3154.9805366379 -0.570241443444 0.02682297 0.00027477 0.1678928 0.7000 ***Turning on DIIS*** 2 -3155.1904837523 -0.209947114422 0.09002748 0.00050414 0.0641719 0.0000 3 -3155.5513632230 -0.360879470739 0.01240636 0.00017991 0.0918842 0.0000 4 -3155.6155133551 -0.064150132063 0.01992412 0.00009567 0.0192059 0.0000 5 -3155.6205263134 -0.005012958285 0.00346634 0.00003527 0.0037770 0.0000 6 -3155.6208376489 -0.000311335485 0.00304054 0.00001731 0.0020692 0.0000 7 -3155.6209764487 -0.000138799814 0.00469256 0.00003163 0.0007298 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 8 -3155.6211300008 -0.000153552131 0.00086675 0.00000570 0.0015893 0.0000 9 -3155.6211489108 -0.000018909993 0.00256429 0.00001568 0.0004817 0.0000 10 -3155.6211871916 -0.000038280780 0.00149364 0.00000850 0.0009199 0.0000 11 -3155.6212039845 -0.000016792962 0.00237671 0.00001355 0.0006576 0.0000 12 -3155.6212183836 -0.000014399085 0.00102838 0.00000586 0.0002352 0.0000 13 -3155.6212205054 -0.000002121753 0.00020535 0.00000120 0.0000957 0.0000 14 -3155.6212206586 -0.000000153210 0.00007626 0.00000045 0.0000501 0.0000 15 -3155.6212207241 -0.000000065484 0.00002507 0.00000016 0.0000212 0.0000 16 -3155.6212208139 -0.000000089844 0.00000764 0.00000004 0.0000084 0.0000 17 -3155.6212208543 -0.000000040433 0.00000422 0.00000002 0.0000054 0.0000 18 -3155.6212210115 -0.000000157162 0.00000265 0.00000002 0.0000023 0.0000 19 -3155.6212211140 -0.000000102537 0.00000209 0.00000001 0.0000013 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 185448 ( 0.3 sec) # of grid points (after weights+screening) ... 163418 ( 3.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 10.2 sec Total number of grid points ... 163418 Total number of batches ... 2576 Average number of points per batch ... 63 Average number of grid points per atom ... 4539 Average number of shells per batch ... 119.18 (40.82%) Average number of basis functions per batch ... 291.52 (39.18%) Average number of large shells per batch ... 77.26 (64.83%) Average number of large basis fcns per batch ... 190.30 (65.28%) Maximum spatial batch extension ... 21.40, 24.65, 25.52 au Average spatial batch extension ... 2.19, 2.24, 2.21 au Final grid set up in 13.9 sec Final integration ... done ( 124.8 sec) Change in XC energy ... 0.002524494 Integrated number of electrons ... 192.000009736 Previous integrated no of electrons ... 191.989196776 Old exchange energy = -22.673295607 Eh New exchange energy = -22.672169146 Eh Exchange energy change after final integration = 0.001126461 Eh Total energy after final integration = -3155.617570380 Eh Final COS-X integration done in = 1163.852 sec otool_cosmo 2cr2acetate2aq_bs tmp -0.210608364265511 -0.490866780285835 -4.26863443551770 -5.667655816297936E-004 0.278736501612404 -2.033338218536976E-003 Total Energy after outlying charge correction = -3155.618626791 Eh ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3155.61757038 Eh -85868.71957 eV Components: Nuclear Repulsion : 2873.13035060 Eh 78181.85153 eV Electronic Energy : -6028.74792098 Eh -164050.57110 eV COSMO(ediel) : -0.04168729 Eh -1.13437 eV One Electron Energy: -10069.74389976 Eh -274011.66200 eV Two Electron Energy: 4040.99597879 Eh 109961.09090 eV Virial components: Potential Energy : -6312.64288697 Eh -171775.74586 eV Kinetic Energy : 3157.02531659 Eh 85907.02629 eV Virial Ratio : 1.99955409 DFT components: N(Alpha) : 99.999996724998 electrons N(Beta) : 92.000013011127 electrons N(Total) : 192.000009736125 electrons E(X) : -205.327013134888 Eh E(C) : -7.018393343123 Eh E(XC) : -212.345406478011 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1955e-007 Tolerance : 1.0000e-008 Last MAX-Density change ... 0.0000e+000 Tolerance : 1.0000e-007 Last RMS-Density change ... 0.0000e+000 Tolerance : 5.0000e-009 Last DIIS Error ... 9.6029e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (2cr2acetate2aq_bs.gbw) **** **** DENSITY FILE WAS UPDATED (2cr2acetate2aq_bs.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (2cr2acetate2aq_bs.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 20.023538 Ideal value S*(S+1) for S=4.0 : 20.000000 Deviation : 0.023538 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -215.462476 -5863.0320 1 1.0000 -215.462469 -5863.0319 2 1.0000 -24.534688 -667.6228 3 1.0000 -24.534643 -667.6216 4 1.0000 -20.801502 -566.0377 5 1.0000 -20.801497 -566.0375 6 1.0000 -20.800477 -566.0098 7 1.0000 -20.800474 -566.0097 8 1.0000 -20.792664 -565.7972 9 1.0000 -20.792660 -565.7971 10 1.0000 -19.049703 -518.3688 11 1.0000 -19.049569 -518.3651 12 1.0000 -19.049165 -518.3541 13 1.0000 -19.049055 -518.3511 14 1.0000 -19.048430 -518.3341 15 1.0000 -19.048414 -518.3337 16 1.0000 -19.045724 -518.2605 17 1.0000 -19.045694 -518.2597 18 1.0000 -19.038743 -518.0705 19 1.0000 -19.038705 -518.0695 20 1.0000 -10.233107 -278.4570 21 1.0000 -10.232989 -278.4538 22 1.0000 -10.232944 -278.4526 23 1.0000 -10.232917 -278.4518 24 1.0000 -10.046482 -273.3787 25 1.0000 -10.046465 -273.3782 26 1.0000 -10.038929 -273.1731 27 1.0000 -10.038881 -273.1719 28 1.0000 -2.861219 -77.8577 29 1.0000 -2.858202 -77.7756 30 1.0000 -1.823659 -49.6243 31 1.0000 -1.816189 -49.4210 32 1.0000 -1.815367 -49.3986 33 1.0000 -1.814023 -49.3621 34 1.0000 -1.813232 -49.3406 35 1.0000 -1.805428 -49.1282 36 1.0000 -1.128492 -30.7078 37 1.0000 -1.128447 -30.7066 38 1.0000 -1.063527 -28.9401 39 1.0000 -1.058743 -28.8099 40 1.0000 -1.054920 -28.7058 41 1.0000 -1.054715 -28.7003 42 1.0000 -0.971106 -26.4251 43 1.0000 -0.966278 -26.2938 44 1.0000 -0.962846 -26.2004 45 1.0000 -0.961792 -26.1717 46 1.0000 -0.776717 -21.1356 47 1.0000 -0.775914 -21.1137 48 1.0000 -0.769793 -20.9471 49 1.0000 -0.769250 -20.9324 50 1.0000 -0.643366 -17.5069 51 1.0000 -0.643290 -17.5048 52 1.0000 -0.562996 -15.3199 53 1.0000 -0.547625 -14.9016 54 1.0000 -0.546287 -14.8652 55 1.0000 -0.543338 -14.7850 56 1.0000 -0.505240 -13.7483 57 1.0000 -0.491361 -13.3706 58 1.0000 -0.488445 -13.2913 59 1.0000 -0.487601 -13.2683 60 1.0000 -0.467417 -12.7191 61 1.0000 -0.465921 -12.6783 62 1.0000 -0.464186 -12.6311 63 1.0000 -0.463061 -12.6005 64 1.0000 -0.459709 -12.5093 65 1.0000 -0.454045 -12.3552 66 1.0000 -0.451525 -12.2866 67 1.0000 -0.445016 -12.1095 68 1.0000 -0.443259 -12.0617 69 1.0000 -0.440054 -11.9745 70 1.0000 -0.433370 -11.7926 71 1.0000 -0.431708 -11.7474 72 1.0000 -0.431144 -11.7320 73 1.0000 -0.428758 -11.6671 74 1.0000 -0.389433 -10.5970 75 1.0000 -0.381899 -10.3920 76 1.0000 -0.368496 -10.0273 77 1.0000 -0.360426 -9.8077 78 1.0000 -0.343578 -9.3492 79 1.0000 -0.343460 -9.3460 80 1.0000 -0.336960 -9.1692 81 1.0000 -0.331977 -9.0335 82 1.0000 -0.312585 -8.5059 83 1.0000 -0.299183 -8.1412 84 1.0000 -0.298924 -8.1341 85 1.0000 -0.296355 -8.0642 86 1.0000 -0.295519 -8.0415 87 1.0000 -0.292928 -7.9710 88 1.0000 -0.288676 -7.8553 89 1.0000 -0.280623 -7.6361 90 1.0000 -0.277387 -7.5481 91 1.0000 -0.272304 -7.4098 92 1.0000 -0.236229 -6.4281 93 1.0000 -0.214458 -5.8357 94 1.0000 -0.212854 -5.7920 95 1.0000 -0.212086 -5.7712 96 1.0000 -0.180120 -4.9013 97 1.0000 -0.166963 -4.5433 98 1.0000 -0.164895 -4.4870 99 1.0000 -0.101612 -2.7650 100 0.0000 -0.023538 -0.6405 101 0.0000 -0.014422 -0.3925 102 0.0000 -0.004519 -0.1230 103 0.0000 -0.000844 -0.0230 104 0.0000 0.000574 0.0156 105 0.0000 0.014132 0.3846 106 0.0000 0.015990 0.4351 107 0.0000 0.034837 0.9480 108 0.0000 0.056040 1.5249 109 0.0000 0.062893 1.7114 110 0.0000 0.063069 1.7162 111 0.0000 0.081407 2.2152 112 0.0000 0.088544 2.4094 113 0.0000 0.098853 2.6899 114 0.0000 0.099811 2.7160 115 0.0000 0.109197 2.9714 116 0.0000 0.113332 3.0839 117 0.0000 0.115758 3.1499 118 0.0000 0.121165 3.2971 119 0.0000 0.123146 3.3510 120 0.0000 0.127711 3.4752 121 0.0000 0.129215 3.5161 122 0.0000 0.139479 3.7954 123 0.0000 0.148136 4.0310 124 0.0000 0.149816 4.0767 125 0.0000 0.150383 4.0921 126 0.0000 0.162969 4.4346 127 0.0000 0.167470 4.5571 128 0.0000 0.168938 4.5970 129 0.0000 0.169426 4.6103 130 0.0000 0.172811 4.7024 131 0.0000 0.176581 4.8050 132 0.0000 0.180739 4.9181 133 0.0000 0.184543 5.0217 134 0.0000 0.187602 5.1049 135 0.0000 0.200362 5.4521 136 0.0000 0.201651 5.4872 137 0.0000 0.210536 5.7290 138 0.0000 0.211799 5.7634 139 0.0000 0.223402 6.0791 140 0.0000 0.226714 6.1692 141 0.0000 0.227988 6.2039 142 0.0000 0.230485 6.2718 143 0.0000 0.234753 6.3880 144 0.0000 0.243578 6.6281 145 0.0000 0.247398 6.7320 146 0.0000 0.268291 7.3006 147 0.0000 0.270182 7.3520 148 0.0000 0.271984 7.4011 149 0.0000 0.275800 7.5049 150 0.0000 0.281632 7.6636 151 0.0000 0.285101 7.7580 152 0.0000 0.292672 7.9640 153 0.0000 0.305863 8.3229 154 0.0000 0.319056 8.6819 155 0.0000 0.319838 8.7032 156 0.0000 0.327380 8.9085 157 0.0000 0.338456 9.2099 158 0.0000 0.339423 9.2362 159 0.0000 0.339667 9.2428 160 0.0000 0.344600 9.3770 161 0.0000 0.351720 9.5708 162 0.0000 0.363951 9.9036 163 0.0000 0.370208 10.0739 164 0.0000 0.392546 10.6817 165 0.0000 0.400406 10.8956 166 0.0000 0.402663 10.9570 167 0.0000 0.408500 11.1159 168 0.0000 0.410986 11.1835 169 0.0000 0.415216 11.2986 170 0.0000 0.420102 11.4315 171 0.0000 0.425274 11.5723 172 0.0000 0.429817 11.6959 173 0.0000 0.442370 12.0375 174 0.0000 0.442876 12.0513 175 0.0000 0.447281 12.1711 176 0.0000 0.457295 12.4436 177 0.0000 0.457475 12.4485 178 0.0000 0.458644 12.4803 179 0.0000 0.466595 12.6967 180 0.0000 0.470438 12.8013 181 0.0000 0.474697 12.9172 182 0.0000 0.484845 13.1933 183 0.0000 0.492142 13.3919 184 0.0000 0.497530 13.5385 185 0.0000 0.498856 13.5746 186 0.0000 0.506589 13.7850 187 0.0000 0.510272 13.8852 188 0.0000 0.511416 13.9163 189 0.0000 0.523068 14.2334 190 0.0000 0.529737 14.4149 191 0.0000 0.542374 14.7587 192 0.0000 0.548858 14.9352 193 0.0000 0.549012 14.9394 194 0.0000 0.560551 15.2534 195 0.0000 0.561765 15.2864 196 0.0000 0.566279 15.4092 197 0.0000 0.570344 15.5199 198 0.0000 0.577259 15.7080 199 0.0000 0.592678 16.1276 200 0.0000 0.596326 16.2268 201 0.0000 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729 0.0000 23.310511 634.3113 730 0.0000 23.516895 639.9272 731 0.0000 23.541645 640.6007 732 0.0000 23.542723 640.6301 733 0.0000 23.595615 642.0693 734 0.0000 43.503459 1183.7893 735 0.0000 43.503514 1183.7908 736 0.0000 43.858537 1193.4515 737 0.0000 43.913878 1194.9574 738 0.0000 43.932885 1195.4746 739 0.0000 43.983279 1196.8459 740 0.0000 44.131942 1200.8912 741 0.0000 44.241688 1203.8775 742 0.0000 44.247885 1204.0462 743 0.0000 44.376416 1207.5437 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -215.461538 -5863.0065 1 1.0000 -215.461531 -5863.0063 2 1.0000 -24.483207 -666.2219 3 1.0000 -24.483176 -666.2211 4 1.0000 -20.762202 -564.9682 5 1.0000 -20.762197 -564.9681 6 1.0000 -20.760345 -564.9177 7 1.0000 -20.760341 -564.9176 8 1.0000 -20.741656 -564.4092 9 1.0000 -20.741652 -564.4090 10 1.0000 -19.049923 -518.3748 11 1.0000 -19.049790 -518.3711 12 1.0000 -19.049249 -518.3564 13 1.0000 -19.049139 -518.3534 14 1.0000 -19.048583 -518.3383 15 1.0000 -19.048566 -518.3378 16 1.0000 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0.003995 0.009025 0.002094 0.008783 3C 1dz2 0.000794 -0.000159 -0.000524 -0.000467 -0.000062 -0.000508 3C 1dxz 0.003608 0.000116 -0.002712 -0.004927 -0.002016 -0.006794 3C 1dyz -0.003984 0.000026 -0.002463 -0.004178 -0.001592 -0.005597 3C 1dx2y2 -0.003227 -0.000162 0.000813 0.000878 0.000311 0.001115 3C 1dxy -0.004163 -0.000016 0.000825 0.001839 0.000611 0.002543 3C 2dz2 0.001305 0.000009 0.000350 0.000709 0.000500 0.001332 3C 2dxz 0.000629 -0.000040 0.001497 0.001063 0.000634 0.001502 3C 2dyz 0.001378 -0.000054 0.000493 -0.000009 -0.000112 0.000107 3C 2dx2y2 -0.000503 0.000101 -0.000893 -0.001359 -0.000695 -0.002418 3C 2dxy 0.000325 -0.000061 -0.002173 -0.002305 -0.000979 -0.002974 3C 1f0 -0.000479 -0.000061 -0.000135 -0.000089 -0.000038 -0.000116 3C 1f+1 -0.000127 -0.000048 -0.000192 -0.000270 -0.000068 -0.000330 3C 1f-1 -0.000124 0.000111 0.000480 0.000415 0.000052 0.000462 3C 1f+2 0.000210 -0.000080 0.000920 0.001034 0.000400 0.001324 3C 1f-2 0.000824 0.000083 -0.000664 -0.000737 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0.059320 -0.008156 -0.017940 0.004116 6C 5s 0.007700 0.009652 -0.002737 -0.001140 0.012805 -0.032666 6C 1pz -0.081132 -0.077394 -0.104434 0.032262 0.054153 -0.080784 6C 1px 0.004006 -0.039222 -0.048919 -0.000209 0.022667 -0.036199 6C 1py -0.034822 0.104761 0.123691 0.008352 -0.048305 0.094389 6C 2pz -0.065181 -0.055420 -0.078187 0.027595 0.036258 -0.049623 6C 2px 0.001973 -0.029131 -0.038339 0.001529 0.013550 -0.021126 6C 2py -0.032869 0.074829 0.091586 0.008820 -0.027999 0.054786 6C 3pz -0.020736 -0.012840 -0.002883 0.002224 -0.002598 -0.071220 6C 3px -0.004969 -0.008716 0.000729 -0.002977 0.003807 -0.042750 6C 3py -0.008643 0.021769 0.002808 0.005244 0.003424 0.098422 6C 1dz2 0.001328 -0.000581 -0.000511 -0.000763 0.000675 -0.000257 6C 1dxz 0.000529 -0.000137 -0.000518 0.000327 0.000277 -0.000618 6C 1dyz -0.000587 -0.001131 -0.002077 0.000599 0.000089 -0.000671 6C 1dx2y2 0.001067 0.000040 -0.000393 -0.000267 -0.001547 0.000238 6C 1dxy 0.000518 -0.000293 -0.000076 -0.000699 0.000031 0.000231 6C 2dz2 0.002466 -0.002363 -0.001177 0.000023 0.001550 -0.002147 6C 2dxz 0.002278 0.000291 0.000283 0.000939 -0.002324 0.000680 6C 2dyz -0.001578 -0.003801 -0.004915 0.001568 0.004840 -0.004226 6C 2dx2y2 0.002904 0.000286 -0.000896 0.000556 -0.000387 -0.000934 6C 2dxy -0.000450 -0.002924 -0.002295 -0.000234 0.003951 -0.002883 6C 1f0 0.000602 0.001406 0.001851 -0.000233 -0.000787 0.001221 6C 1f+1 0.000594 0.001421 0.001853 -0.000154 -0.001156 0.001117 6C 1f-1 0.001750 0.000472 0.000680 -0.000633 -0.000543 0.000568 6C 1f+2 -0.001725 0.000268 -0.000157 0.000765 0.000047 0.000046 6C 1f-2 0.000213 -0.000850 -0.000974 0.000000 0.000765 -0.000610 6C 1f+3 0.000124 0.001182 0.001389 -0.000137 -0.001070 0.000838 6C 1f-3 0.000472 -0.001740 -0.002321 0.000387 0.000831 -0.001466 7C 1s 0.000907 -0.000230 -0.000174 -0.002286 -0.000621 0.002875 7C 2s 0.002032 -0.000472 -0.000399 -0.004902 -0.001435 0.006389 7C 3s -0.004741 -0.000299 0.001622 0.005554 0.004018 -0.015955 7C 4s 0.003607 0.016357 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0.007749 -0.013862 2C 1dz2 0.001074 -0.002197 0.001096 0.001624 0.001210 -0.001076 2C 1dxz -0.001462 0.005293 0.004342 0.004966 0.001019 -0.002425 2C 1dyz 0.000418 0.000614 0.002538 0.002679 0.001375 -0.000840 2C 1dx2y2 -0.000175 0.001357 0.010098 0.011825 0.001101 -0.006093 2C 1dxy 0.000174 -0.000787 -0.003339 -0.003796 -0.000449 0.001778 2C 2dz2 0.001642 -0.002352 0.003434 0.004595 0.003193 -0.003711 2C 2dxz -0.000437 0.002745 0.004287 0.004968 0.001431 -0.003038 2C 2dyz 0.001034 0.000710 -0.000123 -0.001121 0.002983 0.001418 2C 2dx2y2 -0.000536 0.000001 0.004848 0.006085 -0.000414 -0.004327 2C 2dxy 0.000040 0.000553 -0.001047 -0.001168 -0.000067 0.000462 2C 1f0 0.000254 -0.000754 0.000925 0.001237 0.000377 -0.000878 2C 1f+1 -0.000037 0.000394 0.000562 0.000729 0.000281 -0.000461 2C 1f-1 0.000219 -0.000167 0.000082 0.000045 0.000513 0.000031 2C 1f+2 -0.000142 0.000186 0.000385 0.000614 -0.000207 -0.000519 2C 1f-2 -0.000122 0.000626 -0.000072 -0.000108 0.000151 -0.000001 2C 1f+3 -0.000163 0.000802 0.001018 0.001112 0.000219 -0.000511 2C 1f-3 -0.000003 0.000202 -0.000265 -0.000381 0.000123 0.000274 3C 1s -0.001553 0.001714 -0.001141 0.000738 0.001979 -0.001578 3C 2s -0.003325 0.003654 -0.002413 0.001712 0.004263 -0.003413 3C 3s 0.005194 -0.005127 0.003526 -0.000774 -0.006455 0.005576 3C 4s 0.001803 -0.005549 0.002856 -0.018803 -0.006525 0.003088 3C 5s 0.027518 -0.004649 0.008033 0.054929 0.010926 -0.013490 3C 1pz -0.063043 0.065576 -0.109123 -0.041036 0.152751 -0.120141 3C 1px 0.117295 -0.128265 0.007999 -0.009349 -0.001029 -0.002100 3C 1py 0.013915 -0.014557 -0.076268 0.000815 0.122692 -0.097826 3C 2pz -0.039269 0.039798 -0.079087 -0.035510 0.110099 -0.087397 3C 2px 0.072612 -0.079266 0.004844 -0.009839 -0.001109 -0.001614 3C 2py 0.000629 0.000600 -0.057507 0.006762 0.092020 -0.072404 3C 3pz -0.015817 0.020060 -0.034822 -0.002578 0.053092 -0.041693 3C 3px 0.033801 -0.042748 0.003246 -0.006445 0.000838 -0.001138 3C 3py -0.001480 -0.001502 -0.026840 -0.009012 0.036522 -0.026597 3C 1dz2 -0.000168 0.000002 0.000431 0.000017 -0.001892 0.001855 3C 1dxz -0.005056 0.005683 0.003919 0.000408 -0.007627 0.006457 3C 1dyz -0.005698 0.006415 -0.002169 0.000401 0.003171 -0.002458 3C 1dx2y2 -0.000513 0.000824 0.002752 0.001313 -0.005096 0.004385 3C 1dxy 0.005281 -0.005867 0.005892 0.002126 -0.008640 0.006956 3C 2dz2 -0.000348 0.000122 0.000190 -0.000500 -0.003944 0.004413 3C 2dxz -0.001767 0.002299 0.003078 -0.001075 -0.006867 0.006132 3C 2dyz -0.002945 0.004330 -0.001070 0.003110 0.002894 -0.002368 3C 2dx2y2 -0.004178 0.004840 0.001674 0.002548 -0.004821 0.005067 3C 2dxy 0.002194 -0.002699 0.003680 0.002538 -0.005597 0.004889 3C 1f0 0.000240 -0.000307 0.000708 0.000437 -0.001254 0.001109 3C 1f+1 -0.000508 0.000531 -0.000009 -0.000215 -0.000518 0.000512 3C 1f-1 0.000001 0.000206 0.000418 0.000344 0.000016 -0.000211 3C 1f+2 -0.000922 0.001279 -0.000560 0.000162 0.000576 -0.000367 3C 1f-2 0.000514 -0.000639 0.000102 0.000454 0.000164 -0.000151 3C 1f+3 -0.000177 0.000278 0.000254 -0.000357 -0.000285 0.000155 3C 1f-3 -0.001145 0.001497 0.000249 0.000183 -0.000842 0.000811 4C 1s -0.000642 0.000162 0.000098 -0.000410 -0.002093 -0.000481 4C 2s -0.001440 0.000363 0.000203 -0.000916 -0.004702 -0.001063 4C 3s 0.002528 -0.001056 -0.000463 0.001502 0.011112 0.001790 4C 4s 0.003819 0.001465 -0.000183 0.001417 -0.005904 0.003978 4C 5s 0.008986 -0.002881 0.004451 0.009604 0.047200 0.001375 4C 1pz -0.000196 -0.035030 0.030308 0.047918 -0.012815 -0.040600 4C 1px -0.014064 0.043850 0.028531 0.040279 0.001454 -0.031469 4C 1py -0.014388 0.032408 -0.055695 -0.082617 -0.025899 0.063706 4C 2pz 0.001501 -0.026101 0.028984 0.041846 -0.002098 -0.034832 4C 2px -0.000132 0.026326 0.022315 0.030242 0.002569 -0.024642 4C 2py -0.006454 0.025634 -0.042357 -0.064354 -0.015299 0.051886 4C 3pz -0.000005 -0.001464 0.005910 0.013567 -0.020510 -0.001182 4C 3px -0.000006 0.005501 0.007210 0.011478 -0.005428 -0.005555 4C 3py -0.001518 0.004649 -0.024506 -0.028008 -0.021272 0.021038 4C 1dz2 0.000881 -0.002391 0.004395 0.005576 0.002739 -0.002831 4C 1dxz -0.000713 0.004541 0.003503 0.004247 0.002028 -0.001999 4C 1dyz 0.000150 0.000097 -0.004062 -0.004929 0.000607 0.003112 4C 1dx2y2 -0.000458 0.000925 0.005128 0.006426 -0.001609 -0.003948 4C 1dxy -0.000676 0.002289 0.001057 0.000890 -0.000365 -0.000578 4C 2dz2 -0.002152 -0.002301 0.009430 0.011366 0.001737 -0.005353 4C 2dxz 0.001931 0.006307 0.006575 0.007306 0.002154 -0.003276 4C 2dyz -0.001365 0.000316 -0.009238 -0.009361 -0.004396 0.005801 4C 2dx2y2 0.000257 0.003022 0.012653 0.014701 -0.001558 -0.007455 4C 2dxy 0.001647 0.001509 0.001564 0.000858 -0.001919 -0.000244 4C 1f0 -0.000236 0.000493 -0.001018 -0.001248 0.000259 0.000577 4C 1f+1 0.000572 -0.000914 -0.001911 -0.002356 0.000484 0.001379 4C 1f-1 -0.000140 -0.000039 0.000124 0.000192 0.000076 -0.000119 4C 1f+2 0.000115 -0.001544 -0.000515 -0.000256 -0.000688 -0.000114 4C 1f-2 0.000666 -0.001468 0.001443 0.001949 0.000324 -0.001515 4C 1f+3 0.000129 -0.001133 -0.001934 -0.002629 -0.000424 0.001863 4C 1f-3 0.000196 -0.001061 0.002076 0.002640 0.001123 -0.001769 5C 1s -0.000575 0.000698 0.000518 0.002245 -0.000398 0.000427 5C 2s -0.001273 0.001548 0.001123 0.005026 -0.000851 0.000934 5C 3s 0.002027 -0.003044 -0.001449 -0.011677 0.001227 -0.001707 5C 4s 0.002717 0.000237 -0.004066 0.005060 0.002896 -0.002385 5C 5s -0.015566 0.006839 -0.003004 -0.042501 -0.012572 0.006119 5C 1pz -0.009647 0.004498 0.007562 0.016421 -0.066544 0.071136 5C 1px -0.087807 0.112800 -0.008825 0.007152 -0.006721 0.010222 5C 1py -0.050236 0.054071 -0.006647 -0.017706 -0.052505 0.058122 5C 2pz -0.014088 0.007067 0.004093 0.006961 -0.054540 0.059174 5C 2px -0.046692 0.073192 -0.004608 0.002263 -0.007778 0.009525 5C 2py -0.039685 0.045663 -0.005572 -0.005855 -0.038950 0.045995 5C 3pz 0.003821 0.000672 0.013178 0.012736 -0.019428 0.011417 5C 3px -0.011435 0.012686 0.003522 0.011836 -0.000916 -0.001002 5C 3py -0.017740 0.013088 0.000263 -0.015779 -0.026508 0.029408 5C 1dz2 0.001524 -0.002388 0.003991 -0.000049 -0.008033 0.006935 5C 1dxz -0.003850 0.004950 0.001291 -0.001256 -0.004187 0.003572 5C 1dyz -0.002535 0.003292 -0.001681 0.000390 0.002993 -0.002478 5C 1dx2y2 -0.004167 0.005287 0.001700 0.002987 -0.003955 0.003627 5C 1dxy 0.004622 -0.005779 0.001906 0.002025 -0.002305 0.001835 5C 2dz2 -0.001325 -0.001821 0.008261 -0.000791 -0.014693 0.012902 5C 2dxz -0.003088 0.007534 0.004072 0.000471 -0.008332 0.007186 5C 2dyz -0.000094 0.002648 -0.003338 -0.004426 0.004943 -0.004353 5C 2dx2y2 -0.000105 0.004741 0.005476 0.003662 -0.009677 0.007419 5C 2dxy 0.001790 -0.006985 0.003335 0.000390 -0.005483 0.004062 5C 1f0 -0.001142 0.001593 -0.000817 -0.000555 0.001347 -0.001107 5C 1f+1 0.001017 -0.001527 -0.001021 -0.000862 0.002690 -0.002563 5C 1f-1 0.001624 -0.001439 0.000738 0.000143 -0.000012 -0.000327 5C 1f+2 0.001401 -0.001716 0.000467 0.000222 -0.002024 0.002045 5C 1f-2 0.000176 -0.000864 0.000135 0.000610 0.000329 -0.000342 5C 1f+3 0.001943 -0.002823 0.000808 -0.000598 -0.001083 0.000871 5C 1f-3 0.002550 -0.002747 -0.000537 0.000516 0.002358 -0.002342 6C 1s 0.000588 0.000705 0.000499 -0.002251 0.000398 0.000425 6C 2s 0.001302 0.001564 0.001083 -0.005038 0.000852 0.000929 6C 3s -0.002101 -0.003078 -0.001371 0.011698 -0.001247 -0.001697 6C 4s -0.002670 0.000238 -0.004037 -0.005037 -0.002802 -0.002391 6C 5s 0.015574 0.006937 -0.002644 0.042491 0.012518 0.006083 6C 1pz -0.009485 -0.004525 -0.007427 0.016660 -0.066328 -0.071265 6C 1px -0.087004 -0.113256 0.008889 0.007113 -0.006671 -0.010211 6C 1py -0.049881 -0.054432 0.006492 -0.017611 -0.052388 -0.058353 6C 2pz -0.013959 -0.007151 -0.004042 0.007125 -0.054384 -0.059308 6C 2px -0.046185 -0.073441 0.004613 0.002275 -0.007781 -0.009561 6C 2py -0.039343 -0.045910 0.005523 -0.005779 -0.038828 -0.046138 6C 3pz 0.003793 -0.000657 -0.013045 0.012900 -0.019479 -0.011526 6C 3px -0.011358 -0.012726 -0.003428 0.011902 -0.000944 0.001004 6C 3py -0.017609 -0.013200 -0.000421 -0.015736 -0.026355 -0.029457 6C 1dz2 -0.001509 -0.002397 0.003990 -0.000004 0.008012 0.006956 6C 1dxz 0.003815 0.004976 0.001299 0.001234 0.004180 0.003594 6C 1dyz 0.002514 0.003306 -0.001684 -0.000370 -0.002987 -0.002488 6C 1dx2y2 0.004133 0.005309 0.001678 -0.003012 0.003943 0.003627 6C 1dxy -0.004579 -0.005803 0.001890 -0.002044 0.002299 0.001837 6C 2dz2 0.001335 -0.001812 0.008262 0.000693 0.014651 0.012939 6C 2dxz 0.003020 0.007538 0.004069 -0.000528 0.008320 0.007223 6C 2dyz 0.000072 0.002656 -0.003306 0.004469 -0.004925 -0.004343 6C 2dx2y2 0.000089 0.004746 0.005454 -0.003733 0.009670 0.007446 6C 2dxy -0.001745 -0.006990 0.003325 -0.000420 0.005457 0.004068 6C 1f0 -0.001132 -0.001600 0.000812 -0.000564 0.001344 0.001110 6C 1f+1 0.001007 0.001532 0.001015 -0.000878 0.002684 0.002567 6C 1f-1 0.001612 0.001449 -0.000737 0.000149 -0.000014 0.000327 6C 1f+2 0.001391 0.001724 -0.000466 0.000231 -0.002019 -0.002051 6C 1f-2 0.000169 0.000865 -0.000131 0.000610 0.000328 0.000346 6C 1f+3 0.001924 0.002834 -0.000810 -0.000590 -0.001079 -0.000875 6C 1f-3 0.002530 0.002763 0.000540 0.000506 0.002351 0.002351 7C 1s 0.000653 0.000166 0.000103 0.000410 0.002091 -0.000473 7C 2s 0.001464 0.000370 0.000215 0.000915 0.004697 -0.001045 7C 3s -0.002583 -0.001056 -0.000482 -0.001496 -0.011100 0.001747 7C 4s -0.003795 0.001354 -0.000221 -0.001436 0.005888 0.004004 7C 5s -0.008877 -0.002934 0.004277 -0.009512 -0.047089 0.001346 7C 1pz -0.000577 0.035327 -0.029910 0.048123 -0.012902 0.040688 7C 1px -0.013541 -0.044416 -0.028203 0.040495 0.001379 0.031585 7C 1py -0.014024 -0.032779 0.055059 -0.083077 -0.025714 -0.064045 7C 2pz 0.001208 0.026358 -0.028636 0.042064 -0.002150 0.034944 7C 2px 0.000181 -0.026569 -0.022055 0.030395 0.002516 0.024723 7C 2py -0.006175 -0.025837 0.041901 -0.064731 -0.015131 -0.052152 7C 3pz -0.000063 0.001548 -0.005802 0.013679 -0.020446 0.001208 7C 3px 0.000019 -0.005658 -0.007112 0.011520 -0.005437 0.005543 7C 3py -0.001498 -0.004719 0.024319 -0.028257 -0.021182 -0.021200 7C 1dz2 -0.000853 -0.002423 0.004346 -0.005610 -0.002727 -0.002856 7C 1dxz 0.000663 0.004585 0.003462 -0.004269 -0.002019 -0.002012 7C 1dyz -0.000154 0.000098 -0.004019 0.004959 -0.000614 0.003123 7C 1dx2y2 0.000454 0.000926 0.005069 -0.006460 0.001615 -0.003954 7C 1dxy 0.000648 0.002320 0.001050 -0.000900 0.000365 -0.000582 7C 2dz2 0.002176 -0.002289 0.009350 -0.011462 -0.001712 -0.005399 7C 2dxz -0.002005 0.006323 0.006498 -0.007344 -0.002135 -0.003290 7C 2dyz 0.001365 0.000341 -0.009147 0.009424 0.004392 0.005838 7C 2dx2y2 -0.000262 0.002993 0.012509 -0.014786 0.001566 -0.007474 7C 2dxy -0.001663 0.001489 0.001545 -0.000865 0.001916 -0.000244 7C 1f0 -0.000227 -0.000506 0.001005 -0.001253 0.000261 -0.000576 7C 1f+1 0.000563 0.000926 0.001890 -0.002369 0.000486 -0.001384 7C 1f-1 -0.000141 0.000037 -0.000122 0.000193 0.000076 0.000119 7C 1f+2 0.000097 0.001558 0.000510 -0.000258 -0.000687 0.000112 7C 1f-2 0.000649 0.001489 -0.001428 0.001962 0.000321 0.001523 7C 1f+3 0.000116 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0.002133 -0.002252 0.001188 3C 2dxz -0.000378 0.000379 -0.000494 0.001021 -0.000533 -0.000859 3C 2dyz -0.000493 -0.000862 0.000018 -0.000989 -0.002868 0.000052 3C 2dx2y2 -0.000075 -0.000041 -0.000552 -0.003162 0.001849 -0.001608 3C 2dxy 0.000935 0.000374 -0.000700 -0.000676 -0.000067 0.000129 3C 1f0 0.000158 0.000041 -0.000305 -0.000385 0.000147 0.000135 3C 1f+1 -0.000047 0.000025 0.000175 0.000460 -0.000282 -0.000198 3C 1f-1 -0.000124 -0.000057 0.000164 -0.000289 0.000040 -0.000208 3C 1f+2 -0.000148 -0.000093 -0.000026 -0.000332 0.000092 -0.000108 3C 1f-2 0.000305 -0.000021 -0.000076 -0.000650 0.000327 0.000249 3C 1f+3 -0.000182 0.000047 -0.000231 0.000660 -0.000266 0.000129 3C 1f-3 -0.000188 -0.000020 -0.000169 -0.000403 0.000277 -0.000082 4C 1s 0.001860 -0.002448 -0.000112 -0.007828 -0.008225 -0.000048 4C 2s 0.004107 -0.005399 -0.000222 -0.017311 -0.018266 -0.000146 4C 3s -0.007620 0.012368 0.000400 0.027943 0.033899 0.000776 4C 4s -0.007389 -0.005914 -0.000742 0.044800 0.031673 -0.001529 4C 5s -0.007537 0.009320 0.001369 0.087482 0.008294 -0.001190 4C 1pz -0.002103 0.010976 -0.002751 -0.065953 -0.055789 -0.005465 4C 1px 0.017840 0.001126 -0.004881 -0.009956 -0.009171 0.013608 4C 1py 0.007658 0.010855 0.001480 -0.047666 -0.039395 0.003412 4C 2pz -0.000131 0.001363 -0.002184 -0.047230 -0.057597 -0.003686 4C 2px 0.000951 -0.002273 -0.003087 -0.007365 -0.009571 0.010798 4C 2py 0.002267 0.003489 0.001348 -0.035096 -0.040141 0.003454 4C 3pz 0.017497 0.017666 -0.001417 -0.069388 0.026306 -0.005107 4C 3px -0.009407 0.008595 -0.010593 -0.019961 -0.002231 0.007423 4C 3py 0.006283 0.008092 0.000521 -0.050798 0.011509 -0.004864 4C 1dz2 -0.000823 -0.000250 -0.002575 0.008595 0.008858 0.001676 4C 1dxz -0.001029 0.000034 0.003497 0.006673 0.007390 -0.001379 4C 1dyz -0.000757 -0.000068 0.004186 0.006482 0.007192 -0.004815 4C 1dx2y2 0.001012 -0.000374 0.004737 -0.008868 -0.009263 -0.006544 4C 1dxy -0.000116 0.000346 -0.008061 -0.002697 -0.003165 0.012271 4C 2dz2 0.001219 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0.000385 -0.000902 0.001329 0.001431 0.001988 -0.000405 6C 1s -0.000002 0.000378 -0.000009 0.000131 0.000056 -0.004471 6C 2s 0.000007 0.000843 -0.000041 0.000287 0.000113 -0.010073 6C 3s 0.000285 -0.001782 0.000621 -0.000507 -0.000297 0.024405 6C 4s -0.001956 -0.002395 -0.002371 -0.001363 -0.000184 -0.000285 6C 5s 0.006591 0.002238 -0.011150 0.004289 0.026176 0.042560 6C 1pz -0.001111 -0.007148 0.011615 0.009478 0.028500 -0.029015 6C 1px 0.000842 0.020367 -0.028010 -0.018504 -0.038027 -0.006605 6C 1py 0.000747 0.002129 -0.004263 -0.002215 0.003149 -0.013868 6C 2pz -0.001798 -0.001826 0.003714 0.012032 0.026919 -0.021000 6C 2px 0.001179 0.004726 -0.005926 -0.023480 -0.026836 -0.003144 6C 2py 0.000866 -0.000672 0.000036 -0.004389 0.004449 -0.024753 6C 3pz 0.005731 0.006130 -0.005204 0.004294 0.016050 0.027016 6C 3px 0.006298 -0.009598 0.009577 -0.003527 -0.000852 0.011542 6C 3py 0.000472 -0.006602 0.005854 0.000165 0.007166 -0.091508 6C 1dz2 -0.003112 0.001083 -0.001067 0.001215 0.002231 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0.000384 0.000903 -0.001329 0.001432 0.001987 0.000406 7C 1s 0.000017 0.000425 0.000112 0.000212 -0.000202 0.004465 7C 2s 0.000051 0.000949 0.000253 0.000471 -0.000427 0.010054 7C 3s 0.000134 -0.002150 -0.000655 -0.000777 0.000260 -0.024383 7C 4s -0.001957 -0.001077 0.000623 -0.002397 0.004528 -0.001930 7C 5s -0.002061 0.008337 0.006639 -0.010220 -0.015704 -0.057947 7C 1pz -0.000543 -0.009128 -0.006367 0.005399 -0.014428 0.017886 7C 1px 0.000649 0.030337 0.018717 -0.015011 0.039766 0.009377 7C 1py 0.000079 0.008317 0.005062 -0.003965 0.012758 -0.017782 7C 2pz -0.000535 -0.002979 -0.002474 0.009089 -0.012845 0.005947 7C 2px 0.000642 0.007448 0.004193 -0.021079 0.030610 0.009089 7C 2py 0.000231 0.002661 0.001636 -0.004199 0.010424 -0.025900 7C 3pz -0.000165 0.005523 0.002342 0.002749 0.004101 -0.057855 7C 3px 0.009872 -0.013118 -0.004484 -0.003482 0.004992 0.009630 7C 3py 0.000259 -0.001932 -0.001018 -0.002563 0.008826 -0.058314 7C 1dz2 -0.001993 0.001880 0.000945 0.001539 -0.002820 0.005498 7C 1dxz 0.002351 -0.003049 -0.001660 -0.002495 0.005070 0.004053 7C 1dyz 0.002421 -0.000204 0.000092 0.000060 0.000146 0.004511 7C 1dx2y2 0.003437 -0.000342 0.000204 0.000006 -0.000031 -0.004647 7C 1dxy -0.004875 -0.001806 -0.001645 -0.002027 0.003971 -0.001048 7C 2dz2 -0.003414 0.001096 -0.000116 0.001528 -0.005993 0.008837 7C 2dxz 0.004298 -0.002476 -0.000721 -0.001719 0.010816 0.005300 7C 2dyz 0.004140 -0.000209 0.000532 0.000767 -0.000086 0.009161 7C 2dx2y2 0.006328 -0.000151 0.000847 -0.000488 -0.000582 -0.005535 7C 2dxy -0.009537 -0.000940 -0.001598 -0.001998 0.008379 -0.000148 7C 1f0 0.000919 -0.001273 -0.000817 -0.001078 0.001795 0.000315 7C 1f+1 -0.000947 0.001261 0.000761 0.001095 -0.001768 0.000462 7C 1f-1 -0.000690 -0.000379 -0.000274 -0.000182 0.000549 0.000038 7C 1f+2 -0.000564 0.000720 0.000457 0.000667 -0.000880 -0.000502 7C 1f-2 0.000663 0.001444 0.000987 0.001253 -0.002224 -0.000199 7C 1f+3 0.001073 0.001075 0.000773 0.001064 -0.001469 0.000080 7C 1f-3 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4C 2dz2 -0.006717 0.004012 0.002703 -0.006709 -0.000719 0.027627 4C 2dxz -0.001855 0.001361 -0.000116 0.009935 0.011698 -0.034289 4C 2dyz -0.000787 -0.003184 -0.005326 -0.016947 -0.019927 0.000955 4C 2dx2y2 -0.001740 0.002393 0.010377 -0.027030 -0.013310 -0.005516 4C 2dxy -0.001171 -0.000394 0.002315 -0.020020 -0.015120 -0.028425 4C 1f0 0.000396 -0.000070 0.000220 0.001371 0.000875 -0.000570 4C 1f+1 0.001762 -0.000582 -0.000147 0.003816 0.001955 -0.000150 4C 1f-1 0.000332 0.000170 0.000400 0.000838 0.000794 0.001239 4C 1f+2 -0.001800 0.000798 0.000598 -0.003197 -0.001691 0.003178 4C 1f-2 -0.000695 0.001101 0.001374 -0.000752 0.001286 -0.001634 4C 1f+3 0.001058 -0.001539 -0.001802 0.001106 -0.001912 0.002801 4C 1f-3 0.000327 0.001145 0.001541 0.001048 0.002791 0.003605 5C 1s -0.000568 -0.000253 0.001958 -0.002199 -0.000489 -0.000118 5C 2s -0.001466 -0.000545 0.004835 -0.005011 -0.001131 -0.000175 5C 3s 0.010228 0.000601 -0.019528 0.028815 0.018597 -0.000376 5C 4s -0.047005 0.001741 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0.004002 -0.002862 -0.006754 -0.000704 -0.027610 7C 2dxz 0.001841 0.001419 0.000018 0.009928 0.011730 0.034362 7C 2dyz 0.000879 -0.002912 0.005461 -0.016941 -0.019970 -0.000993 7C 2dx2y2 0.001680 0.001928 -0.010401 -0.027059 -0.013238 0.005421 7C 2dxy 0.001151 -0.000514 -0.002228 -0.019944 -0.015085 0.028400 7C 1f0 0.000396 0.000089 0.000217 -0.001370 -0.000873 -0.000576 7C 1f+1 0.001748 0.000603 -0.000162 -0.003809 -0.001946 -0.000163 7C 1f-1 0.000335 -0.000145 0.000409 -0.000832 -0.000793 0.001239 7C 1f+2 -0.001787 -0.000800 0.000629 0.003201 0.001683 0.003189 7C 1f-2 -0.000673 -0.001045 0.001415 0.000757 -0.001296 -0.001637 7C 1f+3 0.001028 0.001469 -0.001860 -0.001116 0.001926 0.002803 7C 1f-3 0.000347 -0.001065 0.001585 -0.001033 -0.002794 0.003596 8C 1s 0.000289 0.001608 0.002507 0.009234 0.005135 0.000502 8C 2s 0.000617 0.003496 0.005656 0.020257 0.011201 0.001121 8C 3s -0.001169 -0.007038 -0.015332 -0.045978 -0.026632 -0.007279 8C 4s -0.005200 0.002716 0.033418 0.079930 0.063779 0.015622 8C 5s 0.043035 -0.133779 -0.366856 -1.322891 -0.846636 -0.190772 8C 1pz -0.018420 -0.011793 -0.003891 0.002532 0.009235 0.002047 8C 1px -0.008705 -0.006172 -0.001996 -0.007349 -0.002030 -0.015551 8C 1py -0.008266 -0.008384 -0.010614 -0.008220 0.004436 -0.002689 8C 2pz -0.007745 -0.002811 -0.000845 0.015289 0.009228 -0.008281 8C 2px -0.006626 0.000004 -0.001103 0.007842 0.006687 0.010196 8C 2py -0.006229 -0.007104 -0.006221 -0.019337 -0.003418 0.011760 8C 3pz 0.026084 0.025638 0.037991 0.072031 0.011176 -0.027899 8C 3px 0.003843 -0.024759 0.010751 -0.128551 -0.120390 0.007692 8C 3py 0.045940 0.012626 -0.006918 -0.005750 0.001029 0.010654 8C 1dz2 -0.006043 -0.005905 -0.003839 -0.003358 0.003821 -0.000530 8C 1dxz -0.007493 -0.006623 -0.004322 -0.003419 0.004600 -0.000728 8C 1dyz 0.002680 0.002595 0.001004 0.002691 -0.000151 -0.000353 8C 1dx2y2 -0.006666 -0.006159 -0.004096 -0.002729 0.004676 -0.000009 8C 1dxy -0.005788 -0.005330 -0.003591 -0.002806 0.003800 0.000341 8C 2dz2 -0.021457 -0.017428 -0.011381 -0.010495 0.010825 -0.000059 8C 2dxz -0.018233 -0.013610 -0.010606 -0.014694 0.007781 0.011695 8C 2dyz 0.008170 0.007165 0.003716 0.007710 -0.003359 0.009458 8C 2dx2y2 -0.019309 -0.014727 -0.010990 -0.005609 0.011887 -0.002975 8C 2dxy -0.009610 -0.007312 -0.005205 -0.000042 0.012205 -0.007675 8C 1f0 0.001833 0.001622 0.001042 0.000647 -0.001491 0.000579 8C 1f+1 0.001686 0.001704 0.000796 0.001039 -0.000923 0.000934 8C 1f-1 -0.002495 -0.002326 -0.001398 -0.001364 0.001555 0.000094 8C 1f+2 0.000289 0.000436 0.000457 0.001299 0.000688 0.000678 8C 1f-2 -0.000366 -0.000146 0.000340 0.001792 0.001640 0.000729 8C 1f+3 -0.000231 -0.000485 -0.000448 0.000452 0.000558 0.000155 8C 1f-3 0.002041 0.001826 0.001334 0.001219 -0.001035 -0.000407 9C 1s -0.002326 -0.000689 0.000135 0.008182 0.006711 0.001252 9C 2s -0.005250 -0.001640 0.000268 0.018035 0.014731 0.002764 9C 3s 0.014606 0.005149 0.000966 -0.043030 -0.033604 -0.009091 9C 4s -0.034322 -0.010244 -0.018516 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2dz2 -0.013081 -0.012031 0.019396 0.007801 -0.016274 -0.003779 9C 2dxz -0.006199 -0.007267 0.013295 -0.000212 -0.014735 0.011003 9C 2dyz 0.005260 0.006993 -0.009749 -0.009859 0.000095 -0.001444 9C 2dx2y2 -0.014259 -0.011914 0.024583 0.020939 -0.011387 -0.003868 9C 2dxy 0.000979 0.000076 -0.002107 -0.002636 0.001711 -0.004339 9C 1f0 0.002255 0.002328 -0.003438 -0.002810 0.002021 -0.000083 9C 1f+1 0.001165 0.001150 -0.001513 -0.001769 0.000620 0.000454 9C 1f-1 0.000083 -0.000165 0.000541 0.000034 -0.000303 -0.000266 9C 1f+2 0.000509 0.001359 -0.002108 0.000670 0.002875 0.000820 9C 1f-2 0.000200 0.000174 -0.000280 -0.000116 0.000173 -0.000579 9C 1f+3 0.000391 0.000391 -0.000757 -0.000134 0.000759 -0.000664 9C 1f-3 -0.000482 -0.000825 0.001002 0.001435 0.000130 0.000819 10H 1s 0.002949 -0.003455 -0.004559 -0.001001 -0.006352 -0.005582 10H 2s 0.002319 -0.008005 -0.002749 -0.044932 -0.041848 -0.050495 10H 3s 0.086421 -0.038446 -0.000370 0.225912 0.164967 -0.028089 10H 1pz -0.001399 0.000449 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0.001920 0.001777 8C 1f-1 0.000605 0.001156 0.001095 -0.002207 -0.000217 0.001075 8C 1f+2 0.000535 -0.001882 -0.001750 0.000095 0.002132 0.000381 8C 1f-2 0.001651 -0.003679 -0.003197 0.000907 0.000634 0.002214 8C 1f+3 0.000972 -0.005564 -0.002732 0.004222 0.000336 0.001532 8C 1f-3 -0.000754 -0.000619 -0.000920 0.002022 -0.002264 -0.001233 9C 1s 0.001000 -0.009902 -0.005052 -0.008053 -0.008686 -0.004145 9C 2s 0.001919 -0.022104 -0.011066 -0.018354 -0.019068 -0.008726 9C 3s 0.005993 0.052896 0.037623 0.047801 0.035644 0.008739 9C 4s -0.068615 -0.175562 -0.265829 -0.152345 -0.119435 0.022060 9C 5s -0.033359 3.227066 3.464569 3.186082 2.755318 1.040363 9C 1pz -0.011454 -0.004049 0.026807 -0.008109 0.000667 0.011939 9C 1px 0.025378 0.020098 0.017371 0.052225 -0.024155 0.002411 9C 1py 0.001848 0.012481 0.032320 0.008262 0.020462 -0.014118 9C 2pz 0.055563 -0.014247 0.005351 0.005362 -0.039113 -0.063631 9C 2px -0.023416 -0.038630 -0.024301 -0.073329 0.036050 -0.000841 9C 2py -0.024670 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3C 1dz2 -0.001350 -0.000110 -0.000683 -0.000743 0.002412 -0.003219 3C 1dxz 0.002268 -0.001849 -0.005270 0.003449 0.006409 -0.000317 3C 1dyz -0.008503 -0.002969 0.002610 -0.000654 -0.000105 -0.013418 3C 1dx2y2 -0.002191 -0.002457 0.004883 0.002324 -0.006554 0.000637 3C 1dxy -0.005286 -0.000083 0.007781 0.003241 -0.010712 0.000127 3C 2dz2 -0.009610 -0.001829 -0.001624 -0.002462 0.005841 -0.011645 3C 2dxz -0.053659 -0.046106 0.019159 0.049593 0.038572 -0.063058 3C 2dyz 0.060957 -0.005920 -0.042584 -0.000210 0.020274 0.040661 3C 2dx2y2 0.044325 0.021432 -0.013081 0.033146 -0.020185 0.040019 3C 2dxy 0.044042 0.033794 -0.010101 0.051415 -0.038099 0.051774 3C 1f0 0.003654 0.002687 -0.001712 0.004928 -0.001073 0.003458 3C 1f+1 -0.002511 0.000567 0.000751 -0.002002 -0.000021 -0.003396 3C 1f-1 0.002778 0.001431 -0.001634 -0.001863 -0.000547 0.003086 3C 1f+2 -0.001593 0.000398 -0.000337 -0.001081 0.001408 -0.002119 3C 1f-2 -0.004377 0.000919 -0.000448 0.000203 0.002543 -0.003971 3C 1f+3 -0.006657 -0.001505 0.003796 0.002590 -0.000379 -0.006638 3C 1f-3 -0.001279 -0.002698 0.000920 0.003009 0.000726 -0.001100 4C 1s -0.006643 0.001372 -0.012474 0.005236 -0.012228 -0.003610 4C 2s -0.015234 0.002543 -0.028371 0.011014 -0.027853 -0.007835 4C 3s 0.039719 0.029749 0.014650 -0.025574 0.026656 0.005512 4C 4s -0.003871 -0.268939 0.348834 -0.073926 0.219896 0.080712 4C 5s 1.726214 -0.624469 3.753288 0.058856 1.796323 0.339151 4C 1pz -0.050335 0.019049 -0.073489 0.038893 -0.020793 -0.045288 4C 1px -0.014596 0.007272 -0.005917 0.013817 0.008454 -0.028778 4C 1py -0.014802 0.010418 -0.042411 0.011846 -0.017914 0.028611 4C 2pz -0.178981 -0.001570 -0.109277 0.184513 0.058384 -0.074361 4C 2px -0.017920 0.175804 -0.025738 -0.003660 -0.004930 -0.085322 4C 2py -0.082919 0.088733 -0.068239 0.106076 0.022191 0.078653 4C 3pz -0.837328 0.316141 -0.922051 0.633633 -0.034262 -0.366865 4C 3px 0.014353 1.068383 -0.281384 -0.480745 -0.243126 -0.095303 4C 3py -0.362076 0.459553 -0.625208 -0.059234 -0.217078 -0.375013 4C 1dz2 -0.001748 0.000341 -0.002796 -0.001781 -0.001516 0.000885 4C 1dxz -0.001132 0.000763 -0.002368 0.002096 0.000901 -0.000652 4C 1dyz 0.000679 0.000159 -0.004755 -0.010060 -0.008576 0.000602 4C 1dx2y2 0.002015 -0.001173 0.001790 -0.004098 -0.003865 0.001260 4C 1dxy 0.001596 -0.002418 -0.001416 -0.005553 -0.006075 0.003690 4C 2dz2 0.029421 -0.031925 0.044054 -0.019056 -0.010010 0.006549 4C 2dxz 0.022236 0.013527 -0.006781 -0.029473 -0.040825 0.003054 4C 2dyz 0.042618 -0.028844 0.060477 -0.028399 -0.017926 0.006044 4C 2dx2y2 -0.021001 0.010234 -0.005170 0.032033 0.031752 0.012621 4C 2dxy 0.007002 0.023893 0.011180 -0.004769 -0.004438 -0.014109 4C 1f0 0.000896 0.000953 -0.003291 -0.002215 -0.002654 -0.001472 4C 1f+1 0.001653 0.002725 -0.003621 -0.000799 -0.002022 -0.000447 4C 1f-1 -0.001457 0.000175 -0.004925 0.000759 -0.001363 -0.000834 4C 1f+2 -0.001411 -0.005497 0.005226 0.000122 0.003204 -0.000613 4C 1f-2 -0.000566 0.002552 -0.000296 -0.000411 0.000449 -0.002845 4C 1f+3 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0.117200 0.637553 5C 1dz2 -0.001223 -0.000303 -0.000877 -0.001822 0.004651 -0.004467 5C 1dxz -0.002709 0.000291 0.002419 0.001563 0.000166 -0.001373 5C 1dyz 0.000097 -0.001253 -0.003082 -0.000870 0.008924 -0.011126 5C 1dx2y2 0.003335 0.001649 -0.001737 -0.001384 -0.002527 0.003792 5C 1dxy 0.001415 0.000159 -0.003009 0.000384 0.004229 -0.004308 5C 2dz2 -0.002435 0.017901 0.003584 0.000631 -0.009332 0.003520 5C 2dxz 0.031579 -0.008289 -0.002264 0.001164 -0.035382 0.044923 5C 2dyz -0.056097 -0.029953 0.056008 0.009458 -0.007420 -0.012105 5C 2dx2y2 -0.027002 -0.032755 0.009373 -0.003788 0.031340 -0.030146 5C 2dxy -0.038177 0.015792 0.011612 -0.024759 0.028851 -0.035458 5C 1f0 0.001655 -0.002147 0.000373 0.000755 -0.001453 0.001896 5C 1f+1 -0.000083 0.000898 0.003048 -0.001226 -0.002420 0.000713 5C 1f-1 0.001701 -0.000641 -0.001752 -0.002262 0.000893 0.000055 5C 1f+2 0.001410 0.001820 -0.003385 0.002031 0.002539 -0.000907 5C 1f-2 0.001265 0.004832 -0.005022 -0.003192 0.002885 -0.000074 5C 1f+3 -0.000593 0.001566 0.003722 0.000272 -0.003226 -0.000117 5C 1f-3 -0.000732 0.000230 -0.004105 -0.002758 0.003369 -0.001219 6C 1s -0.008727 0.001535 0.007712 -0.000018 -0.013421 0.006137 6C 2s -0.020031 0.003155 0.017597 -0.000028 -0.030617 0.012865 6C 3s 0.036205 0.011154 0.005363 -0.012437 0.026192 -0.028109 6C 4s 0.094019 -0.145946 -0.300069 0.057400 0.266876 -0.081399 6C 5s 2.618698 -0.422703 -2.729524 0.218055 2.116619 -0.218456 6C 1pz 0.034883 -0.011090 -0.029706 0.028763 0.012139 -0.034407 6C 1px 0.020995 0.000469 -0.013543 0.005239 0.001219 -0.026603 6C 1py -0.056479 0.012270 0.052852 0.018412 -0.039376 0.022406 6C 2pz 0.130496 0.023995 -0.025868 0.039302 -0.047589 -0.151152 6C 2px 0.056939 -0.147194 -0.027323 0.045049 -0.016628 -0.064319 6C 2py -0.163944 0.024872 0.054821 0.106568 0.028525 0.159087 6C 3pz 0.623413 -0.153961 -0.323653 -0.079573 -0.052507 -0.672654 6C 3px 0.230157 -0.683439 -0.377253 0.185556 0.340241 0.322607 6C 3py -0.830288 0.143881 0.483151 -0.322168 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0.002582 -0.002119 -0.002146 0.000475 5C 2dz2 -0.005349 -0.013276 0.012472 -0.001987 -0.004482 -0.001594 5C 2dxz -0.003797 0.025701 -0.054043 -0.010387 0.023487 -0.022748 5C 2dyz -0.005031 -0.006620 0.010975 -0.018359 -0.000025 -0.009835 5C 2dx2y2 -0.014014 -0.011019 -0.013281 -0.007345 0.014884 -0.016185 5C 2dxy -0.004630 -0.059246 0.044893 0.000819 0.002975 0.008367 5C 1f0 0.001192 0.004431 -0.000380 0.000249 -0.001152 -0.000400 5C 1f+1 0.000603 -0.001502 0.001497 0.001084 -0.000347 0.000844 5C 1f-1 -0.001261 -0.000712 -0.003506 -0.001859 0.000940 -0.002324 5C 1f+2 -0.000374 0.002931 -0.000267 -0.000428 -0.003640 0.000213 5C 1f-2 -0.001781 0.001445 -0.001359 0.001287 -0.002869 -0.000018 5C 1f+3 0.000881 -0.002825 0.003100 0.000705 0.001114 0.001301 5C 1f-3 -0.000168 0.001498 0.001021 0.000952 -0.002468 0.001315 6C 1s 0.004897 -0.013203 0.002495 -0.008884 -0.021820 -0.014583 6C 2s 0.010862 -0.029799 0.005476 -0.019846 -0.049397 -0.032994 6C 3s -0.003743 0.032724 0.007669 0.036699 0.072529 0.069766 6C 4s -0.148238 0.266091 -0.144994 0.060655 0.279646 0.060149 6C 5s -0.089397 2.088028 -0.579037 0.283280 2.659720 1.243428 6C 1pz 0.018610 0.043465 0.022480 0.002284 0.050038 0.013573 6C 1px -0.008077 0.038224 -0.019258 -0.019187 0.043946 0.004208 6C 1py 0.009019 0.006148 0.027427 -0.046215 -0.047836 -0.061574 6C 2pz 0.017764 0.093853 -0.032346 0.021523 0.031694 0.075145 6C 2px -0.008329 0.015466 0.004419 -0.085818 0.096997 -0.024685 6C 2py -0.003270 -0.070078 0.075121 -0.073708 -0.059567 -0.114647 6C 3pz 0.204237 0.928568 -0.144589 0.117595 0.719359 0.234965 6C 3px 0.140606 0.258567 -0.038445 0.006309 0.735230 0.193769 6C 3py 0.040705 -0.674060 0.504276 -0.261048 -0.857972 -0.570285 6C 1dz2 -0.003182 -0.003350 -0.000589 0.004836 0.001368 0.001162 6C 1dxz -0.000859 0.003217 -0.000505 -0.001157 0.003544 -0.001242 6C 1dyz -0.001962 0.003884 0.000327 0.000240 0.007595 0.000487 6C 1dx2y2 -0.000005 -0.001235 -0.003433 -0.001223 -0.002458 -0.002959 6C 1dxy 0.001419 -0.000466 0.002651 0.002019 0.002154 -0.000478 6C 2dz2 -0.005368 -0.013280 0.012498 0.001400 0.004566 0.001591 6C 2dxz -0.003799 0.025571 -0.053475 0.012612 -0.023709 0.022808 6C 2dyz -0.005068 -0.006731 0.011699 0.017837 0.000040 0.009854 6C 2dx2y2 -0.014016 -0.011055 -0.012897 0.007747 -0.014907 0.016208 6C 2dxy -0.004664 -0.059271 0.044805 -0.002901 -0.002760 -0.008361 6C 1f0 -0.001193 -0.004434 0.000393 0.000203 -0.001142 -0.000396 6C 1f+1 -0.000601 0.001499 -0.001451 0.001147 -0.000354 0.000843 6C 1f-1 0.001266 0.000727 0.003425 -0.001984 0.000951 -0.002329 6C 1f+2 0.000372 -0.002937 0.000262 -0.000457 -0.003637 0.000215 6C 1f-2 0.001774 -0.001457 0.001416 0.001230 -0.002864 -0.000017 6C 1f+3 -0.000880 0.002825 -0.003070 0.000842 0.001100 0.001302 6C 1f-3 0.000165 -0.001511 -0.000973 0.000985 -0.002470 0.001320 7C 1s 0.008933 -0.005972 -0.003853 -0.016477 -0.004497 0.022182 7C 2s 0.019922 -0.013716 -0.008702 -0.037254 -0.009825 0.050171 7C 3s -0.010074 0.035667 0.001918 0.064802 0.008076 -0.097259 7C 4s -0.247576 -0.009981 0.120438 0.140322 0.105522 -0.142965 7C 5s -1.231564 0.225206 1.034403 1.347509 0.592349 -2.101630 7C 1pz -0.003307 -0.008588 0.005943 0.053906 0.005443 -0.053581 7C 1px -0.022452 -0.009674 0.015851 -0.018124 0.016029 -0.019301 7C 1py -0.025662 -0.000949 0.031608 0.016192 0.036925 -0.066729 7C 2pz -0.030694 -0.042165 0.060980 0.067927 0.013592 -0.101509 7C 2px 0.000593 -0.006989 -0.030308 -0.055230 0.034487 -0.061122 7C 2py -0.024381 -0.030399 0.047418 0.004454 0.094183 -0.102343 7C 3pz -0.301484 -0.252153 0.502530 0.409501 0.624984 -0.840429 7C 3px 0.149831 0.099276 0.010221 0.300872 0.027429 0.013493 7C 3py -0.311693 -0.110099 0.338417 0.346911 0.337536 -0.645510 7C 1dz2 0.000787 0.000039 -0.001450 0.001021 0.000114 0.001725 7C 1dxz -0.003481 0.000880 0.002223 -0.000812 0.002464 -0.002788 7C 1dyz 0.003710 -0.003122 -0.001126 -0.005298 -0.000063 0.001749 7C 1dx2y2 0.001188 -0.004104 0.000241 -0.003874 0.002954 0.004387 7C 1dxy -0.001912 -0.002555 0.003149 -0.006168 0.001674 0.001529 7C 2dz2 0.000072 -0.017515 -0.010328 -0.003964 0.005844 -0.005973 7C 2dxz -0.035242 -0.003524 0.055814 -0.004352 0.005216 -0.006616 7C 2dyz -0.012738 -0.025088 0.028882 -0.016808 0.013874 0.010057 7C 2dx2y2 -0.005435 0.004772 0.002615 -0.000574 -0.027637 0.002001 7C 2dxy -0.017323 -0.006374 0.029493 -0.007559 0.003599 0.005517 7C 1f0 -0.001735 0.000377 0.001540 0.001058 -0.000371 -0.001489 7C 1f+1 -0.002333 -0.000512 0.001769 -0.000209 0.000589 -0.000206 7C 1f-1 -0.002192 -0.000784 0.002692 0.001980 0.000837 -0.001801 7C 1f+2 0.001334 0.001472 0.000458 0.000069 -0.002461 0.000483 7C 1f-2 -0.001821 -0.000452 0.001557 -0.001113 0.000408 -0.001145 7C 1f+3 -0.001567 -0.001001 0.002416 -0.000576 0.001935 -0.000802 7C 1f-3 -0.001643 -0.000903 0.002148 0.000063 -0.000646 0.001838 8C 1s -0.002067 0.005024 -0.000614 0.000581 0.005289 0.000555 8C 2s -0.004220 0.010421 -0.000780 0.001776 0.012283 0.001775 8C 3s -0.017572 0.029498 -0.035394 -0.011573 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-0.000051 0.000430 35O 1f+1 -0.000285 -0.000321 0.000315 0.000390 0.000001 0.000202 35O 1f-1 -0.000078 0.000041 0.000166 0.000154 -0.000176 0.000161 35O 1f+2 -0.000151 0.000064 0.000128 0.000254 0.000016 -0.000397 35O 1f-2 0.000485 -0.000201 -0.000034 0.000388 -0.000036 -0.000405 35O 1f+3 -0.000120 -0.000061 0.000146 0.000481 0.000456 -0.000305 35O 1f-3 -0.000374 -0.000095 0.000290 0.000280 -0.000175 0.000420 132 133 134 135 136 137 0.18074 0.18454 0.18760 0.20036 0.20165 0.21054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000611 0.005771 0.009933 0.001168 0.003866 -0.007447 0Cr 2s -0.000880 -0.018663 -0.032918 -0.004560 -0.015326 0.025777 0Cr 3s 0.006958 0.047257 0.079945 0.008161 0.026650 -0.058026 0Cr 4s -0.007683 0.071880 0.134963 0.023895 0.088134 -0.116159 0Cr 5s 0.295261 -0.187601 -0.378388 -0.236290 1.124183 0.631179 0Cr 6s -0.292292 0.123655 1.047317 0.305289 -2.232524 -2.326032 0Cr 1pz 0.006294 -0.000571 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1Cr 1px 0.016556 -0.009403 -0.020885 0.002973 0.012493 0.010264 1Cr 1py 0.007568 -0.010156 -0.002096 -0.017535 0.004707 -0.001511 1Cr 2pz 0.018338 0.001718 0.007953 -0.023657 0.011565 0.075692 1Cr 2px -0.049229 0.027966 0.061957 -0.008758 -0.036168 -0.030577 1Cr 2py -0.022757 0.029645 0.006332 0.051206 -0.014304 0.004470 1Cr 3pz 0.009743 0.000985 0.005712 -0.008376 -0.000919 0.035722 1Cr 3px -0.009010 0.005229 0.013924 -0.003699 -0.019596 -0.004940 1Cr 3py -0.001939 0.013879 0.000259 0.025623 0.000345 0.002834 1Cr 1dz2 0.008108 0.010066 -0.014759 -0.009383 0.006846 -0.023970 1Cr 1dxz 0.011229 0.005202 0.011994 0.009471 -0.010979 0.008169 1Cr 1dyz 0.008998 0.013670 0.005088 -0.032448 -0.005928 -0.016998 1Cr 1dx2y2 -0.025287 0.004552 -0.006918 -0.020112 -0.005041 0.015156 1Cr 1dxy 0.002875 0.011080 0.001566 0.021478 0.003603 0.019502 1Cr 2dz2 0.005357 0.001766 -0.011124 -0.005799 0.007245 -0.010708 1Cr 2dxz 0.011165 -0.000744 0.000608 -0.000181 -0.004525 0.012222 1Cr 2dyz 0.004460 0.007958 0.000849 -0.022830 -0.004093 -0.009495 1Cr 2dx2y2 -0.011832 0.007180 0.006518 -0.012322 -0.006704 0.003213 1Cr 2dxy -0.001590 0.006304 0.004128 0.010097 -0.000045 0.004678 1Cr 3dz2 0.023944 0.056792 0.083529 0.015284 -0.049305 -0.058855 1Cr 3dxz -0.026937 0.043483 0.121143 0.027224 -0.019332 -0.097207 1Cr 3dyz 0.035650 0.019586 0.034245 0.044430 -0.002530 -0.014101 1Cr 3dx2y2 -0.039668 -0.082478 -0.160855 0.007753 0.064963 0.105412 1Cr 3dxy 0.010384 -0.010439 -0.065629 0.002517 0.019956 0.064688 1Cr 4pz -0.125378 0.100636 0.107658 0.145631 -0.070029 -0.420842 1Cr 4px 0.123581 -0.158877 -0.316468 0.005838 0.250485 0.218524 1Cr 4py 0.040798 -0.101362 -0.070447 -0.159207 -0.015951 0.055516 1Cr 4dz2 0.213616 -0.179345 0.907951 0.456393 0.582513 -0.003683 1Cr 4dxz 0.080127 -0.015999 0.072168 -0.460288 0.447556 0.090284 1Cr 4dyz -0.103053 -0.409774 -0.098090 0.993503 0.212336 0.499009 1Cr 4dx2y2 0.042827 -0.236614 -0.318661 0.292292 -1.267122 0.721521 1Cr 4dxy -0.246350 -0.343375 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2C 2pz 0.182947 -0.099522 0.018454 -0.115929 -0.051987 -0.054516 2C 2px -0.034160 -0.028578 0.031346 0.074726 0.020656 0.075886 2C 2py -0.107501 0.071621 -0.027404 0.036493 0.067121 0.010984 2C 3pz -0.255897 -0.208888 0.003969 0.073993 0.098192 0.739003 2C 3px 0.137821 0.783366 -0.152872 -0.703851 0.788764 -1.204966 2C 3py 1.511682 -0.610998 0.375119 -0.136631 -0.047443 -1.034241 2C 1dz2 -0.005807 0.002892 0.001159 0.003512 -0.002821 0.004023 2C 1dxz -0.002337 0.006083 -0.007130 -0.007547 0.002512 -0.005316 2C 1dyz -0.010882 0.004371 -0.003055 -0.000590 -0.002813 0.008756 2C 1dx2y2 -0.013910 0.006034 -0.004082 0.001504 0.004310 0.006780 2C 1dxy 0.005119 -0.006540 -0.000255 0.000839 -0.004489 0.001444 2C 2dz2 0.000334 0.003532 0.042279 0.014219 0.004936 0.021322 2C 2dxz 0.005296 0.027002 -0.045462 -0.043536 -0.038604 -0.013393 2C 2dyz -0.044072 0.062549 -0.002485 0.025628 0.013800 0.014942 2C 2dx2y2 -0.126685 0.095038 -0.062422 0.066514 0.057830 -0.029430 2C 2dxy 0.044228 -0.046813 0.012231 -0.016672 -0.006127 0.013478 2C 1f0 -0.005527 0.005467 -0.001692 0.002772 0.001936 -0.002370 2C 1f+1 -0.001470 0.000257 -0.000878 0.001204 0.002302 0.000573 2C 1f-1 0.004491 -0.001550 0.001945 -0.002148 -0.001574 -0.000099 2C 1f+2 -0.001471 0.001697 0.001478 0.000768 0.000566 0.001412 2C 1f-2 0.002312 -0.001195 -0.002065 -0.001639 -0.001961 -0.000872 2C 1f+3 -0.003260 0.003841 -0.004033 -0.000559 -0.000920 -0.000873 2C 1f-3 -0.002919 0.004684 0.002071 0.003539 0.003680 0.000836 3C 1s -0.001363 -0.001294 0.002147 -0.004897 0.002503 0.001099 3C 2s -0.003065 -0.003179 0.005024 -0.010415 0.004833 0.002557 3C 3s -0.000852 0.016509 0.001997 -0.020637 0.017341 -0.005253 3C 4s 0.103613 0.095831 -0.189507 0.201816 -0.077380 -0.029358 3C 5s -0.909342 -1.423869 0.973089 0.001907 -0.326675 0.491432 3C 1pz 0.031529 0.008895 -0.075450 0.006885 0.031033 -0.028969 3C 1px 0.016967 -0.029613 -0.022013 0.061251 -0.019823 -0.021263 3C 1py -0.014301 -0.037393 -0.021985 -0.031369 -0.012372 0.003116 3C 2pz 0.015216 -0.027819 -0.003850 0.073816 -0.038540 -0.018810 3C 2px -0.011511 0.076994 0.030432 -0.092628 0.057601 0.024896 3C 2py 0.014542 0.079695 0.022698 -0.080189 0.011868 0.003590 3C 3pz -0.006522 -0.120620 -0.430967 -0.343530 0.284120 0.199284 3C 3px -0.404903 -1.029648 0.216592 1.436600 0.665261 -0.441702 3C 3py -0.331403 -0.559382 -0.094737 -0.089385 0.388105 0.244428 3C 1dz2 -0.000445 0.000600 0.002973 0.000970 0.000043 -0.001430 3C 1dxz -0.003705 -0.011188 -0.005121 0.004012 0.003428 0.002279 3C 1dyz -0.001354 -0.006457 -0.000227 0.011321 0.003230 -0.004095 3C 1dx2y2 0.001295 -0.000987 -0.004872 0.000388 0.000563 0.000194 3C 1dxy -0.000196 0.000891 -0.002321 -0.003808 0.006651 -0.001400 3C 2dz2 -0.010283 0.003970 0.023718 -0.004499 -0.000476 -0.003287 3C 2dxz -0.000366 -0.054104 -0.051697 0.035168 -0.039037 -0.004394 3C 2dyz 0.024465 -0.017090 -0.028181 0.040727 -0.033363 0.009057 3C 2dx2y2 0.018838 0.012667 -0.047341 0.012999 0.007027 -0.005966 3C 2dxy 0.024499 0.035753 -0.039100 -0.026757 0.040151 -0.040680 3C 1f0 0.001702 0.001728 -0.003846 -0.001549 0.002072 -0.002430 3C 1f+1 -0.002307 -0.000645 0.003024 -0.001261 0.003114 0.000237 3C 1f-1 -0.000494 0.000128 -0.000091 -0.001301 0.001452 0.001363 3C 1f+2 -0.000540 0.001189 0.002042 -0.003212 0.000999 0.001081 3C 1f-2 -0.001145 -0.000243 0.001989 -0.003633 0.002507 -0.000962 3C 1f+3 -0.001357 -0.001130 -0.001605 -0.001420 0.001313 -0.001329 3C 1f-3 0.000834 -0.002655 -0.004129 0.001595 -0.001811 -0.000105 4C 1s 0.012005 -0.006204 -0.000365 0.000874 0.011985 -0.010734 4C 2s 0.026893 -0.014207 -0.000783 0.001975 0.026668 -0.024231 4C 3s -0.027060 0.013897 -0.006951 -0.029476 -0.051030 0.017090 4C 4s -0.270757 0.120040 0.040421 0.159269 -0.123282 0.242148 4C 5s -0.890561 0.952537 -0.155087 0.422168 0.352363 0.724637 4C 1pz 0.027049 -0.010234 0.037450 0.000367 -0.005965 -0.027765 4C 1px 0.023033 -0.026945 -0.035585 -0.028097 -0.012355 0.008986 4C 1py -0.010232 0.008561 -0.018954 0.001139 0.017385 0.012655 4C 2pz 0.059736 0.055816 0.134283 0.006566 -0.037336 -0.006771 4C 2px -0.018351 -0.120307 -0.158204 0.027844 0.024093 0.161951 4C 2py 0.022858 -0.012128 -0.004571 0.002114 0.003599 0.110290 4C 3pz 0.633115 0.056927 0.256841 -0.240750 0.141988 0.157941 4C 3px 0.084585 -0.530605 -0.040959 0.239611 -0.227581 0.503836 4C 3py 0.092488 -0.144783 0.054105 -0.169468 0.071363 0.552651 4C 1dz2 0.002827 -0.002832 -0.002927 -0.002083 -0.000381 -0.001512 4C 1dxz -0.001724 0.003337 0.003788 0.002771 -0.000128 0.002787 4C 1dyz -0.001563 -0.003684 -0.005918 -0.002993 0.000826 -0.004415 4C 1dx2y2 0.000860 -0.002005 -0.005113 0.001155 -0.000143 -0.005812 4C 1dxy 0.002394 -0.004909 0.001871 0.000917 -0.000253 -0.003336 4C 2dz2 0.016917 -0.000064 0.013753 -0.009947 -0.016217 -0.049971 4C 2dxz -0.022225 -0.044693 -0.021387 0.027643 0.014582 0.044836 4C 2dyz -0.024359 0.001037 -0.017924 0.017537 0.002848 -0.008053 4C 2dx2y2 0.031820 -0.022142 0.015905 -0.008976 -0.003012 0.024833 4C 2dxy -0.025055 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0.014187 5C 2pz -0.040710 0.038914 0.110949 0.023028 -0.037437 -0.050199 5C 2px -0.036857 -0.075145 -0.160719 -0.073378 0.009968 0.125224 5C 2py 0.057229 0.071517 -0.072872 0.055701 -0.002755 0.008534 5C 3pz -0.064732 -0.250922 0.218119 0.290818 0.088027 -0.048982 5C 3px 0.142854 0.106108 -0.278363 -0.630711 -0.367731 0.125527 5C 3py 0.275335 0.351112 -0.026234 -0.095384 -0.293573 -0.206285 5C 1dz2 -0.002417 -0.001792 0.002740 -0.001786 -0.001891 0.001901 5C 1dxz -0.000229 0.001606 -0.000458 -0.003081 0.001246 -0.000824 5C 1dyz -0.005350 -0.002819 0.008364 -0.007945 0.001519 0.001645 5C 1dx2y2 0.003835 0.004712 -0.001527 0.001215 -0.000929 -0.004097 5C 1dxy -0.000921 -0.003548 -0.003354 0.000623 -0.000469 0.000413 5C 2dz2 0.002778 -0.004915 0.023095 0.017141 -0.010993 -0.018512 5C 2dxz 0.005961 0.013909 -0.005867 -0.020032 0.008168 0.020761 5C 2dyz -0.026043 -0.019717 -0.003518 -0.016780 0.008316 0.025347 5C 2dx2y2 -0.009399 -0.003100 -0.009466 -0.026764 0.020135 0.016831 5C 2dxy 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0.022752 0.014507 6C 2pz 0.040603 0.039120 0.110897 0.022926 0.037585 -0.049647 6C 2px 0.037285 -0.074991 -0.160701 -0.073331 -0.010417 0.124079 6C 2py -0.057480 0.071331 -0.072956 0.055731 0.002819 0.008528 6C 3pz 0.065190 -0.251291 0.217957 0.291158 -0.087000 -0.060399 6C 3px -0.142991 0.105742 -0.279064 -0.632127 0.364744 0.117125 6C 3py -0.276795 0.351101 -0.026163 -0.096739 0.292970 -0.192580 6C 1dz2 -0.002431 0.001773 -0.002739 0.001788 -0.001895 -0.001933 6C 1dxz -0.000222 -0.001613 0.000455 0.003075 0.001257 0.000787 6C 1dyz -0.005359 0.002785 -0.008374 0.007937 0.001528 -0.001715 6C 1dx2y2 0.003850 -0.004695 0.001530 -0.001207 -0.000923 0.004133 6C 1dxy -0.000945 0.003548 0.003350 -0.000626 -0.000470 -0.000353 6C 2dz2 0.002771 0.004922 -0.023087 -0.017104 -0.011084 0.018350 6C 2dxz 0.006032 -0.013888 0.005870 0.020019 0.008218 -0.020729 6C 2dyz -0.026114 0.019611 0.003492 0.016715 0.008323 -0.025675 6C 2dx2y2 -0.009406 0.003055 0.009432 0.026737 0.020278 -0.016883 6C 2dxy 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0.001149 -0.017414 0.012606 7C 2pz -0.060458 0.055722 0.134242 0.006255 0.037189 -0.005837 7C 2px 0.018940 -0.120338 -0.158137 0.028044 -0.023757 0.161592 7C 2py -0.023157 -0.012211 -0.004622 0.001960 -0.003525 0.110089 7C 3pz -0.636302 0.055155 0.256782 -0.241320 -0.143697 0.171586 7C 3px -0.082939 -0.530862 -0.041146 0.239220 0.230813 0.503029 7C 3py -0.094132 -0.145048 0.054417 -0.169215 -0.071379 0.557188 7C 1dz2 0.002815 0.002845 0.002928 0.002084 -0.000369 0.001535 7C 1dxz -0.001715 -0.003344 -0.003782 -0.002769 -0.000150 -0.002837 7C 1dyz -0.001569 0.003685 0.005917 0.002988 0.000842 0.004468 7C 1dx2y2 0.000857 0.002007 0.005116 -0.001158 -0.000140 0.005798 7C 1dxy 0.002383 0.004918 -0.001861 -0.000915 -0.000263 0.003294 7C 2dz2 0.016839 0.000060 -0.013739 0.009951 -0.016142 0.050102 7C 2dxz -0.022464 0.044701 0.021385 -0.027726 0.014398 -0.044780 7C 2dyz -0.024363 -0.001136 0.017944 -0.017607 0.002810 0.007838 7C 2dx2y2 0.031856 0.022269 -0.015917 0.009081 -0.002999 -0.024798 7C 2dxy -0.025053 0.009754 0.038510 -0.032342 0.018949 -0.033519 7C 1f0 0.003271 0.002461 -0.002232 0.001545 -0.000260 0.002899 7C 1f+1 -0.000295 0.001967 0.000328 0.000088 -0.000425 -0.001307 7C 1f-1 -0.004017 -0.000117 0.001660 -0.001734 0.001625 -0.002269 7C 1f+2 0.003674 0.005256 0.000229 0.001380 -0.000806 -0.004459 7C 1f-2 0.000604 0.000360 -0.000163 -0.001977 -0.002100 -0.000975 7C 1f+3 -0.000932 0.002896 0.001424 -0.000896 -0.000863 -0.004060 7C 1f-3 -0.001802 0.001089 0.004535 -0.003973 0.001399 -0.002220 8C 1s -0.001368 0.001285 -0.002152 0.004885 0.002512 -0.001100 8C 2s -0.003078 0.003160 -0.005035 0.010392 0.004850 -0.002570 8C 3s -0.000803 -0.016582 -0.002057 0.020598 0.017440 0.005253 8C 4s 0.104170 -0.094795 0.189960 -0.201472 -0.077695 0.030090 8C 5s -0.915531 1.417855 -0.974442 -0.003087 -0.328767 -0.482038 8C 1pz -0.031495 0.008624 -0.075469 0.006979 -0.031102 -0.029650 8C 1px -0.016812 -0.029810 -0.022113 0.061204 0.020005 -0.021771 8C 1py 0.014534 -0.037356 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0.007064 0.006246 8C 2dxy 0.024602 -0.035602 0.039073 0.026623 0.040325 0.040981 8C 1f0 -0.001705 0.001717 -0.003845 -0.001541 -0.002084 -0.002444 8C 1f+1 0.002306 -0.000633 0.003031 -0.001251 -0.003114 0.000234 8C 1f-1 0.000494 0.000132 -0.000088 -0.001298 -0.001456 0.001367 8C 1f+2 0.000536 0.001202 0.002048 -0.003210 -0.001008 0.001104 8C 1f-2 0.001151 -0.000228 0.002000 -0.003623 -0.002514 -0.000930 8C 1f+3 0.001367 -0.001130 -0.001604 -0.001413 -0.001316 -0.001350 8C 1f-3 -0.000818 -0.002668 -0.004135 0.001590 0.001813 -0.000119 9C 1s -0.001352 -0.001366 -0.002867 -0.002342 0.002499 -0.004485 9C 2s -0.002631 -0.003211 -0.006357 -0.004855 0.004858 -0.009625 9C 3s -0.017135 -0.004406 -0.001797 -0.012637 0.007942 -0.004148 9C 4s 0.262838 0.246151 0.140620 0.220062 -0.151880 0.225131 9C 5s -0.626234 -0.917892 -0.655810 0.100806 -0.205926 -2.007642 9C 1pz 0.038405 0.008564 -0.042485 0.024818 -0.042368 -0.028021 9C 1px 0.003900 0.038243 -0.036813 -0.028239 0.012378 -0.051350 9C 1py 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0.062261 -0.066733 0.057810 0.028682 9C 2dxy 0.044054 0.046985 -0.012186 0.016694 -0.006102 -0.013308 9C 1f0 0.005506 0.005489 -0.001683 0.002777 -0.001937 -0.002326 9C 1f+1 0.001460 0.000258 -0.000873 0.001212 -0.002304 0.000606 9C 1f-1 -0.004497 -0.001565 0.001942 -0.002155 0.001568 -0.000094 9C 1f+2 0.001475 0.001705 0.001478 0.000769 -0.000559 0.001374 9C 1f-2 -0.002311 -0.001202 -0.002066 -0.001647 0.001951 -0.000869 9C 1f+3 0.003247 0.003857 -0.004030 -0.000562 0.000911 -0.000884 9C 1f-3 0.002899 0.004694 0.002077 0.003547 -0.003672 0.000869 10H 1s 0.003592 -0.003164 0.011470 0.004201 -0.010460 0.006462 10H 2s 0.196477 -0.029300 -0.012913 -0.197604 -0.231902 -0.045282 10H 3s -0.711847 -0.967284 0.093519 1.253855 -0.085717 1.494695 10H 1pz 0.015480 0.000447 -0.002199 -0.021374 -0.009050 -0.009874 10H 1px -0.013937 -0.004666 0.002081 0.013118 0.014492 0.012628 10H 1py 0.011422 -0.006048 0.001039 0.003959 -0.000705 -0.009184 11H 1s -0.006740 -0.001103 -0.002717 -0.009742 0.011001 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0.901486 0.722010 4C 3py -0.321916 0.510528 -0.596347 0.950671 -0.096292 -0.034002 4C 1dz2 0.001182 -0.000021 0.003157 -0.003620 0.002169 0.000798 4C 1dxz -0.003402 -0.004367 -0.001345 -0.001262 0.002420 -0.000693 4C 1dyz 0.003844 0.000751 -0.002795 0.002709 -0.001957 -0.000906 4C 1dx2y2 -0.000112 0.006236 0.000740 -0.000275 0.002157 0.001231 4C 1dxy -0.002079 0.000001 -0.000358 0.000590 0.000590 0.002920 4C 2dz2 0.010303 0.008115 -0.002982 0.003936 0.004411 0.000218 4C 2dxz 0.004985 0.018833 0.035606 -0.009981 -0.016802 -0.014254 4C 2dyz -0.014415 0.049859 -0.002511 0.013267 -0.022535 0.026516 4C 2dx2y2 0.001831 -0.008229 -0.047342 0.056489 -0.036233 0.026960 4C 2dxy -0.021183 0.021504 -0.000512 0.008125 -0.014398 0.032060 4C 1f0 -0.001317 -0.000702 0.000711 -0.000282 0.000203 -0.001858 4C 1f+1 -0.000430 0.001698 0.002197 -0.003329 0.003950 -0.004473 4C 1f-1 -0.001511 0.000555 0.001434 -0.002188 0.002856 -0.001914 4C 1f+2 0.000096 0.000407 -0.001123 -0.000404 -0.000036 0.002474 4C 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-0.002956 4C 1dx2y2 -0.007963 0.004632 0.000156 -0.005082 -0.003338 0.001874 4C 1dxy -0.009581 0.002440 0.003017 -0.001900 -0.004934 0.002099 4C 2dz2 -0.037171 -0.001605 -0.008223 -0.001450 -0.012459 -0.001840 4C 2dxz 0.030586 -0.024178 0.042280 0.036700 0.006010 -0.003604 4C 2dyz -0.021238 0.009533 0.021157 -0.028170 0.003481 0.016633 4C 2dx2y2 -0.009684 0.065758 -0.025075 0.005988 -0.036361 -0.018525 4C 2dxy 0.007267 0.038905 0.005572 -0.010767 -0.019824 -0.023275 4C 1f0 -0.000712 -0.002261 -0.002339 0.001372 -0.000375 -0.001998 4C 1f+1 0.001796 -0.008743 0.000732 0.001330 0.000965 -0.000291 4C 1f-1 -0.000330 -0.000862 -0.001413 -0.000613 -0.000861 0.000843 4C 1f+2 -0.000309 0.004817 0.000734 -0.003237 -0.000768 0.000897 4C 1f-2 0.004000 0.001219 0.001587 0.004218 0.002786 0.003754 4C 1f+3 0.002086 0.000396 -0.000497 -0.001124 0.001007 0.000932 4C 1f-3 -0.002025 -0.005973 -0.000434 0.004117 0.002139 0.002321 5C 1s 0.010456 -0.007501 -0.002705 -0.005070 0.000681 0.003849 5C 2s 0.024044 -0.014750 -0.005853 -0.011389 0.002513 0.009095 5C 3s -0.054072 -0.081279 -0.001407 0.037316 -0.037852 -0.013767 5C 4s -0.021922 0.847203 0.101696 -0.093093 0.202812 -0.005312 5C 5s -0.380380 -0.888058 -0.144536 0.594044 -0.927053 -1.097805 5C 1pz -0.015695 0.016442 0.007698 -0.006509 -0.026040 0.058250 5C 1px 0.004812 0.016648 -0.026143 -0.015090 0.026215 0.020334 5C 1py 0.028114 -0.056304 0.013057 0.031050 0.013985 0.024402 5C 2pz -0.007557 0.098695 0.070568 -0.012992 0.022291 0.049042 5C 2px -0.021152 0.046128 0.049555 -0.068581 0.009839 0.156617 5C 2py 0.049303 -0.200694 0.056435 0.003191 -0.070297 0.149092 5C 3pz -0.515151 0.666922 -0.058517 -0.368042 0.123731 -0.543544 5C 3px 0.309927 0.178842 0.594037 -0.873373 0.818438 0.243311 5C 3py 0.461757 -0.921506 -0.675105 0.254263 -0.221435 -0.241039 5C 1dz2 -0.006569 -0.004715 0.002662 -0.001738 -0.003617 0.000553 5C 1dxz -0.004287 -0.003314 -0.000304 0.000975 -0.001081 -0.006296 5C 1dyz -0.011531 0.002193 -0.003299 0.003334 0.000642 -0.006989 5C 1dx2y2 0.008763 0.003673 0.004213 -0.005262 -0.001830 0.002973 5C 1dxy -0.002606 0.001859 -0.001645 -0.003303 0.001925 0.002997 5C 2dz2 -0.008038 -0.018187 -0.012924 0.020476 -0.004694 -0.019794 5C 2dxz -0.005628 -0.023315 0.005355 0.022951 -0.026520 0.027287 5C 2dyz -0.042092 -0.037707 -0.011447 0.025579 0.001901 0.011445 5C 2dx2y2 0.002369 0.055503 0.038947 0.001933 0.014492 0.001393 5C 2dxy 0.001505 0.020290 0.000096 0.029998 0.026550 -0.051611 5C 1f0 0.000436 -0.002438 -0.000446 0.000964 0.000435 -0.000766 5C 1f+1 -0.000656 -0.007658 0.000935 -0.001431 0.000834 -0.003684 5C 1f-1 -0.001358 -0.002346 -0.000948 -0.002641 -0.002356 0.002482 5C 1f+2 -0.001701 -0.000187 -0.001480 0.000102 -0.003450 0.004473 5C 1f-2 0.003851 0.005773 0.000845 -0.001555 0.000387 -0.004674 5C 1f+3 -0.003139 -0.005824 -0.001299 0.003286 0.000462 0.001349 5C 1f-3 -0.002010 0.005857 0.001229 -0.002915 -0.001860 0.002180 6C 1s 0.010460 -0.007501 0.002706 -0.005073 -0.000665 0.003844 6C 2s 0.024054 -0.014751 0.005855 -0.011395 -0.002478 0.009085 6C 3s -0.054052 -0.081256 0.001327 0.037381 0.037795 -0.013805 6C 4s -0.022239 0.847134 -0.101157 -0.093274 -0.202932 -0.004917 6C 5s -0.380696 -0.888296 0.141961 0.594891 0.925215 -1.099695 6C 1pz 0.015672 -0.016458 0.007669 0.006527 -0.026110 -0.058256 6C 1px -0.004821 -0.016655 -0.026165 0.014989 0.026108 -0.020354 6C 1py -0.028079 0.056294 0.013183 -0.030995 0.013982 -0.024443 6C 2pz 0.007650 -0.098730 0.070468 0.013226 0.022447 -0.049217 6C 2px 0.021208 -0.046007 0.049471 0.068688 0.009118 -0.156599 6C 2py -0.049302 0.200691 0.056569 -0.002992 -0.070657 -0.148996 6C 3pz 0.515750 -0.667271 -0.060099 0.367313 0.125007 0.542756 6C 3px -0.306527 -0.178546 0.592107 0.876127 0.815890 -0.244022 6C 3py -0.461791 0.921429 -0.674482 -0.256402 -0.221241 0.242575 6C 1dz2 -0.006575 -0.004715 -0.002652 -0.001740 0.003622 0.000550 6C 1dxz -0.004292 -0.003314 0.000309 0.000977 0.001069 -0.006292 6C 1dyz -0.011532 0.002193 0.003300 0.003348 -0.000660 -0.006981 6C 1dx2y2 0.008758 0.003673 -0.004201 -0.005278 0.001829 0.002970 6C 1dxy -0.002604 0.001861 0.001660 -0.003296 -0.001914 0.002999 6C 2dz2 -0.008050 -0.018158 0.012936 0.020524 0.004596 -0.019801 6C 2dxz -0.005520 -0.023326 -0.005505 0.022950 0.026636 0.027221 6C 2dyz -0.042041 -0.037717 0.011415 0.025644 -0.001867 0.011473 6C 2dx2y2 0.002257 0.055461 -0.039017 0.001796 -0.014420 0.001441 6C 2dxy 0.001520 0.020285 -0.000206 0.029974 -0.026743 -0.051561 6C 1f0 -0.000436 0.002438 -0.000445 -0.000965 0.000431 0.000765 6C 1f+1 0.000658 0.007654 0.000929 0.001433 0.000843 0.003682 6C 1f-1 0.001357 0.002346 -0.000956 0.002636 -0.002366 -0.002478 6C 1f+2 0.001697 0.000188 -0.001480 -0.000107 -0.003458 -0.004464 6C 1f-2 -0.003845 -0.005773 0.000838 0.001561 0.000401 0.004674 6C 1f+3 0.003134 0.005820 -0.001296 -0.003290 0.000466 -0.001349 6C 1f-3 0.002014 -0.005855 0.001217 0.002920 -0.001865 -0.002180 7C 1s -0.011788 -0.004068 0.001809 0.000263 -0.002704 -0.001642 7C 2s -0.026444 -0.007181 0.004830 0.000266 -0.006253 -0.003482 7C 3s 0.034018 -0.088859 -0.041425 0.026684 0.011578 0.009399 7C 4s 0.206020 0.787191 0.202315 -0.199448 0.006960 0.037351 7C 5s 0.395267 -1.322672 -1.264895 -0.320926 0.314624 -0.331313 7C 1pz -0.026716 -0.037493 0.026070 0.015232 0.002130 -0.063492 7C 1px 0.006796 -0.013740 -0.045126 -0.006139 0.002288 0.006897 7C 1py -0.028099 -0.040849 -0.006341 0.036428 0.029673 0.035363 7C 2pz -0.037703 -0.154538 -0.082397 0.062288 -0.050783 -0.116922 7C 2px -0.064086 -0.050771 0.012235 -0.025975 -0.050931 0.072488 7C 2py -0.073843 -0.154712 -0.031891 0.012893 0.080789 0.132100 7C 3pz -0.625035 -1.141775 -0.254996 0.055445 0.011976 -0.162653 7C 3px 0.117196 -0.291808 -0.534547 0.179513 -0.285179 1.252903 7C 3py -0.183412 -0.769004 -0.512170 -0.043108 -0.403736 -0.165519 7C 1dz2 -0.000400 -0.004354 -0.001611 0.000307 0.003020 -0.001373 7C 1dxz 0.004099 -0.004452 -0.002732 -0.000406 0.000915 0.000308 7C 1dyz -0.008210 0.000094 0.001106 0.002323 -0.000281 -0.002957 7C 1dx2y2 -0.007973 0.004636 -0.000128 -0.005079 0.003340 0.001861 7C 1dxy -0.009595 0.002445 -0.002999 -0.001907 0.004940 0.002087 7C 2dz2 -0.037227 -0.001573 0.008323 -0.001450 0.012495 -0.001845 7C 2dxz 0.030584 -0.024212 -0.042553 0.036544 -0.006121 -0.003572 7C 2dyz -0.021368 0.009556 -0.021001 -0.028241 -0.003351 0.016607 7C 2dx2y2 -0.009555 0.065767 0.025100 0.006139 0.036290 -0.018644 7C 2dxy 0.007313 0.038898 -0.005539 -0.010719 0.019637 -0.023339 7C 1f0 0.000702 0.002263 -0.002332 -0.001376 -0.000374 0.001997 7C 1f+1 -0.001795 0.008746 0.000743 -0.001321 0.000965 0.000274 7C 1f-1 0.000330 0.000862 -0.001416 0.000611 -0.000865 -0.000843 7C 1f+2 0.000322 -0.004819 0.000712 0.003237 -0.000773 -0.000889 7C 1f-2 -0.004004 -0.001218 0.001606 -0.004212 0.002793 -0.003756 7C 1f+3 -0.002091 -0.000398 -0.000506 0.001121 0.001007 -0.000931 7C 1f-3 0.002021 0.005977 -0.000423 -0.004109 0.002135 -0.002337 8C 1s -0.007598 0.004114 0.002728 -0.003151 -0.001453 -0.000515 8C 2s -0.015583 0.009630 0.005320 -0.005826 -0.004684 -0.001941 8C 3s -0.038785 -0.023975 0.035791 -0.023206 0.059242 0.034465 8C 4s 0.534038 -0.011370 -0.249927 0.224877 -0.234592 -0.149040 8C 5s -3.466235 0.023688 -0.039612 -0.784245 0.902460 1.111077 8C 1pz -0.021512 0.022159 -0.025077 0.059681 -0.010433 -0.012243 8C 1px -0.043172 -0.002160 0.019474 0.014233 0.021799 0.018444 8C 1py 0.040796 0.005301 -0.008508 0.012129 0.016669 0.034222 8C 2pz -0.042489 0.050104 0.025649 0.032933 0.046932 0.019171 8C 2px 0.059430 0.019069 -0.101218 -0.045960 -0.039498 -0.029126 8C 2py 0.053039 -0.017195 -0.064119 0.023645 -0.054920 -0.019770 8C 3pz -0.543660 -1.068227 0.373634 -0.152064 0.972130 0.156319 8C 3px 1.562146 -0.300366 -0.690694 -0.243203 -1.215871 -1.350090 8C 3py 0.491175 0.380308 -0.297895 -1.236510 -0.364587 -0.173836 8C 1dz2 -0.004172 -0.001596 0.003604 0.000215 0.003295 -0.000202 8C 1dxz -0.007260 -0.001218 0.002442 0.006732 0.000177 0.006038 8C 1dyz -0.008259 0.002035 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1px -0.000136 -0.020648 0.005698 -0.008108 -0.009709 0.003874 3C 1py 0.025058 -0.003497 0.004224 -0.024438 0.009394 -0.038168 3C 2pz 0.015129 -0.046348 0.014990 0.006041 0.013323 0.058647 3C 2px 0.008112 0.095248 -0.023222 0.075219 0.011757 -0.016761 3C 2py 0.035842 0.037470 0.050429 -0.007575 0.033122 -0.025716 3C 3pz -0.554889 -0.591399 0.513912 0.488216 0.421986 -0.498036 3C 3px 1.298323 1.599741 -1.002388 1.777655 -0.431052 0.354317 3C 3py 0.112744 0.722396 -0.351186 -0.249172 0.787539 0.681112 3C 1dz2 0.004467 0.001852 -0.002715 -0.000045 -0.002831 -0.000718 3C 1dxz -0.004794 0.002047 -0.003626 0.005094 0.001173 0.008446 3C 1dyz -0.001447 0.003918 0.000317 0.008686 -0.003892 0.002486 3C 1dx2y2 -0.007328 -0.005868 0.003144 -0.002037 -0.000323 -0.001002 3C 1dxy 0.004327 -0.000144 0.000678 -0.002685 0.002264 -0.008347 3C 2dz2 0.015115 0.000134 0.017783 -0.001555 -0.007608 -0.017471 3C 2dxz -0.023128 -0.039262 0.024908 -0.063777 -0.024792 -0.044092 3C 2dyz -0.046888 -0.057132 0.024075 -0.012962 -0.016152 0.025528 3C 2dx2y2 -0.018281 -0.018626 0.009043 0.001112 -0.046945 0.028356 3C 2dxy 0.026175 0.011471 -0.018533 0.025683 -0.041738 0.015371 3C 1f0 0.000735 0.000354 -0.002148 0.001132 -0.005090 0.000643 3C 1f+1 0.000805 0.003101 -0.001976 0.001753 0.000923 -0.000848 3C 1f-1 -0.001191 0.000607 0.000425 0.002936 0.001068 0.001491 3C 1f+2 -0.001260 0.000575 0.000749 0.001984 -0.001000 0.000189 3C 1f-2 0.002134 0.001200 0.000090 0.003200 -0.002465 0.001850 3C 1f+3 0.000775 0.002596 0.000865 -0.001180 -0.000623 -0.004993 3C 1f-3 -0.002769 -0.003015 0.000453 -0.002807 -0.002465 -0.000554 4C 1s 0.005512 -0.001553 0.002196 0.003324 0.001634 -0.016572 4C 2s 0.013491 -0.003928 0.003541 0.006912 0.000809 -0.037341 4C 3s -0.044230 0.030195 0.024329 0.003661 0.109229 0.064530 4C 4s 0.115878 -0.149800 -0.273941 -0.169350 -0.922920 0.222255 4C 5s -1.598627 1.498717 1.167135 1.224114 2.700589 -0.752730 4C 1pz -0.011074 -0.008462 0.053679 -0.051302 -0.031086 -0.033654 4C 1px 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-0.000599 0.001437 5C 1f+2 0.002768 0.000994 0.003472 -0.002478 -0.003701 -0.003200 5C 1f-2 0.002165 -0.001053 -0.000927 -0.001380 0.003440 -0.004328 5C 1f+3 -0.000597 0.002243 0.000570 -0.000354 -0.004337 -0.007016 5C 1f-3 -0.000651 0.001663 -0.002706 -0.001682 0.001454 0.000150 6C 1s 0.013308 -0.001700 -0.030588 0.029323 -0.002675 0.004582 6C 2s 0.030090 -0.004473 -0.068914 0.065271 -0.006345 0.010336 6C 3s -0.049136 0.000168 0.095598 -0.090920 0.033342 -0.012826 6C 4s -0.205482 0.105988 0.684094 -0.599936 -0.147606 -0.090316 6C 5s 0.466375 1.815149 -0.947432 0.650239 0.250901 -0.821806 6C 1pz -0.043885 -0.019110 0.023783 0.056671 0.001187 0.057175 6C 1px 0.019895 -0.037099 -0.022737 -0.009429 -0.060294 -0.111782 6C 1py 0.011604 0.081431 0.052508 0.001095 -0.036382 -0.059802 6C 2pz -0.099956 0.034498 0.041101 0.258583 0.018885 0.167363 6C 2px 0.237184 -0.092184 -0.105399 -0.005651 -0.231120 -0.329135 6C 2py -0.023366 0.158207 0.190248 -0.064368 -0.133262 -0.143336 6C 3pz 0.136299 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0.001307 0.000392 -0.001697 -0.000771 0.000160 33O 2dz2 -0.000431 -0.009950 0.005220 0.002217 0.001948 0.002441 33O 2dxz 0.009408 -0.008468 0.004901 0.009674 0.011961 -0.001231 33O 2dyz -0.002404 -0.012959 0.001276 0.006182 0.001870 0.000663 33O 2dx2y2 -0.011921 0.015379 -0.001832 -0.009350 -0.005673 0.005787 33O 2dxy -0.002227 -0.001960 0.002582 0.001025 0.002803 0.004229 33O 1f0 -0.000325 -0.000435 -0.000177 -0.000064 0.000926 -0.000738 33O 1f+1 0.000808 0.000102 0.000258 0.001040 -0.000169 -0.000268 33O 1f-1 -0.001076 -0.000630 -0.001224 -0.001036 0.001562 -0.000718 33O 1f+2 -0.000694 0.000637 -0.000023 -0.000237 -0.000891 0.000936 33O 1f-2 0.000345 0.001063 0.000536 0.000062 -0.000479 -0.000579 33O 1f+3 -0.000277 0.000378 0.000036 -0.000495 -0.000144 0.000361 33O 1f-3 -0.000389 -0.000127 0.000373 0.000062 0.000345 -0.000359 34O 1s -0.013673 0.006589 0.009776 -0.003567 0.009532 0.007402 34O 2s -0.035200 0.017067 0.025352 -0.008414 0.024912 0.016524 34O 3s 0.083243 -0.043142 -0.061134 0.008137 -0.064630 0.001101 34O 4s -0.049128 0.052948 0.038468 0.053782 0.053998 -0.214259 34O 5s 1.681780 -0.926018 -1.126489 -0.089084 -1.201898 0.376839 34O 1pz 0.013694 0.018063 -0.014488 0.012664 -0.071945 0.003324 34O 1px 0.047528 -0.063030 -0.094174 0.058177 -0.060609 0.012938 34O 1py -0.041294 0.024282 0.087853 0.012251 0.052801 -0.012903 34O 2pz 0.012570 0.019780 -0.024214 0.022544 -0.057102 0.002958 34O 2px 0.084429 -0.055256 -0.106755 0.060223 -0.065795 -0.025801 34O 2py -0.053668 0.031280 0.088986 -0.000187 0.041943 0.000142 34O 3pz 0.016255 0.109685 -0.009013 -0.062849 -0.238533 0.092021 34O 3px 0.511508 -0.488858 -0.581882 0.118362 -0.408589 -0.002925 34O 3py -0.118238 -0.005078 0.261557 0.123035 0.267404 -0.143087 34O 1dz2 0.000409 -0.000732 -0.001103 0.001444 -0.000750 -0.003182 34O 1dxz -0.001867 -0.001324 0.000730 0.001743 -0.000410 0.001704 34O 1dyz -0.000289 -0.000307 0.001861 -0.001175 0.000946 -0.002021 34O 1dx2y2 -0.001092 0.001818 0.004598 -0.002426 0.000142 0.001024 34O 1dxy 0.001327 0.001610 0.000457 0.000784 -0.001367 -0.004967 34O 2dz2 -0.013185 0.008980 0.004844 0.006419 0.003450 0.000701 34O 2dxz -0.007319 -0.001882 0.001069 0.004390 0.004787 0.005998 34O 2dyz -0.001533 0.002877 -0.000527 -0.007103 -0.006637 -0.004025 34O 2dx2y2 0.021587 -0.005734 -0.006113 -0.009051 -0.018770 -0.005478 34O 2dxy 0.000087 0.002598 0.000748 -0.001572 -0.003172 -0.010581 34O 1f0 -0.000208 -0.000252 0.000914 -0.000776 0.000106 -0.000598 34O 1f+1 -0.000953 0.000810 0.000620 -0.000071 0.000347 0.000607 34O 1f-1 0.000208 -0.000484 -0.000138 0.000263 -0.000068 -0.000023 34O 1f+2 0.000063 -0.000048 0.000161 0.000316 0.000113 0.000095 34O 1f-2 -0.000159 0.000309 0.001254 -0.001020 -0.000018 -0.001143 34O 1f+3 -0.000702 0.000053 -0.000663 0.000558 0.000625 0.000964 34O 1f-3 0.000878 -0.000770 -0.001278 0.000406 0.000051 0.000171 35O 1s 0.005816 0.011613 0.000258 0.002422 -0.012251 0.007754 35O 2s 0.014414 0.029273 0.000794 0.005468 -0.031644 0.018434 35O 3s -0.027364 -0.060496 -0.002715 -0.001106 0.074182 -0.018884 35O 4s -0.014882 0.004628 0.004316 -0.061413 -0.036429 -0.115712 35O 5s -0.461974 -1.211271 -0.022671 0.296178 1.461630 -0.351982 35O 1pz 0.032836 -0.003634 0.012414 -0.007004 0.077750 0.002138 35O 1px -0.051820 -0.059903 -0.022090 -0.057345 0.064850 0.000326 35O 1py -0.021589 -0.050190 -0.053962 -0.001172 0.073903 0.002430 35O 2pz 0.015935 -0.001968 0.002526 -0.021639 0.081826 -0.003079 35O 2px -0.034663 -0.068488 -0.020537 -0.050247 0.092344 -0.032421 35O 2py -0.027421 -0.059777 -0.052012 -0.009025 0.079569 -0.018684 35O 3pz 0.133351 0.070217 -0.010481 0.118455 0.215609 0.025822 35O 3px -0.400306 -0.559247 -0.145224 -0.091547 0.531850 -0.202139 35O 3py -0.042262 -0.228823 -0.181903 0.098458 0.367602 -0.029470 35O 1dz2 -0.000818 -0.000573 -0.001171 -0.002130 0.003032 -0.001670 35O 1dxz -0.000390 -0.000740 0.001365 -0.000503 -0.001365 0.001729 35O 1dyz -0.000761 0.000092 -0.001550 -0.000892 0.001153 0.002671 35O 1dx2y2 0.002408 0.003136 0.002819 0.001174 -0.002536 -0.000551 35O 1dxy 0.000766 0.001140 -0.000236 0.002129 -0.002211 0.003110 35O 2dz2 -0.006709 0.009880 -0.001854 -0.012615 -0.009693 0.006133 35O 2dxz 0.000439 -0.000147 -0.000688 -0.001175 0.000934 0.002382 35O 2dyz -0.007556 -0.006041 -0.004107 -0.003780 -0.003546 0.001985 35O 2dx2y2 0.000903 -0.009692 0.004416 0.007936 0.011224 -0.011908 35O 2dxy -0.001431 -0.011286 0.001921 0.007067 0.010390 -0.004198 35O 1f0 0.000566 0.000474 0.000193 0.000599 -0.000731 0.000205 35O 1f+1 -0.000666 0.000709 -0.000663 -0.000820 -0.000302 0.000962 35O 1f-1 -0.000020 0.000869 -0.000727 -0.000814 0.000445 0.000702 35O 1f+2 0.000266 0.000072 0.000338 0.000253 -0.000124 -0.000006 35O 1f-2 -0.000848 -0.000573 -0.001213 -0.001085 0.001015 0.000271 35O 1f+3 -0.000199 -0.000128 -0.000791 -0.000292 0.000394 -0.000098 35O 1f-3 0.000588 0.001278 0.000190 -0.000085 -0.001137 0.000691 162 163 164 165 166 167 0.36395 0.37021 0.39255 0.40041 0.40266 0.40850 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.001422 0.001528 0.000907 0.000480 -0.000092 -0.000579 0Cr 2s 0.003699 -0.006553 0.003628 0.001281 -0.002306 0.003140 0Cr 3s -0.013337 0.009896 0.019250 0.009076 -0.005400 -0.002501 0Cr 4s -0.007095 0.051376 -0.068709 -0.025425 0.032955 -0.021781 0Cr 5s 0.225031 -1.854161 0.706443 0.375048 -0.103089 -0.036678 0Cr 6s -0.001485 0.172736 -0.323344 -0.150091 0.395909 0.172011 0Cr 1pz -0.019973 -0.010513 -0.005303 0.000355 0.022386 0.001678 0Cr 1px 0.003980 0.011694 0.010200 0.006479 0.005281 -0.000120 0Cr 1py -0.043036 0.000735 -0.000104 0.004428 0.007875 0.015867 0Cr 2pz 0.057824 0.030499 0.016615 -0.001677 -0.067456 -0.006143 0Cr 2px -0.011596 -0.032178 -0.031674 -0.019601 -0.014393 0.000186 0Cr 2py 0.125763 -0.002215 0.000178 -0.013469 -0.022049 -0.045347 0Cr 3pz 0.052848 0.030917 -0.007914 0.006932 -0.022309 0.007935 0Cr 3px -0.010120 -0.055215 0.010299 -0.000619 -0.030405 0.001401 0Cr 3py 0.095198 -0.002272 0.004561 -0.008086 -0.033338 -0.044509 0Cr 1dz2 -0.028112 0.031150 -0.014633 0.005421 0.006179 -0.045026 0Cr 1dxz 0.055134 0.005434 0.004828 -0.004138 -0.012206 0.074668 0Cr 1dyz -0.015106 0.005843 0.006723 0.000672 0.005513 0.042883 0Cr 1dx2y2 -0.031956 -0.054070 -0.014398 0.003811 0.016418 0.042173 0Cr 1dxy 0.102702 -0.003641 0.003350 -0.001443 -0.031960 -0.058359 0Cr 2dz2 -0.014069 -0.001230 -0.023632 0.002890 0.010415 -0.028917 0Cr 2dxz 0.029386 -0.010553 -0.003571 -0.008336 -0.011485 0.041108 0Cr 2dyz -0.008167 0.002265 0.002613 0.003682 -0.001893 0.013314 0Cr 2dx2y2 -0.023581 -0.010156 0.010848 0.011005 0.005475 0.019085 0Cr 2dxy 0.057580 0.007682 0.008945 0.012914 -0.020726 -0.040802 0Cr 3dz2 -0.029611 0.260009 0.181002 -0.013919 -0.083349 0.055016 0Cr 3dxz -0.023698 0.275339 0.041076 0.044762 0.076758 -0.118019 0Cr 3dyz -0.039107 0.043784 0.026349 -0.028166 0.053559 0.076221 0Cr 3dx2y2 0.081815 -0.385571 -0.171057 -0.034878 0.042437 0.059691 0Cr 3dxy 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0.001216 -0.000677 0.000907 -0.001152 -0.001351 1Cr 1s -0.001425 -0.001525 0.000908 0.000482 0.000078 0.000585 1Cr 2s 0.003712 0.006540 0.003625 0.001326 0.002293 -0.003151 1Cr 3s -0.013354 -0.009872 0.019254 0.009186 0.005180 0.002562 1Cr 4s -0.007183 -0.051288 -0.068692 -0.026059 -0.032480 0.021782 1Cr 5s 0.226169 1.852429 0.707134 0.374615 0.096574 0.038152 1Cr 6s -0.001602 -0.172323 -0.324142 -0.156139 -0.393126 -0.172598 1Cr 1pz 0.019975 -0.010484 0.005338 0.000046 0.022379 0.001697 1Cr 1px -0.003986 0.011698 -0.010182 -0.006399 0.005404 -0.000100 1Cr 1py 0.043044 0.000731 0.000120 -0.004319 0.007950 0.015876 1Cr 2pz -0.057825 0.030420 -0.016723 0.000476 -0.067447 -0.006200 1Cr 2px 0.011617 -0.032190 0.031624 0.019385 -0.014765 0.000128 1Cr 2py -0.125784 -0.002201 -0.000227 0.013167 -0.022273 -0.045379 1Cr 3pz -0.052890 0.030798 0.007905 -0.007412 -0.022168 0.007887 1Cr 3px 0.010084 -0.055230 -0.010364 0.000149 -0.030409 0.001346 1Cr 3py -0.095256 -0.002305 -0.004562 0.007578 -0.033524 -0.044431 1Cr 1dz2 -0.028067 -0.031153 -0.014587 0.005104 -0.006311 0.045167 1Cr 1dxz 0.055076 -0.005386 0.004727 -0.003571 0.012252 -0.074575 1Cr 1dyz -0.015059 -0.005840 0.006726 0.000689 -0.005479 -0.042834 1Cr 1dx2y2 -0.032001 0.054112 -0.014390 0.003637 -0.016533 -0.042091 1Cr 1dxy 0.102760 0.003640 0.003313 -0.001118 0.031961 0.058415 1Cr 2dz2 -0.014047 0.001255 -0.023610 0.002559 -0.010504 0.029020 1Cr 2dxz 0.029351 0.010550 -0.003614 -0.007945 0.011617 -0.041026 1Cr 2dyz -0.008116 -0.002260 0.002620 0.003741 0.001862 -0.013333 1Cr 2dx2y2 -0.023601 0.010177 0.010845 0.010976 -0.005722 -0.019060 1Cr 2dxy 0.057625 -0.007684 0.008923 0.013135 0.020433 0.040916 1Cr 3dz2 -0.029716 -0.260358 0.180879 -0.011825 0.083644 -0.055034 1Cr 3dxz -0.023505 -0.275083 0.040991 0.043069 -0.077520 0.117668 1Cr 3dyz -0.039375 -0.044004 0.026211 -0.028581 -0.053447 -0.075134 1Cr 3dx2y2 0.081812 0.385591 -0.170862 -0.035839 -0.041596 -0.059430 1Cr 3dxy -0.060770 0.169309 -0.063510 -0.121247 -0.035423 -0.161365 1Cr 4pz 0.802882 -0.580462 -0.087678 0.015247 0.322154 0.127130 1Cr 4px -0.116059 0.982302 0.162201 0.083692 0.392977 0.037215 1Cr 4py 1.532817 0.072501 0.123393 -0.221669 0.406895 0.413573 1Cr 4dz2 0.060574 -1.412505 0.106977 0.176034 0.131139 0.087197 1Cr 4dxz 0.213636 -1.354883 0.183929 0.041955 0.363434 -0.722153 1Cr 4dyz 0.188962 -0.546108 -0.036665 0.236825 0.060422 -0.491752 1Cr 4dx2y2 -0.275863 2.426033 -0.244761 -0.172643 -0.377043 -0.320601 1Cr 4dxy 0.083444 1.158979 -0.182699 -0.039751 -0.103993 0.125180 1Cr 1f0 -0.002309 -0.000430 -0.000655 -0.002124 0.000110 -0.000607 1Cr 1f+1 -0.000855 0.001588 0.000393 0.001531 -0.000293 0.001461 1Cr 1f-1 -0.003988 0.001074 0.000449 -0.002557 -0.002393 -0.002166 1Cr 1f+2 0.001602 -0.000138 0.001790 -0.001106 0.002266 -0.001867 1Cr 1f-2 -0.001938 0.000084 -0.000270 0.002245 -0.000248 -0.001788 1Cr 1f+3 0.000948 0.000787 0.000903 0.000745 0.000272 0.001098 1Cr 1f-3 -0.002202 0.001216 0.000677 -0.000923 -0.001136 -0.001355 2C 1s -0.001466 0.000007 -0.008388 -0.003571 -0.001334 0.003113 2C 2s -0.003486 -0.000745 -0.020500 -0.010421 -0.006283 0.004839 2C 3s 0.009359 0.020868 0.135176 0.155104 0.174661 0.105012 2C 4s 0.032433 -0.128921 -0.657948 -1.148544 -1.433706 -0.993276 2C 5s -0.830872 1.134422 3.531833 3.469725 6.979694 5.384651 2C 1pz 0.007548 0.003066 0.121562 0.092391 0.103428 0.063503 2C 1px -0.014315 0.031042 0.031950 0.024317 0.043114 0.029855 2C 1py -0.011998 0.023351 0.082299 0.084032 0.087563 0.049227 2C 2pz -0.071719 0.030886 0.062634 -0.069261 -0.026044 0.062851 2C 2px 0.197909 -0.079213 0.087523 -0.052399 0.139585 0.005592 2C 2py 0.013945 0.024258 0.039968 0.107790 0.126277 -0.034136 2C 3pz -0.498629 -0.504380 -0.622249 -1.320921 -0.704785 0.412468 2C 3px 0.663983 0.950976 -0.301280 -1.188750 -1.289410 -0.519920 2C 3py -0.103457 0.314337 -0.933484 -1.026642 -1.410034 -0.896616 2C 1dz2 0.000182 0.007820 -0.001266 0.002389 -0.000048 -0.001749 2C 1dxz 0.000897 -0.013024 -0.000575 -0.000708 0.000384 -0.003991 2C 1dyz 0.000467 -0.000499 -0.001243 -0.001840 -0.000417 -0.001112 2C 1dx2y2 0.000430 -0.000628 -0.001565 0.001055 -0.002028 -0.000361 2C 1dxy -0.000852 -0.006782 -0.001591 -0.001410 -0.001722 -0.002870 2C 2dz2 -0.002020 0.000977 -0.109103 -0.062503 -0.076655 -0.095381 2C 2dxz -0.004797 -0.000735 -0.056861 -0.017846 -0.038740 -0.030595 2C 2dyz 0.009876 -0.023944 -0.135709 -0.127803 -0.130750 -0.081629 2C 2dx2y2 0.014857 0.016948 0.015854 0.105104 0.037831 -0.029669 2C 2dxy 0.028003 -0.023801 -0.019768 -0.049301 -0.045556 -0.026936 2C 1f0 -0.002245 0.001045 -0.005043 -0.000994 -0.003344 -0.003403 2C 1f+1 0.003726 -0.003948 -0.006048 -0.008846 -0.007909 -0.007057 2C 1f-1 -0.000711 -0.001859 -0.014222 -0.015543 -0.016595 -0.009251 2C 1f+2 -0.000020 0.001301 0.011098 0.015364 0.016842 0.012272 2C 1f-2 0.000715 -0.000105 -0.005365 -0.004990 -0.006850 -0.004023 2C 1f+3 -0.001107 0.002234 -0.002916 0.001534 -0.001427 -0.001551 2C 1f-3 0.000709 -0.000939 -0.000322 0.002083 0.003325 -0.000423 3C 1s 0.000438 0.002034 -0.007677 -0.010970 -0.001624 -0.005270 3C 2s 0.001878 0.003295 -0.020296 -0.021152 -0.006726 -0.008401 3C 3s -0.043901 0.009477 0.182767 -0.098091 0.165549 -0.112251 3C 4s 0.205215 -0.182887 -1.079418 1.308461 -1.229947 1.113487 3C 5s -0.604238 1.992061 4.019617 -5.195824 4.709564 -7.806705 3C 1pz -0.025269 -0.012119 0.094906 0.012353 0.068489 -0.005461 3C 1px -0.004220 0.027946 0.065865 -0.005967 0.057446 -0.041567 3C 1py 0.010065 0.005453 -0.111287 0.002110 -0.078370 0.046975 3C 2pz 0.013660 0.002515 0.032941 0.103493 -0.002395 0.101172 3C 2px -0.142634 -0.041473 0.007242 0.084349 0.059312 -0.174038 3C 2py -0.104455 -0.040791 0.000038 -0.004012 0.051097 0.096352 3C 3pz 0.241970 -0.042158 -1.079170 0.488701 -0.762157 0.397142 3C 3px -0.389903 0.549193 -1.212874 0.870908 -1.194489 0.795447 3C 3py -0.434431 0.040338 1.152421 -0.011678 0.846614 -0.843537 3C 1dz2 -0.000694 0.003277 0.002795 -0.004690 0.002695 -0.002411 3C 1dxz -0.001821 -0.007645 0.000327 -0.000573 0.000226 -0.001399 3C 1dyz -0.001501 -0.006893 0.002903 0.000242 0.003985 0.001441 3C 1dx2y2 -0.000504 -0.004952 0.001849 -0.000356 0.001559 0.003040 3C 1dxy -0.001693 0.008950 0.001004 -0.001060 0.000579 0.002927 3C 2dz2 0.008026 0.002394 0.012434 -0.053475 0.027772 -0.011532 3C 2dxz 0.031516 0.007745 -0.069723 -0.025262 -0.061600 0.013991 3C 2dyz -0.020777 0.019814 0.166587 -0.020647 0.128630 -0.047012 3C 2dx2y2 -0.022554 -0.004499 0.097852 -0.027529 0.070085 -0.022955 3C 2dxy -0.004724 0.001590 0.094621 -0.034624 0.076939 -0.024764 3C 1f0 -0.000215 -0.000445 0.005414 -0.001387 0.004218 -0.002859 3C 1f+1 -0.000914 -0.002000 -0.004005 0.000729 -0.002211 0.001049 3C 1f-1 -0.002321 -0.000497 0.004843 0.000257 0.004182 -0.003141 3C 1f+2 -0.004385 -0.001485 0.010380 -0.005111 0.010450 -0.006935 3C 1f-2 -0.002896 0.000242 0.019471 -0.014437 0.018938 -0.014394 3C 1f+3 0.001670 -0.001493 -0.010265 0.000760 -0.007841 0.000919 3C 1f-3 0.000512 0.000616 0.002163 -0.003853 0.001357 -0.001201 4C 1s 0.004555 0.006222 0.022292 0.033772 0.023283 -0.000660 4C 2s 0.010087 0.013845 0.050531 0.075322 0.050609 -0.000816 4C 3s -0.009127 -0.025495 -0.189811 -0.141967 -0.092178 -0.078899 4C 4s -0.142235 -0.094287 0.344605 -0.650839 -0.439081 0.561773 4C 5s 0.231210 -0.218854 1.239478 1.605539 2.041118 -0.876150 4C 1pz -0.063595 0.004928 0.089951 0.008759 0.079744 0.121700 4C 1px 0.126876 -0.056447 0.049615 -0.037774 0.035534 0.021203 4C 1py 0.021694 -0.016008 0.020928 0.061148 0.073777 0.020509 4C 2pz -0.156685 -0.022578 0.102022 -0.274205 -0.046930 0.161985 4C 2px 0.298347 -0.144859 0.016587 -0.191521 -0.095119 0.072414 4C 2py 0.052319 -0.009127 -0.095013 0.067652 -0.042761 -0.122512 4C 3pz -0.130272 1.248170 0.032222 -1.190765 -0.254142 0.109905 4C 3px -1.830389 -3.109412 -0.370765 0.322904 0.300818 -0.378846 4C 3py -0.798330 -0.749314 0.425081 -1.616447 -0.113445 0.732906 4C 1dz2 0.002559 -0.009458 0.005668 -0.003625 0.006590 0.000454 4C 1dxz -0.008765 0.013772 -0.002852 -0.000373 0.002890 0.007354 4C 1dyz 0.000467 0.002189 0.008654 0.005189 0.004132 0.003982 4C 1dx2y2 0.002071 0.004162 0.004581 0.004711 -0.007534 -0.003272 4C 1dxy -0.002171 0.013328 0.003948 0.005020 -0.004793 0.001728 4C 2dz2 -0.034643 -0.004049 0.109363 0.101905 0.150526 0.116142 4C 2dxz 0.033367 -0.013529 -0.023215 0.004371 -0.000058 0.041175 4C 2dyz -0.000183 0.029080 0.146415 0.156321 0.128230 0.050706 4C 2dx2y2 -0.008993 -0.006044 0.036406 -0.091512 -0.040690 0.023503 4C 2dxy 0.034928 0.017823 0.035614 0.025558 -0.010875 0.012522 4C 1f0 0.003515 0.002891 -0.003863 -0.003451 -0.001088 0.000351 4C 1f+1 -0.003962 -0.004800 -0.010208 -0.001032 -0.000478 -0.005776 4C 1f-1 -0.002555 -0.001249 -0.010319 -0.012110 -0.009443 -0.008790 4C 1f+2 -0.005991 -0.004303 0.011875 0.002709 0.004992 0.007357 4C 1f-2 0.000142 -0.004334 -0.002616 -0.007464 -0.006132 -0.000294 4C 1f+3 -0.005133 -0.004646 -0.001213 0.001022 0.000383 -0.003770 4C 1f-3 -0.006690 -0.004060 -0.003836 0.001542 0.003870 -0.001741 5C 1s -0.003143 0.001702 0.033351 -0.006237 0.013260 -0.022190 5C 2s -0.007370 0.003554 0.075336 -0.013392 0.029948 -0.046871 5C 3s 0.037886 0.000086 -0.223150 -0.000762 -0.140881 -0.018552 5C 4s -0.117286 -0.064195 0.022862 0.381714 0.346526 1.138557 5C 5s -0.245944 -0.559865 1.458638 0.821592 1.167006 -1.295864 5C 1pz 0.036132 0.007984 0.008183 0.062555 0.037642 0.025680 5C 1px -0.087702 -0.040737 0.020704 0.027589 0.046562 -0.028813 5C 1py 0.011060 -0.001915 -0.076162 0.040068 -0.095304 -0.007247 5C 2pz 0.102607 0.017799 -0.157283 0.276376 -0.036595 0.154230 5C 2px -0.130211 -0.066794 -0.111964 0.203867 -0.113491 0.067664 5C 2py 0.002687 0.029421 -0.029372 0.073162 -0.103457 -0.179253 5C 3pz -0.323932 1.065045 -0.369490 -0.197861 -0.283590 -0.590902 5C 3px 1.216515 -2.225933 -0.079386 -0.080108 0.200169 -0.035277 5C 3py -0.043086 -1.054448 1.124497 -1.230642 0.826050 0.924156 5C 1dz2 -0.000606 -0.003539 -0.006604 0.001531 -0.002254 -0.009409 5C 1dxz 0.004532 0.008759 -0.003995 0.000692 -0.002585 -0.005180 5C 1dyz 0.002875 0.006763 -0.011183 -0.006059 -0.006119 -0.001878 5C 1dx2y2 0.004184 0.006901 0.003823 -0.000668 -0.002519 0.008856 5C 1dxy -0.002224 -0.011453 -0.001810 -0.000459 -0.000234 -0.000043 5C 2dz2 -0.005035 -0.011474 -0.037419 -0.011681 -0.001847 -0.002245 5C 2dxz -0.008167 0.000039 0.033856 -0.002084 0.030940 -0.026489 5C 2dyz 0.027147 0.010414 -0.196809 0.035097 -0.178986 0.049519 5C 2dx2y2 0.016721 0.016898 -0.082365 0.131820 -0.107658 0.080711 5C 2dxy 0.036660 -0.006198 -0.074434 0.029820 -0.053140 0.041786 5C 1f0 -0.003834 0.003773 0.003639 -0.003554 0.002311 -0.004856 5C 1f+1 0.003042 -0.001876 -0.003851 -0.005830 -0.001726 -0.007485 5C 1f-1 -0.000801 -0.001265 0.006091 -0.005329 0.004417 -0.002244 5C 1f+2 0.001996 -0.005186 0.008000 0.000411 0.006439 0.000947 5C 1f-2 -0.001028 -0.001543 0.015017 -0.004360 0.014671 0.003311 5C 1f+3 0.004493 -0.004673 -0.009417 -0.003336 -0.006650 -0.005734 5C 1f-3 0.000487 -0.005200 0.003804 0.004525 0.004323 0.007564 6C 1s -0.003114 -0.001715 0.033358 -0.006585 -0.013142 0.022066 6C 2s -0.007307 -0.003583 0.075352 -0.014161 -0.029694 0.046601 6C 3s 0.037864 -0.000023 -0.223147 0.001623 0.140905 0.019314 6C 4s -0.118448 0.064463 0.022495 0.381257 -0.353796 -1.137771 6C 5s -0.242372 0.560884 1.459980 0.790258 -1.183497 1.282770 6C 1pz -0.036130 0.007896 -0.008123 -0.062328 0.038688 0.026338 6C 1px 0.087601 -0.040850 -0.020722 -0.026648 0.047036 -0.028507 6C 1py -0.011162 -0.001939 0.076108 -0.041555 -0.094599 -0.007921 6C 2pz -0.102548 0.017502 0.157331 -0.278227 -0.031791 0.154682 6C 2px 0.129763 -0.067222 0.111790 -0.205842 -0.109491 0.066581 6C 2py -0.003027 0.029337 0.029304 -0.074517 -0.102349 -0.178893 6C 3pz 0.326094 1.064026 0.370706 0.193259 -0.287333 -0.592512 6C 3px -1.216436 -2.226448 0.078500 0.085547 0.197814 -0.033159 6C 3py 0.041910 -1.051931 -1.125558 1.246898 0.806013 0.922207 6C 1dz2 -0.000604 0.003544 -0.006601 0.001542 0.002234 0.009385 6C 1dxz 0.004526 -0.008751 -0.004005 0.000753 0.002578 0.005144 6C 1dyz 0.002866 -0.006766 -0.011191 -0.005938 0.006233 0.001890 6C 1dx2y2 0.004180 -0.006913 0.003825 -0.000596 0.002531 -0.008829 6C 1dxy -0.002218 0.011459 -0.001798 -0.000488 0.000241 0.000069 6C 2dz2 -0.005068 0.011578 -0.037462 -0.011506 0.002112 0.002034 6C 2dxz -0.008065 -0.000057 0.033871 -0.002599 -0.030978 0.026375 6C 2dyz 0.027178 -0.010356 -0.196786 0.038343 0.178231 -0.048188 6C 2dx2y2 0.016796 -0.016727 -0.082321 0.133833 0.105091 -0.079890 6C 2dxy 0.036611 0.006183 -0.074447 0.030885 0.052621 -0.041376 6C 1f0 0.003830 0.003772 -0.003636 0.003603 0.002244 -0.004816 6C 1f+1 -0.003039 -0.001869 0.003854 0.005828 -0.001836 -0.007485 6C 1f-1 0.000801 -0.001258 -0.006092 0.005422 0.004325 -0.002232 6C 1f+2 -0.002000 -0.005184 -0.008005 -0.000306 0.006445 0.000997 6C 1f-2 0.001040 -0.001533 -0.015013 0.004599 0.014582 0.003398 6C 1f+3 -0.004491 -0.004678 0.009414 0.003246 -0.006716 -0.005754 6C 1f-3 -0.000483 -0.005203 -0.003805 -0.004465 0.004412 0.007561 7C 1s 0.004595 -0.006209 0.022314 0.033291 -0.023917 0.000739 7C 2s 0.010178 -0.013817 0.050581 0.074279 -0.052021 0.000992 7C 3s -0.009380 0.025465 -0.189736 -0.140414 0.094865 0.078035 7C 4s -0.142296 0.093795 0.343119 -0.639309 0.450964 -0.559876 7C 5s 0.234507 0.221673 1.236842 1.559862 -2.068115 0.879874 7C 1pz 0.063499 0.004930 -0.089763 -0.007668 0.080061 0.120594 7C 1px -0.126765 -0.056415 -0.049573 0.038298 0.034912 0.021025 7C 1py -0.021623 -0.016129 -0.020795 -0.059935 0.074894 0.020073 7C 2pz 0.156480 -0.022107 -0.101610 0.272568 -0.051724 0.161336 7C 2px -0.298057 -0.145159 -0.016811 0.189470 -0.098551 0.072909 7C 2py -0.052089 -0.009619 0.095310 -0.068461 -0.041805 -0.121801 7C 3pz 0.133539 1.249972 -0.032080 1.183414 -0.272868 0.107199 7C 3px 1.830710 -3.111729 0.369731 -0.313757 0.307650 -0.379444 7C 3py 0.799765 -0.747169 -0.425710 1.612838 -0.139679 0.727968 7C 1dz2 0.002559 0.009456 0.005661 -0.003751 -0.006524 -0.000418 7C 1dxz -0.008768 -0.013767 -0.002861 -0.000414 -0.002891 -0.007300 7C 1dyz 0.000482 -0.002186 0.008649 0.005136 -0.004227 -0.003945 7C 1dx2y2 0.002091 -0.004168 0.004599 0.004830 0.007457 0.003237 7C 1dxy -0.002149 -0.013334 0.003955 0.005111 0.004711 -0.001735 7C 2dz2 -0.034577 0.003970 0.109287 0.099440 -0.152686 -0.114889 7C 2dxz 0.033385 0.013666 -0.023165 0.004538 -0.000008 -0.041090 7C 2dyz -0.000035 -0.029037 0.146330 0.153868 -0.131153 -0.049701 7C 2dx2y2 -0.008951 0.005951 0.036361 -0.090549 0.042340 -0.023745 7C 2dxy 0.035001 -0.017643 0.035606 0.025746 0.010362 -0.012341 7C 1f0 -0.003510 0.002895 0.003858 0.003431 -0.001146 0.000358 7C 1f+1 0.003971 -0.004806 0.010193 0.001054 -0.000503 -0.005739 7C 1f-1 0.002567 -0.001235 0.010312 0.011951 -0.009675 -0.008703 7C 1f+2 0.005974 -0.004294 -0.011860 -0.002636 0.005046 0.007300 7C 1f-2 -0.000144 -0.004336 0.002607 0.007353 -0.006272 -0.000259 7C 1f+3 0.005134 -0.004649 0.001216 -0.001000 0.000402 -0.003771 7C 1f-3 0.006693 -0.004050 0.003828 -0.001460 0.003907 -0.001747 8C 1s 0.000426 -0.002037 -0.007683 -0.010936 0.001845 0.005270 8C 2s 0.001854 -0.003300 -0.020307 -0.021013 0.007154 0.008423 8C 3s -0.043917 -0.009576 0.182718 -0.101246 -0.163618 0.111070 8C 4s 0.205875 0.183975 -1.078758 1.331373 1.203814 -1.103839 8C 5s -0.609968 -1.994701 4.014597 -5.288539 -4.601043 7.765442 8C 1pz 0.025231 -0.012093 -0.094906 -0.011113 0.068724 -0.004990 8C 1px 0.004220 0.027957 -0.065824 0.006980 0.057290 -0.041069 8C 1py -0.010013 0.005494 0.111280 -0.003577 -0.078289 0.046227 8C 2pz -0.013716 0.002617 -0.032962 -0.103761 -0.000383 0.100884 8C 2px 0.142400 -0.041758 -0.007231 -0.082791 0.060770 -0.173694 8C 2py 0.104438 -0.040641 -0.000075 0.004798 0.051172 0.095887 8C 3pz -0.241687 -0.043076 1.079214 -0.505322 -0.754051 0.394439 8C 3px 0.390573 0.548018 1.212823 -0.894409 -1.177241 0.786508 8C 3py 0.433021 0.040917 -1.152666 0.029517 0.845904 -0.836428 8C 1dz2 -0.000699 -0.003281 0.002791 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182 183 184 185 0.47044 0.47470 0.48484 0.49214 0.49753 0.49886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.002352 -0.005025 0.002649 0.000823 0.003035 -0.003165 0Cr 2s -0.004035 0.007182 -0.001300 -0.000521 -0.008290 0.010521 0Cr 3s 0.025896 -0.058047 0.034934 0.010593 0.027944 -0.025744 0Cr 4s -0.011869 0.028135 -0.057091 -0.020714 0.024796 -0.044898 0Cr 5s 0.699721 -0.892479 1.039828 0.143140 -0.445892 0.872330 0Cr 6s -0.232295 2.293951 -0.631180 -0.257015 -0.117450 -0.443050 0Cr 1pz 0.004356 -0.003143 0.021093 0.008239 0.001544 -0.005820 0Cr 1px 0.003675 0.005506 -0.002061 -0.000441 0.001792 -0.000915 0Cr 1py -0.006814 -0.005265 0.003379 -0.003775 -0.005862 -0.002591 0Cr 2pz -0.012141 0.008458 -0.068211 -0.024369 -0.005446 0.020570 0Cr 2px -0.010444 -0.010958 0.005968 0.000246 -0.004723 0.000577 0Cr 2py 0.019255 0.016392 -0.010285 0.016715 0.018718 0.006807 0Cr 3pz -0.013215 0.026974 0.055230 -0.017495 0.004556 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0.002596 0.004534 35O 2dyz -0.000633 -0.015964 -0.002294 0.005646 -0.012229 -0.009508 35O 2dx2y2 0.024095 -0.039760 -0.025078 0.015892 -0.020430 -0.010958 35O 2dxy 0.022971 -0.049718 -0.026417 0.028176 -0.018238 -0.007491 35O 1f0 -0.000402 0.001050 0.000745 -0.000597 0.000538 0.000072 35O 1f+1 -0.000715 0.002419 0.002651 -0.001099 0.000517 -0.000104 35O 1f-1 0.000170 0.001260 0.001309 -0.000847 0.000032 -0.000288 35O 1f+2 0.000400 -0.001172 -0.001245 -0.000488 0.000707 0.000359 35O 1f-2 0.000781 -0.001338 -0.000648 -0.000108 -0.000187 0.000200 35O 1f+3 -0.001170 0.000736 0.000984 -0.000022 0.001093 0.000367 35O 1f-3 -0.001810 0.003955 0.003410 -0.001212 0.000606 -0.000221 186 187 188 189 190 191 0.50659 0.51027 0.51142 0.52307 0.52974 0.54237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.003115 -0.002047 0.001507 0.017906 0.003166 0.000505 0Cr 2s -0.009424 0.004961 -0.001590 -0.043091 -0.011225 0.000762 0Cr 3s 0.027115 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-0.485932 0.319282 0.413358 2C 5s 3.290423 15.177871-10.474293 3.913707 1.937773 -4.317088 2C 1pz 0.028743 0.038137 -0.018373 0.011981 0.011060 0.048556 2C 1px -0.000422 0.003476 -0.000967 0.000839 0.029432 0.039521 2C 1py -0.052672 -0.019483 0.003997 -0.000068 -0.018929 -0.106242 2C 2pz 0.358361 0.361234 -0.149579 0.008474 0.095592 0.330376 2C 2px -0.001127 -0.021676 0.052862 0.059651 0.154332 0.274342 2C 2py -0.305383 -0.093734 0.039369 -0.032846 -0.125180 -0.680936 2C 3pz 0.588229 1.925912 -1.716080 0.329927 0.719477 -1.609201 2C 3px 0.617454 0.143345 0.205764 0.117919 0.157390 -0.085579 2C 3py 0.918484 1.466744 -1.064613 0.259688 0.788544 0.541044 2C 1dz2 0.000310 0.001763 0.000277 -0.000273 -0.000297 0.001004 2C 1dxz 0.000874 0.002455 -0.001794 0.000483 0.001336 -0.000182 2C 1dyz 0.001396 0.001197 0.000670 -0.000211 -0.000112 -0.001799 2C 1dx2y2 -0.002661 -0.002637 0.003784 -0.001084 -0.001560 -0.002242 2C 1dxy -0.000526 -0.001823 -0.000347 -0.000411 0.001082 -0.000315 2C 2dz2 0.009987 0.047214 -0.011559 -0.032134 0.024566 0.006109 2C 2dxz 0.000298 0.004602 -0.016961 0.026266 -0.064140 -0.027346 2C 2dyz 0.033530 0.046260 -0.039301 -0.009641 0.010397 -0.021788 2C 2dx2y2 -0.058868 -0.020477 -0.001606 0.001740 -0.023599 -0.052128 2C 2dxy 0.031031 0.036359 0.007025 0.061854 -0.042717 -0.007661 2C 1f0 -0.004097 -0.005703 0.001106 -0.003522 0.000963 -0.010018 2C 1f+1 -0.001173 -0.005732 0.002981 -0.001591 0.001922 -0.002097 2C 1f-1 0.004252 0.002693 -0.001059 -0.001424 0.001726 0.002358 2C 1f+2 0.001430 0.006429 -0.005295 0.005283 -0.004892 -0.000211 2C 1f-2 0.002790 0.001370 -0.000350 0.002062 -0.001909 -0.000120 2C 1f+3 -0.001801 -0.000116 -0.000040 0.001063 -0.004430 -0.008655 2C 1f-3 0.000535 0.006438 -0.002907 0.001546 -0.001753 -0.001677 3C 1s -0.004648 -0.017967 -0.002563 0.003483 0.000679 0.009204 3C 2s -0.009847 -0.038381 -0.005594 0.007873 0.001344 0.019351 3C 3s -0.029819 0.000207 0.003157 0.001768 -0.007714 0.014533 3C 4s 0.540038 1.255646 0.369600 -0.352424 0.183765 -0.735913 3C 5s -4.198776-16.657197 -2.764455 2.470565 1.485413 9.425381 3C 1pz 0.049321 -0.034587 -0.102516 0.032600 -0.101004 0.024947 3C 1px -0.018789 0.010631 0.021905 0.000138 -0.005867 0.025647 3C 1py 0.066209 -0.022308 -0.122799 0.029688 -0.109955 -0.026092 3C 2pz 0.287619 -0.381609 -0.550383 0.188323 -0.461483 0.228514 3C 2px -0.050669 0.075732 0.037995 0.060816 -0.081707 0.102618 3C 2py 0.325469 0.047221 -0.653174 0.178144 -0.614469 -0.220921 3C 3pz -0.463903 -1.526648 0.935102 -0.065704 1.518237 1.209410 3C 3px 0.171024 -1.135531 -0.106607 -0.020951 0.727305 0.090418 3C 3py -0.427522 2.187490 0.688758 -0.242793 0.640116 -1.356153 3C 1dz2 -0.002599 -0.002647 -0.000757 -0.000205 0.000094 0.000584 3C 1dxz 0.001096 -0.004180 -0.002934 0.000332 -0.000268 0.000278 3C 1dyz 0.000724 0.002500 0.000535 -0.000047 -0.000400 -0.001300 3C 1dx2y2 0.000821 0.002919 0.000806 -0.000092 -0.001976 -0.001463 3C 1dxy -0.002368 0.001656 0.001398 0.000110 -0.000752 -0.000538 3C 2dz2 -0.013769 0.030019 0.062957 -0.040452 0.036206 0.006912 3C 2dxz -0.015158 -0.036446 0.039510 -0.005066 0.005758 0.042097 3C 2dyz 0.002809 0.057791 -0.018065 0.024577 -0.037597 -0.031482 3C 2dx2y2 -0.068430 0.003807 0.055112 0.030145 0.000215 -0.038775 3C 2dxy 0.017330 0.088652 0.041185 -0.081947 -0.000014 -0.021364 3C 1f0 -0.003774 0.010098 0.014200 -0.006127 0.009932 -0.004189 3C 1f+1 0.000135 -0.000488 0.002357 -0.001251 0.003274 0.000899 3C 1f-1 -0.000970 0.002057 -0.001996 0.001251 -0.001944 -0.001303 3C 1f+2 0.000328 -0.002187 -0.006296 0.003994 -0.005451 0.001429 3C 1f-2 -0.007469 -0.003500 0.001832 0.000808 0.000111 0.003495 3C 1f+3 -0.002905 -0.000216 0.006562 -0.001425 0.005784 0.000593 3C 1f-3 -0.005895 -0.000025 0.009206 -0.000220 0.009022 -0.000100 4C 1s -0.002564 -0.017518 0.012730 -0.006869 0.002796 0.000153 4C 2s -0.004234 -0.039879 0.027545 -0.015670 0.007638 0.000259 4C 3s -0.076719 0.090151 -0.036494 0.026301 -0.051401 -0.025523 4C 4s 0.759829 0.521296 -0.491045 0.196234 0.328223 0.044572 4C 5s -2.114695 -6.954084 5.854460 -1.784030 -2.358558 2.407972 4C 1pz -0.023136 0.003710 -0.002078 0.012781 -0.035020 0.015338 4C 1px -0.034958 -0.039729 0.015736 0.034698 0.036165 -0.050973 4C 1py -0.054335 0.031422 0.006066 0.018172 -0.042921 -0.016451 4C 2pz 0.136480 -0.038582 0.055475 -0.253685 0.173677 0.109355 4C 2px 0.075594 -0.005976 0.119512 0.729976 -0.572477 0.058618 4C 2py 0.076021 0.129363 0.046080 0.157159 -0.196803 0.112634 4C 3pz 1.857431 4.772685 -2.783252 0.822876 1.592120 -1.330577 4C 3px 0.155786 1.032556 -0.931130 0.277322 -0.272922 -0.030454 4C 3py 1.531716 2.598507 -1.970190 0.597245 1.088389 -0.913355 4C 1dz2 -0.004118 0.002004 -0.004204 -0.004193 0.005335 -0.010740 4C 1dxz -0.001027 0.005177 -0.002693 0.005038 -0.008920 -0.002823 4C 1dyz 0.005260 0.006973 -0.006436 -0.000594 0.006063 -0.000351 4C 1dx2y2 0.001647 -0.002023 0.002437 0.000117 0.001108 -0.003471 4C 1dxy 0.006405 0.005680 0.000604 0.006814 -0.003622 0.002949 4C 2dz2 -0.087269 -0.091675 -0.000106 -0.128728 0.103500 0.002552 4C 2dxz 0.028299 0.001170 0.057085 0.286232 -0.263029 0.055320 4C 2dyz 0.005801 0.012342 0.057203 0.054145 -0.043017 0.116969 4C 2dx2y2 0.119916 0.003955 0.033897 -0.013568 0.039360 -0.046756 4C 2dxy 0.008606 -0.022454 0.014979 0.149251 -0.207885 0.077042 4C 1f0 -0.003904 -0.000505 -0.001835 -0.000815 -0.000846 -0.000399 4C 1f+1 -0.003108 0.003688 -0.000967 0.003917 -0.004002 -0.004318 4C 1f-1 0.001534 0.005380 0.000133 -0.007163 0.006246 -0.003325 4C 1f+2 0.002492 -0.007188 0.002204 -0.011954 0.012885 -0.002956 4C 1f-2 0.000997 0.000087 0.001315 0.008149 -0.008115 0.005463 4C 1f+3 -0.003061 -0.002022 -0.003611 -0.011834 0.008162 -0.000233 4C 1f-3 -0.008448 0.000430 -0.004796 -0.014494 0.013999 -0.002988 5C 1s 0.006872 0.014651 0.002788 -0.003271 0.004908 -0.003039 5C 2s 0.016779 0.031352 0.006275 -0.007319 0.012141 -0.007173 5C 3s -0.113182 0.020246 -0.004111 0.012218 -0.054127 0.052538 5C 4s 0.402003 -1.176966 -0.055064 0.061614 0.216926 -0.001378 5C 5s 1.590364 8.070105 0.484454 -0.893218 -1.562877 -4.684470 5C 1pz -0.031035 0.011710 -0.001637 -0.013602 0.033212 -0.009461 5C 1px 0.022204 0.044975 -0.011494 0.038586 -0.068704 -0.033391 5C 1py 0.061960 -0.040419 -0.032901 -0.004692 0.058519 -0.013997 5C 2pz 0.258915 0.013269 -0.036523 -0.243858 0.087188 -0.128342 5C 2px -0.460633 -0.202088 -0.017006 0.746065 -0.007127 0.040190 5C 2py -0.128977 0.033034 -0.062273 0.161313 0.040747 0.093664 5C 3pz -0.380603 -3.704210 0.221619 0.098475 0.567103 2.017849 5C 3px -0.456820 -2.748135 -0.252298 0.411980 0.456099 2.075831 5C 3py 0.146311 5.212312 0.396977 -0.398198 -1.482516 -2.889553 5C 1dz2 -0.002440 0.008563 0.005027 -0.002988 0.002525 0.000433 5C 1dxz -0.008887 0.000139 0.006297 0.000733 0.005006 0.008197 5C 1dyz -0.003067 0.005856 -0.006165 0.004905 -0.005574 -0.004598 5C 1dx2y2 -0.004091 -0.002995 0.004238 0.001203 0.007988 -0.005265 5C 1dxy 0.008086 0.008745 -0.000508 -0.007836 -0.003794 -0.009456 5C 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0.215838 0.002513 6C 5s 1.577845 8.065217 -0.510299 0.894857 -1.569272 4.667683 6C 1pz 0.030792 -0.011908 -0.001704 -0.013470 -0.033232 -0.009294 6C 1px -0.022019 -0.044797 -0.011246 0.038454 0.068863 -0.033319 6C 1py -0.061980 0.040175 -0.033037 -0.004500 -0.058424 -0.014138 6C 2pz -0.259382 -0.013972 -0.036084 -0.243290 -0.087758 -0.128052 6C 2px 0.462051 0.202436 -0.019304 0.745263 0.009963 0.040120 6C 2py 0.128531 -0.033520 -0.062559 0.161310 -0.040478 0.093390 6C 3pz 0.378369 3.705864 0.211745 0.098935 -0.569759 2.010386 6C 3px 0.452866 2.744296 -0.261506 0.410962 -0.457215 2.071629 6C 3py -0.139189 -5.208074 0.413066 -0.400811 1.484853 -2.880162 6C 1dz2 -0.002425 0.008550 -0.005060 0.002976 0.002538 -0.000442 6C 1dxz -0.008864 0.000130 -0.006291 -0.000748 0.005018 -0.008193 6C 1dyz -0.003064 0.005878 0.006166 -0.004883 -0.005591 0.004581 6C 1dx2y2 -0.004099 -0.002983 -0.004212 -0.001222 0.007969 0.005276 6C 1dxy 0.008075 0.008747 0.000466 0.007832 -0.003783 0.009437 6C 2dz2 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0.491072 -0.198274 0.327493 -0.044908 7C 5s -2.130256 -6.990635 -5.834962 1.791843 -2.346032 -2.416223 7C 1pz 0.023022 -0.003879 -0.002029 0.012735 0.035040 0.015538 7C 1px 0.034995 0.039888 0.015455 0.034769 -0.036081 -0.050930 7C 1py 0.054326 -0.031413 0.006144 0.017968 0.042961 -0.016385 7C 2pz -0.136653 0.039092 0.055261 -0.252837 -0.174615 0.109502 7C 2px -0.074652 0.006375 0.119755 0.728395 0.574457 0.059281 7C 2py -0.075416 -0.129026 0.046661 0.156563 0.197381 0.112813 7C 3pz -1.861220 -4.785505 -2.771087 0.828519 -1.584304 -1.336525 7C 3px -0.157551 -1.039467 -0.928030 0.276485 0.275195 -0.030094 7C 3py -1.535051 -2.608729 -1.963358 0.602205 -1.082938 -0.916188 7C 1dz2 -0.004108 0.002020 0.004209 0.004172 0.005335 0.010733 7C 1dxz -0.001006 0.005223 0.002663 -0.005009 -0.008942 0.002806 7C 1dyz 0.005276 0.007011 0.006415 0.000568 0.006050 0.000361 7C 1dx2y2 0.001635 -0.002045 -0.002425 -0.000123 0.001122 0.003468 7C 1dxy 0.006402 0.005682 -0.000628 -0.006805 -0.003640 -0.002947 7C 2dz2 -0.086960 -0.091630 0.000700 0.128563 0.104168 -0.002516 7C 2dxz 0.028000 0.001197 -0.057359 -0.285488 -0.263768 -0.055464 7C 2dyz 0.005583 0.011937 -0.057295 -0.054018 -0.043006 -0.116870 7C 2dx2y2 0.119703 0.003520 -0.033995 0.013241 0.039203 0.046585 7C 2dxy 0.008167 -0.022731 -0.014950 -0.148694 -0.208227 -0.077342 7C 1f0 0.003892 0.000487 -0.001840 -0.000823 0.000837 -0.000406 7C 1f+1 0.003087 -0.003728 -0.000942 0.003895 0.004014 -0.004329 7C 1f-1 -0.001542 -0.005380 0.000147 -0.007145 -0.006263 -0.003331 7C 1f+2 -0.002495 0.007224 0.002165 -0.011905 -0.012923 -0.002946 7C 1f-2 -0.000992 -0.000086 0.001318 0.008130 0.008130 0.005470 7C 1f+3 0.003049 0.002014 -0.003632 -0.011811 -0.008194 -0.000241 7C 1f-3 0.008400 -0.000474 -0.004806 -0.014467 -0.014043 -0.003015 8C 1s -0.004613 -0.017935 0.002626 -0.003475 0.000692 -0.009189 8C 2s -0.009775 -0.038310 0.005732 -0.007856 0.001373 -0.019319 8C 3s -0.029702 0.000241 -0.003181 -0.001773 -0.007693 -0.014540 8C 4s 0.537061 1.252459 -0.374333 0.351111 0.183027 0.735001 8C 5s -4.170628-16.635602 2.820593 -2.466218 1.493911 -9.399945 8C 1pz -0.049309 0.034347 -0.102620 0.032233 0.101058 0.024944 8C 1px 0.018748 -0.010544 0.021988 0.000144 0.005782 0.025680 8C 1py -0.066173 0.022003 -0.122855 0.029317 0.110059 -0.026039 8C 2pz -0.287644 0.380250 -0.551571 0.186397 0.461683 0.228256 8C 2px 0.050640 -0.075429 0.038531 0.060650 0.081442 0.102739 8C 2py -0.325293 -0.048816 -0.652999 0.176155 0.615235 -0.220453 8C 3pz 0.460876 1.527729 0.930628 -0.061500 -1.520090 1.206019 8C 3px -0.172604 1.134684 -0.110193 -0.019104 -0.727632 0.086502 8C 3py 0.428669 -2.186510 0.693892 -0.240306 -0.638747 -1.352685 8C 1dz2 -0.002592 -0.002640 0.000767 0.000206 0.000096 -0.000581 8C 1dxz 0.001100 -0.004169 0.002945 -0.000327 -0.000270 -0.000269 8C 1dyz 0.000727 0.002502 -0.000545 0.000046 -0.000402 0.001296 8C 1dx2y2 0.000809 0.002905 -0.000820 0.000096 -0.001981 0.001455 8C 1dxy -0.002369 0.001647 -0.001402 -0.000107 -0.000752 0.000531 8C 2dz2 -0.013853 0.029707 -0.063195 0.040289 0.036344 -0.006835 8C 2dxz -0.015324 -0.036668 -0.039361 0.005003 0.005770 -0.042155 8C 2dyz 0.002709 0.057780 0.018007 -0.024434 -0.037772 0.031304 8C 2dx2y2 -0.068704 0.003420 -0.054920 -0.030119 0.000019 0.038744 8C 2dxy 0.017451 0.088572 -0.041665 0.081720 0.000286 0.021221 8C 1f0 0.003779 -0.010055 0.014237 -0.006080 -0.009946 -0.004177 8C 1f+1 -0.000139 0.000491 0.002359 -0.001240 -0.003280 0.000894 8C 1f-1 0.000971 -0.002062 -0.001990 0.001242 0.001953 -0.001305 8C 1f+2 -0.000335 0.002160 -0.006308 0.003976 0.005457 0.001435 8C 1f-2 0.007445 0.003484 0.001813 0.000806 -0.000125 0.003494 8C 1f+3 0.002906 0.000231 0.006566 -0.001403 -0.005788 0.000590 8C 1f-3 0.005902 0.000051 0.009197 -0.000189 -0.009018 -0.000102 9C 1s 0.004737 0.016676 0.011586 -0.004411 -0.002202 0.003674 9C 2s 0.010593 0.035017 0.023283 -0.009459 -0.006214 0.007173 9C 3s -0.016046 0.031518 0.044567 -0.025122 0.001613 0.007573 9C 4s -0.039971 -1.236252 -0.947632 0.485016 0.321378 -0.412561 9C 5s 3.317558 15.238931 10.426860 -3.922895 1.911595 4.323563 9C 1pz -0.028795 -0.038252 -0.018164 0.012058 -0.010976 0.048406 9C 1px 0.000392 -0.003434 -0.000938 0.000963 -0.029423 0.039414 9C 1py 0.052705 0.019491 0.003843 -0.000180 0.018977 -0.105983 9C 2pz -0.358775 -0.362151 -0.147674 0.009111 -0.095082 0.329205 9C 2px 0.001159 0.022283 0.052872 0.060220 -0.154308 0.273611 9C 2py 0.305634 0.093833 0.038512 -0.033581 0.125291 -0.679486 9C 3pz -0.591928 -1.935508 -1.711808 0.332644 -0.715376 -1.609137 9C 3px -0.617293 -0.142370 0.206062 0.117739 -0.157864 -0.086559 9C 3py -0.920367 -1.472355 -1.060690 0.262271 -0.786490 0.536142 9C 1dz2 0.000308 0.001760 -0.000284 0.000274 -0.000298 -0.000999 9C 1dxz 0.000878 0.002465 0.001788 -0.000485 0.001334 0.000185 9C 1dyz 0.001392 0.001191 -0.000675 0.000211 -0.000113 0.001801 9C 1dx2y2 -0.002673 -0.002661 -0.003775 0.001094 -0.001558 0.002233 9C 1dxy -0.000531 -0.001824 0.000358 0.000406 0.001083 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0.001567 0.002679 0.005802 3C 1f+1 -0.001300 -0.001169 0.000326 0.000575 -0.001927 -0.000898 3C 1f-1 -0.001758 0.001476 -0.000499 -0.000546 0.000263 -0.000982 3C 1f+2 0.004704 -0.002615 -0.000050 -0.001032 -0.002329 -0.001478 3C 1f-2 0.001800 -0.000378 -0.001616 -0.002506 -0.003637 -0.002241 3C 1f+3 -0.001470 -0.001616 -0.000307 -0.000189 0.002093 0.000015 3C 1f-3 -0.003421 -0.002515 -0.002314 0.002623 0.000245 0.002563 4C 1s -0.004912 0.002757 -0.000634 -0.005448 0.003962 0.000105 4C 2s -0.009562 0.007417 -0.000770 -0.013516 0.008870 0.002343 4C 3s -0.084780 0.055631 0.018581 0.097461 -0.061722 -0.161141 4C 4s 0.739868 -0.361119 0.137833 -0.281798 0.352105 0.960716 4C 5s 2.648190 -8.505548 -3.943605 -1.954646 0.991459 4.724113 4C 1pz -0.007284 -0.070535 -0.022641 0.034463 -0.018098 -0.033149 4C 1px 0.016253 -0.018174 0.056948 -0.028565 -0.012955 0.018973 4C 1py -0.022356 -0.013093 -0.043906 -0.007222 -0.018980 -0.008884 4C 2pz 0.183331 -0.347155 -0.128193 -0.079854 0.102665 0.317992 4C 2px -0.113858 0.089578 0.020487 -0.309582 -0.071600 0.073647 4C 2py 0.037398 -0.071602 -0.166234 -0.118414 0.098439 0.161976 4C 3pz -2.489713 4.414902 2.477123 1.333110 0.562575 -3.565470 4C 3px -0.754453 0.808545 0.022849 -0.340868 0.332630 -1.409232 4C 3py -1.860272 2.520802 1.770459 1.062509 0.333311 -2.221268 4C 1dz2 -0.005478 0.003315 0.009912 0.002496 -0.004492 -0.006407 4C 1dxz -0.010621 0.004966 0.002942 -0.002256 -0.002784 -0.008503 4C 1dyz -0.008763 0.006777 -0.001941 0.000232 0.007141 -0.004399 4C 1dx2y2 0.015193 -0.001465 0.006630 -0.002064 -0.004225 0.011600 4C 1dxy 0.001100 0.006070 0.000670 -0.001909 -0.001130 0.003604 4C 2dz2 0.203340 -0.071779 0.051962 0.044314 -0.109559 0.136338 4C 2dxz 0.026124 0.060998 -0.008106 -0.006338 -0.045205 0.032404 4C 2dyz 0.229167 -0.058806 -0.065167 0.066310 0.094339 0.157128 4C 2dx2y2 -0.106295 -0.124030 -0.063964 -0.088084 0.145198 0.043099 4C 2dxy -0.019958 -0.045755 -0.014750 -0.102798 -0.090205 0.076897 4C 1f0 -0.003896 0.005049 0.002240 0.002247 -0.006978 -0.003207 4C 1f+1 -0.003807 0.013050 0.007441 0.008117 -0.007196 -0.012239 4C 1f-1 0.000818 0.000972 0.005570 0.001240 0.000868 -0.002411 4C 1f+2 0.009142 -0.016045 -0.001045 -0.003681 0.005292 0.010770 4C 1f-2 -0.003104 0.000373 -0.003315 -0.006845 -0.001311 0.000626 4C 1f+3 0.001700 -0.003121 -0.003710 0.004389 -0.000183 0.002694 4C 1f-3 -0.001185 0.009041 0.003521 0.007557 -0.003775 -0.010753 5C 1s 0.001501 0.001485 0.007481 0.002263 0.000536 -0.003320 5C 2s 0.002889 0.004484 0.017356 0.007290 0.001561 -0.006547 5C 3s 0.028452 0.072805 -0.016679 -0.167297 -0.054247 -0.046178 5C 4s -0.274968 -0.389073 -0.280677 0.828782 0.589805 0.319914 5C 5s -1.119179 -8.969181 0.045237 4.048341 -1.440030 3.000408 5C 1pz 0.005228 -0.067298 -0.000102 -0.026287 -0.026434 0.008232 5C 1px -0.013885 -0.010461 -0.005092 0.002730 0.024995 0.041706 5C 1py -0.015212 0.034276 0.037591 0.014987 0.029209 0.017939 5C 2pz 0.048051 -0.278153 0.090031 0.220754 -0.046299 0.063340 5C 2px 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-0.032085 -0.020971 2C 4s 0.293794 -0.142814 -0.582225 0.031985 0.409576 0.114410 2C 5s -5.490847 10.373407 -0.078027 6.508839 -2.921829 -0.188263 2C 1pz -0.063854 0.000588 0.072686 -0.023821 -0.007184 -0.001167 2C 1px 0.067838 0.052611 -0.108902 -0.003171 -0.061420 -0.049012 2C 1py 0.038485 0.023075 -0.031177 0.061017 0.005650 0.023365 2C 2pz -0.479524 -0.224632 0.623160 -0.262119 -0.044621 0.048570 2C 2px 0.481684 0.293642 -0.804219 -0.078804 -0.389043 -0.344091 2C 2py 0.241692 -0.008322 -0.163622 0.368598 0.118596 0.103622 2C 3pz 0.130859 2.309536 -1.200577 1.741495 -0.691952 -0.349324 2C 3px -1.583800 -0.028817 0.804908 -0.325272 0.807606 0.423119 2C 3py -1.365188 1.088861 -0.122764 0.503126 0.237110 -0.300269 2C 1dz2 0.002192 0.001505 -0.006097 0.003792 0.001757 0.000605 2C 1dxz -0.003268 -0.000568 0.004181 0.000228 0.004410 0.002791 2C 1dyz -0.001523 0.001572 -0.002015 0.000051 -0.000227 -0.000820 2C 1dx2y2 0.004274 -0.001747 -0.003462 0.000301 0.006673 0.005368 2C 1dxy -0.003293 -0.001357 0.005084 -0.001078 0.000570 0.000129 2C 2dz2 0.041616 0.033563 -0.089014 0.057027 0.040904 -0.031641 2C 2dxz -0.023419 -0.090142 0.095094 0.067781 0.083908 0.087682 2C 2dyz -0.043422 0.030539 0.041407 0.016834 -0.021404 -0.014051 2C 2dx2y2 -0.038731 -0.010233 -0.027824 0.110427 0.170500 0.088988 2C 2dxy -0.192644 0.035236 0.085445 -0.092512 -0.021750 0.078715 2C 1f0 0.005287 -0.000032 -0.003611 0.009423 0.001593 0.000800 2C 1f+1 0.004804 0.003709 -0.007870 0.003517 -0.000861 -0.000093 2C 1f-1 -0.003190 0.002652 0.003037 -0.002977 -0.002561 0.000687 2C 1f+2 -0.006837 -0.005686 0.011098 -0.004747 -0.003532 -0.002810 2C 1f-2 -0.005534 -0.003807 0.008085 0.001717 0.004862 0.001716 2C 1f+3 -0.001183 -0.005240 0.006664 0.005328 0.008516 0.004421 2C 1f-3 -0.004599 0.001756 0.001837 -0.001090 -0.000646 0.000116 3C 1s 0.001549 -0.002644 0.005617 0.002345 0.000267 -0.003404 3C 2s 0.002132 -0.005986 0.014688 0.005475 0.001682 -0.009245 3C 3s 0.064151 0.009323 -0.074373 0.012169 -0.017262 -0.010471 3C 4s -0.133665 0.296012 -0.377214 -0.174982 0.157955 0.209203 3C 5s -0.771845 -6.827970 2.411931 5.877956 -2.985329 1.562814 3C 1pz -0.022250 -0.046312 0.036185 -0.016741 -0.047119 -0.013192 3C 1px 0.099789 0.026772 -0.078078 0.029382 0.012408 -0.064340 3C 1py 0.034229 -0.020788 -0.021441 -0.035788 -0.011064 -0.048191 3C 2pz -0.204252 -0.173170 0.380377 -0.150586 -0.153114 -0.137195 3C 2px 0.689240 0.216895 -0.562465 0.194822 0.174049 -0.576171 3C 2py 0.308682 -0.108316 -0.297174 -0.207746 -0.037846 -0.385480 3C 3pz 0.479689 0.041621 -0.223926 0.765658 0.085610 -0.274814 3C 3px -1.246188 -1.537375 1.015361 0.298305 -0.053990 0.314906 3C 3py -0.441513 0.970329 0.386291 -1.038759 0.790971 0.047433 3C 1dz2 0.000714 0.001707 -0.002467 0.002462 0.003657 0.001001 3C 1dxz -0.003813 -0.002053 0.000971 0.000653 0.001713 0.006284 3C 1dyz -0.003915 -0.001303 0.003231 -0.002590 -0.002563 0.002334 3C 1dx2y2 -0.001775 0.003281 -0.000425 -0.002108 0.002161 0.005431 3C 1dxy 0.003207 0.002835 -0.004557 -0.000133 0.004690 0.000757 3C 2dz2 0.006612 0.147524 -0.105852 -0.000219 0.125760 -0.031747 3C 2dxz -0.025527 0.034106 0.007300 0.105157 -0.014629 0.168763 3C 2dyz -0.052162 0.077798 0.019185 -0.095495 -0.007587 0.012006 3C 2dx2y2 -0.144651 -0.077764 0.077327 0.016329 0.079920 0.119177 3C 2dxy 0.040445 0.025028 -0.144011 0.067418 -0.067964 0.131655 3C 1f0 0.001463 0.004832 -0.007404 0.005652 0.000217 0.006817 3C 1f+1 0.002102 0.000371 0.000910 0.000563 0.001432 -0.006132 3C 1f-1 0.001415 -0.000448 -0.002453 -0.003800 0.004370 -0.002184 3C 1f+2 0.005626 0.002347 -0.002635 0.001180 -0.002508 -0.007205 3C 1f-2 0.001792 -0.001263 0.000150 0.002402 0.001392 -0.003091 3C 1f+3 0.003624 -0.000611 -0.002154 0.007187 0.000256 0.005096 3C 1f-3 -0.007148 0.002738 0.004124 0.002351 -0.000397 0.008447 4C 1s 0.006912 -0.001954 -0.006766 0.003104 0.001684 0.000531 4C 2s 0.016483 -0.002242 -0.017212 0.007602 0.003151 -0.000212 4C 3s -0.079637 -0.151759 0.150573 -0.080936 0.071634 0.095696 4C 4s 0.073572 1.705561 -0.931341 0.827676 -0.597327 -0.761803 4C 5s 3.190191 -5.702957 -0.180908 -3.145818 1.029321 0.099907 4C 1pz 0.055719 -0.063963 0.010415 -0.014615 -0.031503 0.033667 4C 1px -0.050128 -0.061032 0.145071 -0.006764 0.093932 -0.056781 4C 1py -0.053073 -0.033942 0.049945 -0.062111 0.036642 0.012019 4C 2pz -0.068200 0.151845 -0.057417 -0.017228 -0.314396 0.113743 4C 2px 0.356710 -0.287994 0.193225 0.088333 0.405272 -0.858010 4C 2py 0.085520 0.016054 -0.048336 0.018271 0.173592 -0.137906 4C 3pz -2.956670 4.566042 -1.723992 3.101374 -0.305578 -0.342467 4C 3px 0.838308 0.668889 -0.427679 1.181697 -0.283253 -1.257614 4C 3py -0.629953 2.710276 -1.291112 2.041074 -0.096196 -0.506949 4C 1dz2 -0.004814 0.007358 0.002314 -0.004120 -0.006380 0.009437 4C 1dxz 0.008853 -0.007670 0.005275 0.002780 0.005916 -0.009645 4C 1dyz -0.000486 0.006675 -0.000478 0.009723 -0.000713 -0.000715 4C 1dx2y2 0.001198 0.011623 -0.005970 0.005659 -0.000023 -0.005124 4C 1dxy 0.005347 0.009259 -0.007806 0.001422 -0.002019 -0.013015 4C 2dz2 -0.179231 0.060403 0.051315 -0.065431 -0.132553 0.007643 4C 2dxz 0.093012 -0.127736 -0.026058 -0.004020 0.066340 -0.221401 4C 2dyz 0.002859 0.082853 -0.135820 0.007826 0.118447 0.009767 4C 2dx2y2 0.007451 0.040879 0.035331 0.042551 -0.168812 -0.130712 4C 2dxy 0.112585 -0.007931 -0.062894 0.054152 0.025604 -0.137521 4C 1f0 -0.002129 -0.006499 0.006541 -0.003471 0.001202 0.000859 4C 1f+1 -0.001288 -0.009742 0.005844 -0.008762 0.007729 0.004534 4C 1f-1 -0.006342 -0.001532 0.001309 -0.002658 -0.000497 0.008934 4C 1f+2 -0.004338 0.015100 -0.003984 0.003506 -0.016942 0.002231 4C 1f-2 0.005251 -0.005317 -0.001523 0.004156 0.001542 -0.012116 4C 1f+3 -0.003826 0.006721 -0.001384 0.000844 -0.002629 0.009670 4C 1f-3 -0.015185 -0.006259 0.009114 -0.004556 -0.001639 0.018793 5C 1s 0.002016 0.008578 -0.002971 0.001031 0.002060 -0.001125 5C 2s 0.007127 0.018710 -0.008816 0.003014 0.004086 -0.004127 5C 3s -0.163905 0.004537 0.130439 -0.088277 0.039329 0.110101 5C 4s 1.051388 -0.689343 -0.863407 0.919412 -0.381918 -0.721141 5C 5s 0.469775 4.233026 -0.274577 -2.680291 1.706252 -1.059935 5C 1pz -0.013183 0.093942 0.010476 0.005574 0.013695 -0.002624 5C 1px -0.080957 -0.015784 0.050234 -0.052790 -0.067855 0.074942 5C 1py 0.041175 0.016030 -0.008977 0.063097 -0.023800 -0.028487 5C 2pz 0.158687 -0.127292 0.105137 0.084674 0.009037 -0.189381 5C 2px -0.105278 0.357853 -0.185260 0.005931 -0.356958 -0.026961 5C 2py -0.178337 0.093910 0.063567 -0.079563 -0.159877 0.020935 5C 3pz -0.244336 -2.364258 0.564344 2.228191 -0.715124 -0.067957 5C 3px 0.115634 0.082477 -0.501181 1.357154 -1.253258 0.057165 5C 3py 0.001512 2.075415 -0.593361 -2.503242 0.486238 0.201416 5C 1dz2 -0.000337 -0.003394 0.007857 -0.009036 0.001645 0.000955 5C 1dxz -0.003898 0.005360 0.000552 0.002145 -0.008754 0.011780 5C 1dyz -0.007499 0.009823 0.001995 -0.006475 0.001297 0.000377 5C 1dx2y2 0.006180 -0.005763 -0.008524 0.002559 -0.003693 -0.004045 5C 1dxy 0.002875 -0.009123 0.002274 0.001891 0.003529 0.003748 5C 2dz2 -0.066069 -0.112119 0.115919 -0.071362 -0.085141 -0.073206 5C 2dxz -0.049094 -0.013903 -0.018074 -0.020872 -0.074071 -0.045528 5C 2dyz -0.051237 0.183104 -0.016217 -0.021753 0.035327 0.048224 5C 2dx2y2 0.044436 0.123001 0.017585 0.087926 -0.129726 -0.149390 5C 2dxy 0.018982 -0.108613 0.082298 0.004391 -0.041157 0.035745 5C 1f0 -0.004170 0.004252 -0.000984 -0.003063 -0.004300 0.003400 5C 1f+1 -0.006245 -0.007144 0.009908 -0.010896 0.005168 0.007254 5C 1f-1 -0.000012 0.006112 -0.006449 -0.001060 0.004051 0.002259 5C 1f+2 0.000726 -0.001363 -0.001134 0.001749 -0.004013 -0.005127 5C 1f-2 0.009346 -0.012584 -0.002316 0.004832 0.000810 -0.000598 5C 1f+3 -0.010008 -0.004345 0.009139 -0.004892 0.005496 0.009079 5C 1f-3 0.012831 -0.001663 -0.008250 0.007117 -0.003700 -0.007232 6C 1s -0.002010 -0.008566 -0.003027 -0.001022 0.002074 -0.001114 6C 2s -0.007108 -0.018676 -0.008944 -0.003007 0.004140 -0.004100 6C 3s 0.163525 -0.004931 0.130502 0.089294 0.037531 0.109790 6C 4s -1.048809 0.692114 -0.858202 -0.927330 -0.365685 -0.719417 6C 5s -0.463032 -4.234914 -0.309554 2.695413 1.671878 -1.058771 6C 1pz -0.013111 0.094043 -0.010006 0.005379 -0.013641 0.002493 6C 1px -0.081072 -0.015644 -0.050007 -0.052395 0.068691 -0.075034 6C 1py 0.041221 0.015954 0.008978 0.063474 0.022869 0.028305 6C 2pz 0.158924 -0.126184 -0.106146 0.084749 -0.010652 0.188981 6C 2px -0.105425 0.356036 0.188132 0.010741 0.357631 0.026971 6C 2py -0.177989 0.094040 -0.062938 -0.078189 0.161637 -0.020561 6C 3pz -0.241166 -2.362256 -0.587060 2.237687 0.687373 0.067828 6C 3px 0.113584 0.080752 0.499188 1.371963 1.236896 -0.057772 6C 3py -0.001447 2.072716 0.613275 -2.510482 -0.454815 -0.198983 6C 1dz2 0.000323 0.003348 0.007854 0.009077 0.001519 0.000943 6C 1dxz 0.003879 -0.005342 0.000524 -0.002217 -0.008749 0.011766 6C 1dyz 0.007506 -0.009832 0.001918 0.006496 0.001188 0.000376 6C 1dx2y2 -0.006172 0.005808 -0.008490 -0.002643 -0.003640 -0.004053 6C 1dxy -0.002898 0.009115 0.002346 -0.001861 0.003577 0.003752 6C 2dz2 0.065943 0.111296 0.116533 0.070828 -0.086063 -0.073354 6C 2dxz 0.048667 0.014180 -0.017925 0.019749 -0.074551 -0.045867 6C 2dyz 0.050908 -0.182673 -0.017253 0.022141 0.034492 0.047984 6C 2dx2y2 -0.044621 -0.123055 0.017008 -0.089818 -0.128980 -0.149426 6C 2dxy -0.018936 0.107980 0.082995 -0.004329 -0.041217 0.035759 6C 1f0 -0.004147 0.004227 0.001010 -0.003012 0.004357 -0.003380 6C 1f+1 -0.006228 -0.007093 -0.009934 -0.011009 -0.005005 -0.007234 6C 1f-1 -0.000026 0.006069 0.006495 -0.001091 -0.004036 -0.002254 6C 1f+2 0.000711 -0.001353 0.001124 0.001795 0.003986 0.005119 6C 1f-2 0.009299 -0.012555 0.002243 0.004815 -0.000929 0.000567 6C 1f+3 -0.009977 -0.004313 -0.009178 -0.004999 -0.005412 -0.009063 6C 1f-3 0.012809 -0.001693 0.008239 0.007206 0.003570 0.007216 7C 1s -0.006904 0.001994 -0.006748 -0.003100 0.001735 0.000531 7C 2s -0.016461 0.002336 -0.017187 -0.007610 0.003276 -0.000208 7C 3s 0.079341 0.151080 0.151560 0.082065 0.070401 0.095208 7C 4s -0.072322 -1.701060 -0.941113 -0.836254 -0.586569 -0.756371 7C 5s -3.182151 5.704397 -0.162357 3.163107 1.000239 0.086618 7C 1pz 0.055915 -0.064058 -0.010716 -0.014175 0.031585 -0.033563 7C 1px -0.050433 -0.059871 -0.145443 -0.008386 -0.093845 0.056957 7C 1py -0.053145 -0.033577 -0.049994 -0.062679 -0.035765 -0.011907 7C 2pz -0.067897 0.151348 0.058897 -0.014205 0.314546 -0.113857 7C 2px 0.355567 -0.285832 -0.195723 0.084616 -0.407466 0.857630 7C 2py 0.084662 0.016003 0.048503 0.016238 -0.174159 0.137532 7C 3pz -2.956944 4.558092 1.737643 3.107110 0.273614 0.331614 7C 3px 0.839522 0.666749 0.430925 1.189202 0.268090 1.250778 7C 3py -0.630404 2.703252 1.299848 2.045045 0.073287 0.499211 7C 1dz2 0.004789 -0.007353 0.002273 0.004065 -0.006454 0.009413 7C 1dxz -0.008866 0.007632 0.005327 -0.002734 0.005950 -0.009640 7C 1dyz 0.000468 -0.006673 -0.000497 -0.009739 -0.000600 -0.000679 7C 1dx2y2 -0.001191 -0.011598 -0.006039 -0.005664 0.000025 -0.005097 7C 1dxy -0.005322 -0.009225 -0.007864 -0.001486 -0.001974 -0.012972 7C 2dz2 0.179190 -0.061038 0.050471 0.064068 -0.133568 0.007599 7C 2dxz -0.093090 0.127863 -0.024862 0.003823 0.066576 -0.221405 7C 2dyz -0.002268 -0.082256 -0.136620 -0.006734 0.118629 0.009995 7C 2dx2y2 -0.007892 -0.040991 0.035121 -0.044368 -0.168063 -0.130421 7C 2dxy -0.112286 0.008282 -0.062565 -0.054154 0.026630 -0.137261 7C 1f0 -0.002117 -0.006457 -0.006589 -0.003488 -0.001142 -0.000825 7C 1f+1 -0.001278 -0.009714 -0.005905 -0.008839 -0.007611 -0.004498 7C 1f-1 -0.006340 -0.001527 -0.001321 -0.002675 0.000542 -0.008912 7C 1f+2 -0.004329 0.015073 0.004102 0.003671 0.016898 -0.002266 7C 1f-2 0.005256 -0.005325 0.001466 0.004167 -0.001602 0.012105 7C 1f+3 -0.003821 0.006704 0.001445 0.000843 0.002650 -0.009672 7C 1f-3 -0.015154 -0.006210 -0.009136 -0.004575 0.001738 -0.018762 8C 1s -0.001585 0.002629 0.005656 -0.002350 0.000276 -0.003420 8C 2s -0.002227 0.005948 0.014784 -0.005483 0.001695 -0.009283 8C 3s -0.063953 -0.009030 -0.074404 -0.012468 -0.016923 -0.010543 8C 4s 0.135748 -0.294943 -0.380372 0.177011 0.157316 0.210300 8C 5s 0.758385 6.821041 2.472216 -5.906883 -2.917625 1.564020 8C 1pz -0.022104 -0.046141 -0.036435 -0.016246 0.047415 0.013240 8C 1px 0.099874 0.026388 0.077932 0.029608 -0.012920 0.064578 8C 1py 0.034306 -0.020878 0.021373 -0.035485 0.011368 0.048304 8C 2pz -0.203381 -0.171340 -0.380956 -0.149466 0.156165 0.137289 8C 2px 0.690143 0.213871 0.561477 0.196022 -0.177300 0.577932 8C 2py 0.308172 -0.109166 0.296996 -0.206127 0.039201 0.386071 8C 3pz 0.478195 0.041505 0.222704 0.764908 -0.095786 0.274072 8C 3px -1.245269 -1.532681 -1.024547 0.296099 0.051457 -0.317027 8C 3py -0.443281 0.973024 -0.376133 -1.049830 -0.776221 -0.048900 8C 1dz2 -0.000709 -0.001692 -0.002466 -0.002426 0.003690 0.001006 8C 1dxz 0.003825 0.002051 0.000975 -0.000615 0.001719 0.006297 8C 1dyz 0.003924 0.001280 0.003223 0.002581 -0.002601 0.002342 8C 1dx2y2 0.001793 -0.003279 -0.000459 0.002146 0.002134 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1Cr 4dxy 0.537477 -0.015417 -0.338388 -0.479671 0.169008 0.296439 1Cr 1f0 0.005178 -0.004581 0.002805 0.000413 -0.001126 -0.005773 1Cr 1f+1 -0.007595 0.003987 0.000664 0.000276 -0.000535 0.005254 1Cr 1f-1 -0.002506 -0.008080 0.001351 -0.000765 0.000576 -0.005172 1Cr 1f+2 -0.002947 -0.006784 0.000626 -0.001440 -0.000154 -0.002554 1Cr 1f-2 0.000540 0.006774 -0.004715 -0.000337 0.000253 0.016848 1Cr 1f+3 -0.008796 -0.001919 0.000369 -0.000166 0.001896 0.001377 1Cr 1f-3 -0.002525 -0.003086 -0.001982 0.001180 0.002530 -0.009704 2C 1s 0.005823 0.000092 0.004326 -0.003665 0.002845 -0.011917 2C 2s 0.016782 0.000149 0.012954 -0.005682 0.008137 -0.031838 2C 3s -0.037774 -0.010247 -0.074417 -0.048351 -0.018196 0.040747 2C 4s -0.440025 0.052930 0.097462 0.464152 -0.139942 0.921076 2C 5s 1.000666 0.847861 -3.061982 0.283085 -3.146819 4.675370 2C 1pz -0.019628 -0.003687 0.010689 -0.053116 0.017479 -0.022808 2C 1px 0.069646 0.023795 -0.081496 0.049286 -0.023605 0.019440 2C 1py 0.011194 -0.008562 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0.134251 2C 2dxy 0.188763 0.088622 0.221124 -0.024141 -0.036225 -0.096661 2C 1f0 -0.003100 -0.001542 -0.002662 0.002524 -0.001361 0.005315 2C 1f+1 0.003324 0.000948 -0.002465 0.005385 -0.003036 0.006325 2C 1f-1 0.001957 0.002675 0.003045 -0.001904 -0.000730 -0.004001 2C 1f+2 0.007790 0.000188 0.004574 -0.003506 0.004766 -0.013952 2C 1f-2 -0.000620 -0.002462 0.002720 -0.002247 0.002144 0.000523 2C 1f+3 -0.004551 -0.005143 0.002851 -0.002400 0.001649 -0.000680 2C 1f-3 0.006463 -0.000758 0.001536 0.001403 0.000423 -0.007606 3C 1s 0.007082 0.003624 0.003261 0.001886 -0.006394 0.000023 3C 2s 0.020106 0.012136 0.006817 0.003574 -0.018112 -0.001590 3C 3s -0.029576 -0.053783 0.059539 -0.028697 0.094987 0.000016 3C 4s -0.374222 -0.190281 -0.450625 -0.351118 0.213425 -0.200725 3C 5s 1.163589 -2.860947 1.354480 -1.200561 0.325976 -3.999893 3C 1pz -0.007660 0.005025 -0.003092 0.033563 -0.000941 0.012966 3C 1px 0.059057 -0.038488 0.064503 -0.087002 0.062334 -0.070967 3C 1py 0.024658 -0.003639 0.003773 -0.023335 0.043828 -0.015884 3C 2pz 0.001863 0.166944 -0.164183 0.303166 -0.155520 0.214495 3C 2px 0.633549 -0.169515 0.417688 -0.670791 0.534323 -0.637418 3C 2py 0.123197 -0.259935 -0.008295 -0.261830 0.640249 -0.180224 3C 3pz -0.143551 -0.365838 0.137290 -0.813872 0.733183 -0.557663 3C 3px 0.686519 0.283743 -1.085368 0.374957 -0.970179 -0.576400 3C 3py 0.023486 0.323165 -0.881342 1.305792 -0.475481 1.041102 3C 1dz2 0.003542 -0.001684 0.000728 -0.000881 0.000576 -0.000848 3C 1dxz -0.003898 -0.000674 -0.002975 0.002474 -0.003456 0.001597 3C 1dyz -0.005683 0.000398 -0.003275 0.004859 -0.001530 0.005989 3C 1dx2y2 -0.004309 0.000291 -0.002312 0.002352 -0.001933 0.004466 3C 1dxy 0.003428 -0.001759 0.003911 -0.002421 0.002468 -0.000489 3C 2dz2 -0.018757 -0.019059 0.000896 0.000639 0.154569 0.036921 3C 2dxz -0.053376 0.053569 0.130328 -0.012806 -0.204031 0.040561 3C 2dyz -0.131799 -0.012274 -0.070559 0.065157 0.035873 0.123432 3C 2dx2y2 0.114213 -0.042357 -0.103184 0.039761 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0.021281 -0.121105 -0.054895 0.009433 -0.031545 3C 4s 0.737455 -1.365167 -1.232582 -1.179803 -0.250811 -0.692292 3C 5s 3.102102 1.137752 -1.368232 -2.665591 -0.313280 2.118133 3C 1pz 0.001401 0.026923 0.029481 0.031319 0.012965 0.031634 3C 1px 0.007526 0.004375 -0.018583 0.009770 0.013063 -0.006251 3C 1py 0.020493 -0.048864 -0.016908 -0.001548 -0.016476 -0.028360 3C 2pz -0.123190 0.299062 0.523108 0.470509 0.180615 0.400648 3C 2px -0.071650 -0.009088 0.295047 0.147663 -0.093896 0.010244 3C 2py 0.383698 -0.459495 -0.517516 -0.271049 -0.056633 -0.227389 3C 3pz 1.373269 -0.060705 -1.189311 -1.093267 0.034408 -0.020964 3C 3px -0.358329 -0.201459 1.143092 -0.279548 -0.188947 -0.268149 3C 3py -0.790351 0.308621 0.595058 1.075285 0.262170 -0.343798 3C 1dz2 0.001032 0.002697 -0.001517 0.001318 -0.000413 -0.002167 3C 1dxz -0.001686 0.001022 0.000540 -0.001653 0.000142 0.002210 3C 1dyz -0.001519 -0.000428 -0.001857 0.000268 0.002142 -0.000133 3C 1dx2y2 0.001722 0.001179 -0.004864 -0.000686 0.001276 -0.000936 3C 1dxy 0.000459 -0.000461 -0.005436 0.000558 0.001236 -0.000054 3C 2dz2 0.248529 0.164613 -0.107301 0.005607 -0.156373 -0.154700 3C 2dxz -0.173605 0.152830 0.105943 0.045572 -0.013486 0.055517 3C 2dyz 0.083968 -0.092499 -0.169501 -0.039624 0.057616 0.028299 3C 2dx2y2 -0.027916 0.065660 -0.057714 0.038029 0.021099 -0.249099 3C 2dxy -0.052325 -0.172562 -0.131750 -0.235271 -0.141284 -0.049174 3C 1f0 -0.002510 -0.007792 -0.008806 -0.010038 -0.003898 -0.007439 3C 1f+1 0.003038 0.005291 0.002485 0.004966 0.000927 -0.003033 3C 1f-1 0.008292 -0.002144 -0.004308 -0.000629 -0.000764 -0.002349 3C 1f+2 -0.005234 0.005233 0.014380 0.005729 -0.002421 0.008923 3C 1f-2 -0.014525 0.015393 0.021024 0.014891 0.001127 0.004526 3C 1f+3 -0.011144 0.007856 0.011419 0.003663 -0.001645 0.004669 3C 1f-3 -0.003404 0.005823 0.005463 -0.000904 -0.004368 0.003191 4C 1s -0.006137 -0.002082 0.008663 0.000422 -0.005263 -0.004078 4C 2s -0.013035 -0.003331 0.019403 0.001308 -0.010736 -0.009386 4C 3s 0.107872 -0.184443 -0.026704 -0.030441 -0.050531 0.002528 4C 4s -0.830917 1.702324 -0.128948 0.067883 0.388050 0.193402 4C 5s -1.905491 -1.382994 -1.304904 2.192514 -0.522197 0.225029 4C 1pz -0.000249 -0.062064 -0.032963 0.002511 -0.003293 -0.013381 4C 1px -0.022454 -0.023501 0.089116 -0.032439 -0.075595 0.054940 4C 1py 0.000087 -0.023829 0.029183 0.017897 -0.045906 0.017072 4C 2pz 0.024810 0.270214 -0.225342 0.136939 0.240748 -0.073461 4C 2px -0.042053 0.093398 0.251213 -0.306278 -0.321992 0.426182 4C 2py -0.027208 0.183136 -0.033420 0.011286 -0.016415 0.181427 4C 3pz -1.383327 2.031483 1.124597 -1.975196 0.766257 -0.821650 4C 3px -1.999185 0.693766 1.856736 0.512284 -1.716369 -0.239188 4C 3py -1.826010 1.636694 0.993633 -0.156977 -0.393212 -0.745208 4C 1dz2 -0.001018 -0.003619 0.001062 -0.003076 0.011251 0.000837 4C 1dxz -0.008265 -0.006727 0.011285 -0.001051 -0.009188 0.002191 4C 1dyz -0.000826 0.012159 0.004409 0.001107 -0.003462 -0.004342 4C 1dx2y2 -0.000044 -0.000226 -0.004963 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5C 3s -0.067383 -0.156379 0.007508 0.040514 -0.058557 -0.030056 5C 4s 0.379738 1.703955 -0.556685 -0.109596 0.880452 0.205086 5C 5s -0.562775 0.313195 1.023204 3.564206 0.953371 0.237526 5C 1pz -0.028036 -0.030026 -0.042718 0.025156 0.059469 -0.039772 5C 1px 0.054973 -0.010734 -0.011967 -0.067562 -0.088994 0.033926 5C 1py 0.010206 0.023312 0.046841 -0.042137 -0.007473 0.021487 5C 2pz -0.112171 0.276113 0.023048 0.330084 0.343083 -0.057654 5C 2px 0.230116 0.194123 0.237580 -0.343444 -0.500652 0.323722 5C 2py 0.177390 -0.390617 -0.105894 -0.314107 -0.279486 -0.087595 5C 3pz 1.288914 -0.215473 0.473999 -1.243357 -0.376973 0.629124 5C 3px 1.692930 -0.406559 -1.929217 -1.391010 0.031905 0.945425 5C 3py -2.265654 0.365844 0.397845 1.818560 0.008975 -0.686294 5C 1dz2 -0.006452 -0.012595 0.005541 0.003192 0.004619 0.006604 5C 1dxz -0.001454 -0.008776 -0.001152 -0.007538 -0.005096 0.002712 5C 1dyz 0.000210 -0.008474 0.002052 0.002223 -0.006353 -0.000190 5C 1dx2y2 -0.003714 0.003753 0.000099 -0.003849 0.001415 0.006693 5C 1dxy -0.009592 0.002159 0.006506 0.003758 0.003606 -0.004989 5C 2dz2 0.005746 -0.123675 -0.035489 -0.040513 -0.051627 -0.107840 5C 2dxz -0.028402 -0.156368 0.103573 -0.106108 -0.151208 0.000053 5C 2dyz -0.038616 0.012711 0.118239 0.027075 -0.069154 0.075643 5C 2dx2y2 0.063963 0.237584 0.133718 0.143865 0.022636 0.157377 5C 2dxy -0.026719 0.004100 -0.069942 0.050329 0.172384 0.028892 5C 1f0 -0.001918 -0.006109 0.003586 -0.008233 -0.009163 -0.001594 5C 1f+1 -0.004043 -0.021606 -0.005656 -0.001828 -0.000812 -0.002551 5C 1f-1 0.002176 0.002455 0.001472 -0.002291 -0.006829 0.001030 5C 1f+2 0.003632 0.001623 -0.008731 -0.001785 0.001999 -0.000714 5C 1f-2 0.002479 0.013836 -0.015030 0.005225 0.019597 -0.004074 5C 1f+3 -0.005378 -0.017164 -0.005660 -0.000330 -0.009134 -0.010930 5C 1f-3 0.003183 0.016914 0.001794 0.005007 0.005582 0.007014 6C 1s 0.007075 -0.008184 -0.000120 0.008043 -0.005217 0.001722 6C 2s 0.015777 -0.017067 -0.001492 0.019108 -0.011953 0.003608 6C 3s -0.067290 -0.156458 -0.007039 -0.040834 -0.058412 -0.030052 6C 4s 0.376574 1.704863 0.551368 0.111508 0.880138 0.204578 6C 5s -0.557014 0.306515 -1.024659 -3.564887 0.954772 0.238429 6C 1pz 0.028210 0.029891 -0.042836 0.025209 -0.059585 0.039804 6C 1px -0.055198 0.010694 -0.012220 -0.067517 0.089174 -0.033925 6C 1py -0.010349 -0.023243 0.046906 -0.042151 0.007568 -0.021498 6C 2pz 0.111892 -0.275464 0.024837 0.329935 -0.343423 0.057705 6C 2px -0.230225 -0.193306 0.236800 -0.343256 0.501484 -0.324009 6C 2py -0.177110 0.390048 -0.108049 -0.314127 0.279630 0.087559 6C 3pz -1.290156 0.218751 0.474090 -1.247307 0.378598 -0.629849 6C 3px -1.686003 0.399702 -1.935716 -1.395309 -0.031274 -0.942288 6C 3py 2.264726 -0.361716 0.401867 1.823175 -0.009880 0.685529 6C 1dz2 -0.006412 -0.012618 -0.005518 -0.003197 0.004610 0.006602 6C 1dxz -0.001451 -0.008762 0.001185 0.007540 -0.005111 0.002702 6C 1dyz 0.000207 -0.008483 -0.002006 -0.002234 -0.006343 -0.000185 6C 1dx2y2 -0.003756 0.003744 -0.000098 0.003847 0.001407 0.006683 6C 1dxy -0.009575 0.002128 -0.006549 -0.003763 0.003602 -0.004981 6C 2dz2 0.005740 -0.123972 0.035783 0.040553 -0.051494 -0.107774 6C 2dxz -0.028694 -0.156868 -0.102823 0.106069 -0.151299 0.000251 6C 2dyz -0.038161 0.012691 -0.118241 -0.027351 -0.069245 0.075631 6C 2dx2y2 0.064389 0.236485 -0.134680 -0.143647 0.022544 0.157454 6C 2dxy -0.026098 0.004168 0.069408 -0.050072 0.172178 0.028756 6C 1f0 0.001928 0.006118 0.003548 -0.008222 0.009175 0.001588 6C 1f+1 0.004036 0.021576 -0.005728 -0.001815 0.000807 0.002565 6C 1f-1 -0.002165 -0.002469 0.001464 -0.002284 0.006833 -0.001034 6C 1f+2 -0.003607 -0.001638 -0.008727 -0.001796 -0.002003 0.000720 6C 1f-2 -0.002467 -0.013877 -0.014959 0.005193 -0.019602 0.004088 6C 1f+3 0.005380 0.017127 -0.005706 -0.000308 0.009119 0.010938 6C 1f-3 -0.003182 -0.016897 0.001854 0.004995 -0.005573 -0.007004 7C 1s -0.006122 -0.002121 -0.008654 -0.000434 -0.005279 -0.004082 7C 2s -0.012995 -0.003419 -0.019385 -0.001329 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1px 0.038243 0.010427 -0.018490 0.023658 0.031546 -0.015797 2C 1py -0.003353 0.001256 0.008203 -0.037091 0.025862 -0.015198 2C 2pz 0.392246 -0.713285 0.249677 -0.475930 0.180421 -0.336935 2C 2px 0.422839 0.176350 0.030400 0.031365 0.212875 -0.152705 2C 2py 0.317040 0.123519 0.240022 -0.530848 0.273597 -0.322500 2C 3pz -0.399662 -1.314911 -0.047725 0.192381 -0.443887 0.352071 2C 3px 0.093302 0.452328 0.018014 0.296926 -0.213042 -0.781110 2C 3py 0.472049 -0.822273 -0.267647 0.608833 0.190711 0.187753 2C 1dz2 0.003201 0.004767 0.003783 -0.004038 0.001074 -0.005131 2C 1dxz -0.002400 -0.000251 0.004005 -0.006208 -0.002515 -0.001363 2C 1dyz 0.007182 -0.004106 0.000163 -0.002584 0.004134 -0.000103 2C 1dx2y2 -0.006908 0.006730 0.001104 -0.001134 -0.001184 -0.003365 2C 1dxy -0.001182 -0.001013 0.001547 0.001155 -0.001811 -0.001095 2C 2dz2 -0.068360 0.079263 0.384478 -0.275209 0.006590 -0.173144 2C 2dxz 0.018059 -0.039501 -0.017750 -0.141055 0.086881 -0.139501 2C 2dyz 0.238999 -0.146365 -0.086425 -0.105654 0.089938 0.042231 2C 2dx2y2 -0.143752 0.301981 -0.038344 0.136256 0.051569 0.032185 2C 2dxy 0.021068 0.133398 -0.160660 0.212725 0.047509 -0.148778 2C 1f0 -0.004571 0.006449 -0.000011 0.003472 0.003797 0.005230 2C 1f+1 -0.006088 0.005595 -0.004456 0.011888 -0.003470 0.004218 2C 1f-1 0.004523 -0.006219 -0.004880 0.000256 -0.002025 0.000366 2C 1f+2 0.020660 -0.006028 0.007230 -0.022297 0.013777 -0.009871 2C 1f-2 -0.001454 -0.002570 -0.001946 0.000360 -0.002573 0.000869 2C 1f+3 -0.001662 -0.001736 0.003274 -0.009569 0.000649 -0.001063 2C 1f-3 0.008723 0.001502 0.004331 -0.012137 0.008865 -0.008353 3C 1s 0.003560 0.003366 0.001821 -0.010668 -0.000331 0.001814 3C 2s 0.011089 0.008769 0.005296 -0.029791 -0.001231 0.004852 3C 3s -0.040191 -0.008616 -0.033496 0.019208 -0.017807 -0.007993 3C 4s -0.080128 -0.613689 0.283291 1.244058 0.031293 -0.550689 3C 5s 0.301656 6.251014 -3.613838 3.480970 0.031148 3.888793 3C 1pz 0.021710 0.074215 -0.013420 -0.008508 0.000744 0.049507 3C 1px 0.026501 0.003469 0.008433 0.028211 -0.044651 -0.030420 3C 1py 0.022601 -0.043928 0.020760 0.035858 -0.006763 -0.025467 3C 2pz 0.262216 0.619363 -0.099853 -0.272924 0.016254 0.354665 3C 2px 0.232707 -0.155609 0.063535 0.169123 -0.257987 -0.326126 3C 2py 0.088462 -0.362986 -0.061211 0.373451 -0.088814 -0.244511 3C 3pz 0.007979 0.629702 -0.666668 0.756790 0.200080 0.905452 3C 3px 0.174516 0.257242 -0.095251 0.651809 -0.096091 -0.634946 3C 3py -0.534762 -1.179378 0.204230 -0.605333 0.314191 -0.518637 3C 1dz2 -0.001972 -0.005342 -0.002675 0.002360 0.002112 0.003049 3C 1dxz -0.002748 -0.001571 0.000858 -0.002609 0.003206 0.001412 3C 1dyz -0.002040 -0.000272 0.000906 -0.002663 0.000869 -0.000319 3C 1dx2y2 -0.005285 -0.003286 -0.001505 0.001138 0.003123 0.000408 3C 1dxy -0.003515 -0.003945 0.000975 0.003518 -0.001485 -0.003024 3C 2dz2 -0.093992 -0.104195 -0.143352 0.033756 -0.002628 0.283341 3C 2dxz -0.156112 0.077371 -0.020503 -0.119029 -0.047263 0.079327 3C 2dyz -0.042296 0.014230 0.003276 0.038467 0.073871 0.049696 3C 2dx2y2 -0.148577 -0.153390 -0.022908 0.271006 -0.191524 -0.153641 3C 2dxy -0.007555 -0.194399 0.202388 -0.054330 0.040793 -0.130705 3C 1f0 -0.004052 -0.011612 0.006397 0.003693 -0.005324 -0.010171 3C 1f+1 0.002879 0.001144 -0.004414 0.000270 -0.004876 0.002408 3C 1f-1 -0.000691 -0.001884 -0.000930 0.006472 0.003448 -0.000724 3C 1f+2 0.003574 0.002318 -0.001807 -0.010874 0.000044 0.000864 3C 1f-2 0.004006 0.002325 0.002464 -0.017090 -0.004112 0.000261 3C 1f+3 -0.004123 0.001168 0.003174 -0.007912 -0.001528 -0.003284 3C 1f-3 -0.006627 -0.000114 -0.002802 -0.005246 0.000202 0.005695 4C 1s 0.009095 -0.014134 0.002796 0.000493 0.002397 -0.004715 4C 2s 0.023595 -0.032102 0.005689 -0.000457 0.006034 -0.011497 4C 3s -0.074812 0.128923 0.053827 0.113980 -0.029041 0.044141 4C 4s -0.418115 -0.278286 -0.639303 -0.847851 -0.100528 0.073659 4C 5s -0.090161 0.712163 0.672524 -1.515449 1.012355 -1.370278 4C 1pz -0.051961 0.107347 -0.061906 0.093257 -0.019495 0.029451 4C 1px -0.059051 -0.050672 0.114389 -0.051597 -0.110396 0.058394 4C 1py -0.076198 0.002119 0.026238 0.012618 -0.005114 0.021465 4C 2pz 0.058048 0.028894 -0.112610 -0.349374 0.070336 -0.119580 4C 2px -0.208903 -0.123711 0.350927 0.091781 -0.297372 0.186353 4C 2py -0.117885 -0.055009 -0.007108 -0.120587 -0.130684 0.028830 4C 3pz 1.008470 -4.238233 0.102900 0.647167 0.500436 -0.858049 4C 3px -0.266049 -1.172857 0.807199 -1.113958 0.941719 1.440548 4C 3py -0.126383 -2.453206 0.221789 -0.344851 -0.399454 -0.629420 4C 1dz2 0.007474 -0.015758 -0.013307 0.009195 -0.003819 0.002258 4C 1dxz 0.001169 -0.009321 -0.000103 0.006182 -0.000795 0.010524 4C 1dyz -0.005166 -0.002234 0.003869 -0.002376 -0.000132 -0.002313 4C 1dx2y2 0.002460 0.002216 -0.011744 -0.004728 -0.002033 0.005261 4C 1dxy -0.001676 -0.000942 -0.001278 -0.002605 -0.002070 0.005461 4C 2dz2 0.011162 0.077973 0.086719 0.014280 0.095342 0.100211 4C 2dxz 0.107730 0.138959 -0.056791 0.213578 0.074734 0.083309 4C 2dyz -0.157246 0.194583 -0.093942 0.066550 -0.110789 0.086438 4C 2dx2y2 0.059887 -0.332854 -0.001090 -0.083819 0.156179 0.027589 4C 2dxy -0.007663 0.012695 -0.023670 -0.008181 -0.005820 -0.038561 4C 1f0 0.005553 0.004299 -0.005171 0.009939 0.001835 -0.000636 4C 1f+1 0.004981 0.006247 0.003506 0.011723 -0.007877 0.007775 4C 1f-1 0.003376 0.000567 0.004928 -0.003442 0.002870 -0.000848 4C 1f+2 0.002303 -0.015180 -0.004172 -0.014939 0.001252 0.002704 4C 1f-2 0.001419 0.001421 0.010327 -0.003010 -0.001367 0.001081 4C 1f+3 0.002205 -0.006224 0.001201 -0.009868 -0.005278 0.001719 4C 1f-3 -0.003694 0.011800 0.011906 0.001944 0.002434 0.000309 5C 1s 0.012319 0.012909 -0.005165 0.010946 -0.004246 0.010107 5C 2s 0.031033 0.029837 -0.012963 0.025128 -0.010548 0.024925 5C 3s -0.095342 -0.112824 0.108146 0.052833 0.051944 -0.140597 5C 4s -0.339936 0.093756 -0.387712 -0.994979 0.049873 0.488807 5C 5s -1.010190 -0.917184 0.814427 -2.732862 -0.338650 -0.840636 5C 1pz -0.040335 -0.077962 0.039551 0.008617 0.017233 -0.070923 5C 1px -0.005710 -0.021604 -0.021454 -0.055540 0.099355 0.063910 5C 1py 0.074239 0.041812 -0.030546 -0.035602 0.021689 0.057066 5C 2pz -0.036726 0.047740 -0.034260 -0.232407 -0.051094 0.117973 5C 2px -0.205221 -0.105962 -0.228817 -0.098478 0.179852 0.053286 5C 2py 0.123166 -0.034381 -0.003562 0.330403 -0.045151 -0.057620 5C 3pz 0.701819 2.982204 -1.242116 1.541464 -1.031050 0.612124 5C 3px 0.871861 1.786421 0.098240 -0.538011 -0.402748 1.893569 5C 3py -0.517695 -3.368043 1.416359 -2.252872 -0.016894 -1.301633 5C 1dz2 0.004960 0.011736 0.007783 0.002123 0.006900 -0.009128 5C 1dxz 0.002410 0.007344 0.006105 0.001164 0.001436 -0.002145 5C 1dyz -0.000678 -0.007963 0.001570 -0.001474 -0.001438 -0.001624 5C 1dx2y2 0.002542 -0.005672 0.009442 -0.013500 0.005802 -0.003772 5C 1dxy -0.004614 -0.004198 0.001877 -0.002212 0.000790 -0.005627 5C 2dz2 0.144983 0.007798 -0.031155 0.057623 -0.107871 0.091960 5C 2dxz 0.016163 -0.144282 0.036616 0.106606 -0.159231 -0.191567 5C 2dyz 0.028923 0.047735 0.044371 0.161434 0.042137 0.034568 5C 2dx2y2 -0.053360 0.250243 -0.161341 -0.061852 -0.182164 0.089228 5C 2dxy 0.104504 0.207999 0.109927 -0.119093 -0.003494 0.062535 5C 1f0 -0.003579 -0.005107 0.002669 0.010475 0.000117 -0.007414 5C 1f+1 0.010637 -0.000461 0.015027 0.006432 0.009037 -0.006866 5C 1f-1 -0.003383 -0.004385 -0.001682 0.001668 0.000463 -0.001800 5C 1f+2 0.005072 -0.001130 -0.005866 -0.005618 -0.000198 0.006383 5C 1f-2 0.003585 0.010174 -0.000581 -0.012464 -0.000103 0.011513 5C 1f+3 0.006280 -0.008612 0.005658 0.006651 0.005131 0.002252 5C 1f-3 0.003575 0.011303 -0.002557 -0.016501 0.006112 0.007542 6C 1s -0.012463 0.012759 -0.005061 -0.010982 -0.004251 -0.010018 6C 2s -0.031368 0.029459 -0.012724 -0.025213 -0.010561 -0.024704 6C 3s 0.096606 -0.111671 0.108775 -0.052324 0.052577 0.139454 6C 4s 0.338927 0.098186 -0.398181 0.993858 0.044762 -0.488649 6C 5s 1.022639 -0.906382 0.789820 2.737383 -0.341239 0.842112 6C 1pz -0.041260 0.077452 -0.039557 0.008305 -0.017417 -0.070972 6C 1px -0.005924 0.021585 0.021901 -0.055221 -0.099190 0.064537 6C 1py 0.074705 -0.040919 0.030762 -0.035409 -0.021529 0.056575 6C 2pz -0.036191 -0.048269 0.036356 -0.232280 0.052120 0.117606 6C 2px -0.206274 0.103760 0.229547 -0.096972 -0.180132 0.054318 6C 2py 0.122795 0.035923 0.000915 0.330531 0.044442 -0.057711 6C 3pz 0.736575 -2.973329 1.227651 1.550154 1.032627 0.607502 6C 3px 0.891559 -1.777088 -0.095058 -0.539428 0.405668 1.888691 6C 3py -0.555917 3.362670 -1.395089 -2.262064 0.013909 -1.283049 6C 1dz2 -0.005090 0.011670 0.007810 -0.002092 0.006929 0.009092 6C 1dxz -0.002491 0.007308 0.006122 -0.001127 0.001465 0.002145 6C 1dyz 0.000768 -0.007958 0.001561 0.001484 -0.001420 0.001629 6C 1dx2y2 -0.002474 -0.005701 0.009334 0.013564 0.005814 0.003706 6C 1dxy 0.004664 -0.004153 0.001854 0.002221 0.000794 0.005606 6C 2dz2 -0.145135 0.006041 -0.030637 -0.058118 -0.108075 -0.093367 6C 2dxz -0.014685 -0.144614 0.037334 -0.106168 -0.158318 0.190482 6C 2dyz -0.029450 0.047364 0.046088 -0.161119 0.042643 -0.033898 6C 2dx2y2 0.050411 0.250828 -0.162019 0.060839 -0.182727 -0.089128 6C 2dxy -0.106912 0.206761 0.109014 0.119630 -0.003810 -0.063151 6C 1f0 -0.003639 0.005072 -0.002761 0.010452 -0.000157 -0.007416 6C 1f+1 0.010628 0.000583 -0.015101 0.006355 -0.009085 -0.006795 6C 1f-1 -0.003432 0.004343 0.001665 0.001672 -0.000480 -0.001812 6C 1f+2 0.005066 0.001185 0.005924 -0.005578 0.000232 0.006406 6C 1f-2 0.003693 -0.010139 0.000708 -0.012466 0.000192 0.011470 6C 1f+3 0.006179 0.008683 -0.005736 0.006637 -0.005157 0.002315 6C 1f-3 0.003697 -0.011263 0.002702 -0.016480 -0.006064 0.007519 7C 1s -0.008938 -0.014254 0.002798 -0.000472 0.002410 0.004629 7C 2s -0.023241 -0.032403 0.005683 0.000503 0.006068 0.011294 7C 3s 0.073492 0.129513 0.054398 -0.114027 -0.029318 -0.043370 7C 4s 0.420443 -0.270978 -0.643585 0.846736 -0.100028 -0.072935 7C 5s 0.082635 0.719876 0.667519 1.518842 1.021186 1.358605 7C 1pz -0.050708 -0.107846 0.061335 0.093783 0.019742 0.029249 7C 1px -0.059619 0.050043 -0.114076 -0.052494 0.110374 0.058001 7C 1py -0.076224 -0.002929 -0.026243 0.012437 0.005242 0.020849 7C 2pz 0.058264 -0.029055 0.114594 -0.348880 -0.071375 -0.119893 7C 2px -0.209946 0.121429 -0.352122 0.088114 0.298464 0.184451 7C 2py -0.118396 0.053301 0.007423 -0.121330 0.130652 0.027630 7C 3pz 0.961985 4.254097 -0.106824 0.643298 -0.500286 -0.850579 7C 3px -0.280376 1.170346 -0.800500 -1.120052 -0.940887 1.444710 7C 3py -0.152793 2.453735 -0.218782 -0.348536 0.397843 -0.614982 7C 1dz2 -0.007309 -0.015856 -0.013228 -0.009274 -0.003829 -0.002235 7C 1dxz -0.001066 -0.009358 -0.000054 -0.006179 -0.000825 -0.010527 7C 1dyz 0.005196 -0.002181 0.003840 0.002412 -0.000136 0.002310 7C 1dx2y2 -0.002499 0.002205 -0.011756 0.004670 -0.002039 -0.005214 7C 1dxy 0.001684 -0.000911 -0.001288 0.002616 -0.002085 -0.005433 7C 2dz2 -0.011810 0.077657 0.086542 -0.013958 0.095308 -0.098605 7C 2dxz -0.109434 0.137622 -0.055403 -0.213954 0.073778 -0.082265 7C 2dyz 0.154752 0.196422 -0.093741 -0.067065 -0.111364 -0.086132 7C 2dx2y2 -0.056074 -0.333297 -0.001014 0.084266 0.156351 -0.027211 7C 2dxy 0.007338 0.012998 -0.023640 0.008411 -0.005816 0.038480 7C 1f0 0.005605 -0.004216 0.005103 0.009994 -0.001826 -0.000631 7C 1f+1 0.005052 -0.006163 -0.003564 0.011731 0.007915 0.007717 7C 1f-1 0.003374 -0.000527 -0.004897 -0.003452 -0.002887 -0.000844 7C 1f+2 0.002135 0.015178 0.004250 -0.014935 -0.001294 0.002721 7C 1f-2 0.001439 -0.001407 -0.010307 -0.003090 0.001370 0.001051 7C 1f+3 0.002133 0.006246 -0.001131 -0.009876 0.005240 0.001732 7C 1f-3 -0.003584 -0.011815 -0.011874 0.001920 -0.002444 0.000292 8C 1s -0.003601 0.003323 0.001749 0.010679 -0.000335 -0.001791 8C 2s -0.011198 0.008633 0.005104 0.029820 -0.001234 -0.004785 8C 3s 0.040285 -0.008109 -0.033545 -0.019331 -0.018027 0.007979 8C 4s 0.087557 -0.612684 0.292657 -1.242215 0.034449 0.548046 8C 5s -0.375489 6.249620 -3.583405 -3.504845 0.019900 -3.874725 8C 1pz 0.022569 -0.073955 0.013429 -0.008363 -0.000563 0.049398 8C 1px 0.026541 -0.003200 -0.008669 0.028067 0.044579 -0.030644 8C 1py 0.022076 0.044195 -0.020964 0.035751 0.006692 -0.025295 8C 2pz 0.269395 -0.616178 0.101047 -0.271696 -0.015228 0.353784 8C 2px 0.231065 0.158189 -0.065624 0.168397 0.256440 -0.326760 8C 2py 0.084290 0.363855 0.059219 0.373800 0.088571 -0.242757 8C 3pz 0.014880 -0.630367 0.661041 0.760650 -0.197433 0.899762 8C 3px 0.177743 -0.254795 0.087737 0.652689 0.093194 -0.637746 8C 3py -0.548362 1.173168 -0.199273 -0.606604 -0.315269 -0.519303 8C 1dz2 0.002034 -0.005312 -0.002658 -0.002369 0.002104 -0.002994 8C 1dxz 0.002764 -0.001539 0.000842 0.002618 0.003208 -0.001396 8C 1dyz 0.002043 -0.000249 0.000881 0.002667 0.000867 0.000297 8C 1dx2y2 0.005322 -0.003221 -0.001501 -0.001144 0.003116 -0.000381 8C 1dxy 0.003558 -0.003899 0.000994 -0.003501 -0.001480 0.003029 8C 2dz2 0.095257 -0.103040 -0.143141 -0.034679 -0.003424 -0.282288 8C 2dxz 0.155170 0.079139 -0.021479 0.119056 -0.047492 -0.079048 8C 2dyz 0.042208 0.014699 0.003273 -0.038507 0.073584 -0.049811 8C 2dx2y2 0.150373 -0.151564 -0.021080 -0.270757 -0.191201 0.154671 8C 2dxy 0.009759 -0.194370 0.201891 0.055680 0.041512 0.129077 8C 1f0 -0.004184 0.011564 -0.006409 0.003637 0.005287 -0.010133 8C 1f+1 0.002892 -0.001114 0.004409 0.000299 0.004891 0.002385 8C 1f-1 -0.000719 0.001876 0.000884 0.006479 -0.003448 -0.000762 8C 1f+2 0.003606 -0.002271 0.001879 -0.010859 -0.000041 0.000857 8C 1f-2 0.004036 -0.002275 -0.002350 -0.017111 0.004115 0.000208 8C 1f+3 -0.004105 -0.001214 -0.003124 -0.007943 0.001513 -0.003289 8C 1f-3 -0.006623 0.000042 0.002844 -0.005231 -0.000189 0.005700 9C 1s -0.011839 -0.002379 0.005453 0.014699 0.007600 0.005997 9C 2s -0.035483 -0.005629 0.017303 0.042352 0.022495 0.017932 9C 3s 0.081305 -0.023186 -0.049713 -0.046496 -0.030499 -0.020563 9C 4s 0.960319 0.390231 -0.476829 -1.623498 -0.771151 -0.621971 9C 5s 0.284444 -6.609578 -0.569026 -0.988833 -0.883814 -0.957509 9C 1pz 0.016172 0.091981 -0.006083 -0.029586 -0.002281 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0.003092 -0.000414 0.008848 -0.004121 5C 1f-2 -0.007424 0.006412 0.001246 -0.006081 0.028622 0.007873 5C 1f+3 0.000006 -0.002938 0.010632 -0.003758 -0.013882 -0.015511 5C 1f-3 -0.004304 0.003677 -0.005111 -0.000093 0.025603 0.001168 6C 1s -0.008692 0.010993 -0.002702 0.005803 0.013300 0.008512 6C 2s -0.018208 0.026440 -0.007962 0.013708 0.030453 0.019791 6C 3s -0.065899 -0.115953 0.085626 -0.039616 0.144425 -0.122702 6C 4s 0.462542 -0.093560 -0.317680 -0.052695 -1.806042 0.658168 6C 5s 2.923372 1.355871 2.504755 1.915983 -4.451024 -1.038720 6C 1pz 0.023256 0.003842 0.034770 0.049598 -0.017679 -0.041593 6C 1px -0.006397 0.029049 -0.039740 0.027575 0.077067 0.088471 6C 1py 0.005142 -0.083420 0.005916 -0.030748 0.059846 0.006535 6C 2pz -0.160436 -0.017951 0.008798 -0.142756 0.306208 -0.189839 6C 2px 0.065076 0.083608 0.037104 0.102132 0.025368 0.245737 6C 2py 0.100331 -0.025660 -0.036056 0.154245 -0.393547 0.129681 6C 3pz 2.020437 0.030073 0.486962 -0.070762 -2.375882 -1.976893 6C 3px 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0.007948 6C 1py -0.026570 0.020205 -0.028566 0.069494 0.010278 -0.018272 6C 2pz -0.137660 0.074215 0.204303 0.163448 -0.049843 0.427527 6C 2px 0.366277 -0.070851 -0.214836 -0.173564 0.483142 -0.583929 6C 2py 0.072614 -0.069973 -0.226439 -0.154810 0.015987 -0.389949 6C 3pz -0.697453 -2.836580 0.708297 -0.333818 -0.636627 -0.051199 6C 3px -0.148927 -1.586085 -0.710241 -0.186490 1.137003 -0.906867 6C 3py 0.980162 3.662101 -0.523198 0.512549 0.635776 0.498743 6C 1dz2 -0.003766 0.002256 -0.000624 -0.000382 0.004715 -0.005261 6C 1dxz -0.004271 0.009989 0.000017 0.002592 -0.006805 0.001466 6C 1dyz -0.005555 -0.001300 0.004970 -0.002281 -0.002101 -0.003773 6C 1dx2y2 0.002487 -0.013804 -0.000721 0.001077 -0.005879 0.002662 6C 1dxy 0.003742 -0.008375 0.003372 -0.002695 0.002003 -0.005572 6C 2dz2 -0.048055 0.132934 -0.008295 -0.049354 0.399016 -0.177397 6C 2dxz 0.002954 0.124302 0.064147 0.038494 -0.142582 0.110795 6C 2dyz -0.062277 0.300451 0.163166 0.162677 -0.032355 0.117415 6C 2dx2y2 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0.066147 0.000469 7C 1py -0.012420 0.052637 0.016965 -0.023529 0.058297 -0.025586 7C 2pz -0.081071 0.010662 0.411683 0.110984 0.111541 -0.446460 7C 2px 0.029013 -0.019113 -0.573929 -0.210796 -0.382772 0.482735 7C 2py -0.091480 0.010318 0.006345 -0.016913 -0.120034 -0.085926 7C 3pz -2.391281 2.916654 1.920531 1.499510 0.610836 0.204013 7C 3px 0.517329 -0.166302 -1.513799 0.082419 -0.956186 0.723647 7C 3py -1.095042 1.439524 0.017078 1.000448 -0.704269 0.599654 7C 1dz2 0.002041 -0.008712 -0.007189 -0.003955 -0.008085 0.002274 7C 1dxz -0.003809 -0.008271 0.003997 -0.002212 -0.000258 -0.002373 7C 1dyz 0.007571 -0.003206 -0.005494 0.002842 0.004466 -0.003836 7C 1dx2y2 -0.005615 0.014028 -0.003206 0.007890 0.001624 -0.001623 7C 1dxy 0.006383 0.007325 0.001849 0.005424 0.009851 -0.003101 7C 2dz2 0.114782 0.121376 -0.068755 -0.162702 -0.042063 0.231760 7C 2dxz -0.022399 -0.036993 0.103670 0.010661 0.130113 -0.216024 7C 2dyz -0.258787 0.312033 -0.009088 0.040453 0.010701 -0.061683 7C 2dx2y2 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0.001694 -0.001040 0.000677 -0.000192 -0.000239 35O 1f+3 -0.000141 0.001643 0.000536 -0.000315 0.001708 0.000392 35O 1f-3 -0.000838 0.004400 0.000919 0.001156 0.002746 -0.003095 252 253 254 255 256 257 0.93535 0.95372 0.96400 0.96518 0.98206 0.98314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.003347 -0.000477 0.003715 -0.002798 0.000362 -0.005211 0Cr 2s -0.009956 0.007051 -0.007459 0.006973 -0.001143 0.011225 0Cr 3s 0.030171 0.005770 0.039703 -0.027593 0.003012 -0.054537 0Cr 4s 0.069402 -0.078520 0.011931 -0.034861 -0.003035 -0.044604 0Cr 5s -0.878112 1.727406 0.071643 0.308424 0.047091 0.732294 0Cr 6s 0.227791 -0.209232 0.645093 -0.379207 0.088578 -0.884415 0Cr 1pz 0.004668 -0.003868 -0.005009 -0.006200 0.000604 0.003957 0Cr 1px 0.010933 0.003015 0.014076 -0.011733 -0.001318 -0.007831 0Cr 1py -0.000171 0.001998 0.006487 0.002839 -0.016116 -0.006859 0Cr 2pz -0.017119 0.016136 0.013666 0.023053 -0.003836 -0.011578 0Cr 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0.000127 1Cr 1f+2 -0.003294 -0.000883 -0.002860 0.004228 0.000871 0.002562 1Cr 1f-2 0.009057 0.003430 -0.002321 0.004999 -0.001898 -0.004584 1Cr 1f+3 0.002371 0.003257 -0.002632 0.002497 -0.001420 0.002371 1Cr 1f-3 -0.000569 0.001794 -0.003023 -0.005123 0.001944 -0.000472 2C 1s 0.002311 0.004124 -0.001639 0.004054 -0.002536 -0.000575 2C 2s 0.004884 0.014674 0.000904 0.009017 -0.001026 -0.005980 2C 3s 0.012744 -0.073143 -0.107046 -0.044491 0.001666 0.117592 2C 4s -0.375184 -0.138362 0.162939 0.594250 -0.936371 -0.513757 2C 5s -0.848777 -3.031987 1.171931 -1.637575 -2.511010 0.100853 2C 1pz -0.065499 0.078840 0.097119 -0.018828 0.058144 -0.077779 2C 1px -0.024112 -0.048993 -0.045586 -0.027041 0.057843 0.096021 2C 1py 0.080309 -0.096826 -0.021755 -0.125603 0.079983 0.080657 2C 2pz -0.454717 0.905174 0.651060 0.261514 0.321992 -0.926110 2C 2px -0.530989 -0.164501 -0.086119 -0.436717 0.170506 0.518176 2C 2py 0.615806 -0.653497 0.117122 -0.643013 0.517154 0.489162 2C 3pz -0.533795 -0.567501 0.548666 -0.204278 -0.329011 -0.079045 2C 3px -0.238063 -0.602999 0.345967 -0.675602 -0.020282 0.151152 2C 3py 0.097603 -0.938997 0.063062 -0.537799 -0.170509 -0.216815 2C 1dz2 0.002507 -0.003173 -0.002725 -0.007585 0.004616 0.004816 2C 1dxz 0.007420 0.001879 0.004572 0.002663 -0.000600 -0.010759 2C 1dyz 0.005071 -0.005579 -0.001300 -0.000795 0.001813 0.003531 2C 1dx2y2 0.019226 -0.019431 -0.008800 -0.014902 0.004068 0.017984 2C 1dxy -0.008745 0.001291 -0.000387 -0.002937 -0.002389 0.001137 2C 2dz2 -0.390623 0.131253 0.489426 -0.133687 0.280066 0.078859 2C 2dxz 0.307758 0.211144 0.291907 0.272914 0.168441 -0.378541 2C 2dyz 0.229394 -0.119494 0.196439 -0.649990 0.629760 0.028444 2C 2dx2y2 0.489582 -0.825523 -0.258356 -0.110970 -0.167948 0.692215 2C 2dxy -0.149750 -0.005805 -0.064950 -0.063934 0.154811 0.128903 2C 1f0 0.017888 -0.024383 -0.004037 -0.005163 0.000202 0.017555 2C 1f+1 -0.003452 -0.013590 -0.003494 -0.009771 -0.003275 0.016005 2C 1f-1 -0.006896 0.012719 0.014293 -0.014217 0.023727 -0.012776 2C 1f+2 -0.003184 0.012079 0.004503 -0.004939 0.015613 -0.007046 2C 1f-2 0.001923 0.003458 0.010966 0.001730 0.001571 -0.009086 2C 1f+3 0.017111 -0.003245 0.010907 0.003346 0.001157 -0.007590 2C 1f-3 0.006584 -0.012509 0.002792 -0.025269 0.026350 0.019228 3C 1s -0.004471 0.002240 -0.003664 -0.006119 0.004790 0.002944 3C 2s -0.010249 0.007607 -0.001364 -0.017520 0.004185 0.015298 3C 3s -0.072411 -0.144264 -0.111122 0.132027 0.074879 -0.119168 3C 4s 0.875726 0.430070 -0.333764 0.035119 0.685395 -0.440909 3C 5s 2.150152 3.205186 0.959348 0.659063 4.475694 -2.684655 3C 1pz -0.036510 0.039089 0.106533 -0.020784 -0.099392 0.048501 3C 1px -0.060640 -0.071006 -0.025020 0.120256 -0.064363 0.047395 3C 1py -0.056802 0.009428 -0.104677 -0.060823 0.080814 -0.069880 3C 2pz -0.243022 0.526468 0.577031 -0.407350 -0.806986 0.450876 3C 2px 0.038239 -0.259681 0.170610 0.671996 -0.328507 0.286427 3C 2py -0.509923 -0.104252 -0.765940 0.071682 0.618663 -0.517235 3C 3pz -0.258743 0.456737 0.536188 0.193774 0.170442 0.054951 3C 3px 0.633186 -0.144263 0.367271 0.463009 0.396900 -0.955244 3C 3py -0.622006 -0.271787 -0.393170 -0.235701 -0.294913 -0.383638 3C 1dz2 -0.003737 0.001235 0.004303 0.005325 -0.006600 0.002491 3C 1dxz 0.011910 -0.003102 0.004326 -0.001168 0.006430 0.002430 3C 1dyz -0.001855 0.005058 0.001536 -0.007875 0.000985 0.002836 3C 1dx2y2 0.005033 -0.004663 -0.002888 0.008298 0.004947 -0.010173 3C 1dxy 0.008497 -0.007244 -0.002433 0.010232 0.001040 -0.000188 3C 2dz2 -0.171361 0.088176 0.245357 -0.180704 -0.043098 0.159906 3C 2dxz 0.337019 -0.080201 0.409028 -0.141625 -0.291606 0.301376 3C 2dyz -0.233511 0.345845 -0.601790 -0.579708 0.722964 -0.470757 3C 2dx2y2 -0.104306 -0.183811 -0.479037 0.028342 0.536334 -0.425767 3C 2dxy 0.317646 -0.217520 -0.344343 0.130889 0.730079 -0.156843 3C 1f0 0.013527 -0.015057 -0.021764 0.006654 0.034495 -0.013654 3C 1f+1 -0.008349 -0.005512 0.008273 0.012109 -0.016735 0.006324 3C 1f-1 -0.007662 0.003454 -0.012732 -0.000885 0.011092 -0.009915 3C 1f+2 -0.005097 -0.002621 0.004673 0.002800 -0.004764 0.006145 3C 1f-2 -0.008046 -0.013958 0.006060 0.005950 -0.009240 0.013229 3C 1f+3 0.022426 -0.019167 0.026855 0.022909 -0.028327 0.023176 3C 1f-3 0.010780 0.001313 0.009652 -0.011037 0.004508 0.006336 4C 1s -0.005248 -0.000121 0.004281 -0.005222 -0.003983 -0.004957 4C 2s -0.012700 0.000483 0.008366 -0.011588 -0.012205 -0.012251 4C 3s -0.033298 0.015398 0.181333 -0.006949 0.211037 -0.057692 4C 4s 0.744204 -0.511512 -1.883750 0.678659 -1.160719 0.987595 4C 5s 1.947232 0.745478 -1.730970 -0.171435 2.587047 1.624923 4C 1pz 0.033035 0.021970 -0.011452 -0.003523 0.021512 -0.051529 4C 1px -0.056068 -0.013780 -0.001493 -0.050505 0.039661 0.035621 4C 1py -0.030663 -0.000897 0.056383 0.076777 -0.011601 0.025649 4C 2pz 0.015209 0.437110 0.560093 -0.488083 0.450650 -0.376891 4C 2px 0.001063 -0.442850 -0.573874 0.360508 0.546037 0.547010 4C 2py -0.078774 0.135556 0.157678 0.001385 0.411478 -0.024301 4C 3pz -0.065599 -2.459040 0.575745 -1.144935 -1.632097 -0.567712 4C 3px 0.360952 -1.147544 -2.167243 1.238050 0.889244 1.826899 4C 3py -0.099578 -1.536726 0.022056 -0.022987 -0.393085 0.745655 4C 1dz2 0.001477 -0.000674 0.004832 -0.007873 0.001831 -0.006413 4C 1dxz 0.004803 -0.004427 -0.006034 0.005503 0.003140 0.001463 4C 1dyz -0.002644 -0.006709 0.002807 -0.003985 0.000487 0.005894 4C 1dx2y2 0.008561 -0.005588 -0.009482 -0.001087 -0.000467 0.006222 4C 1dxy -0.002317 -0.000374 -0.009145 0.003462 -0.002096 0.003237 4C 2dz2 -0.297810 0.134980 0.185914 0.148459 -0.209947 -0.103615 4C 2dxz 0.019276 -0.160301 -0.118148 0.275694 0.120539 0.190035 4C 2dyz 0.242291 -0.089660 -0.178070 -0.206109 0.146073 0.191689 4C 2dx2y2 0.044591 0.024638 0.034015 0.125689 0.032031 0.138366 4C 2dxy -0.056833 0.018599 -0.171952 0.081294 0.032608 0.077700 4C 1f0 -0.001205 0.004011 0.004524 0.002991 0.004480 -0.011380 4C 1f+1 -0.004665 -0.004287 0.008140 -0.001087 0.009078 -0.001806 4C 1f-1 -0.000736 0.012019 0.018984 -0.006182 0.008355 -0.013923 4C 1f+2 0.005126 0.000915 -0.006878 -0.017092 -0.009372 0.007114 4C 1f-2 -0.003828 -0.003889 -0.002278 0.000827 0.007871 0.005623 4C 1f+3 -0.009060 0.006051 0.007163 -0.008362 -0.003602 -0.003218 4C 1f-3 -0.012713 0.004076 0.018382 -0.007698 -0.008237 -0.008116 5C 1s -0.001013 0.005840 0.006783 0.004523 0.004489 0.001993 5C 2s -0.004963 0.015745 0.013245 0.009045 0.015893 0.002915 5C 3s 0.210622 -0.024487 0.262857 0.029702 -0.357386 0.204862 5C 4s -1.378687 -0.270897 -2.800671 -0.653087 2.218874 -2.160368 5C 5s -1.638603 -3.683377 -1.596744 0.427368 -4.037603 0.267240 5C 1pz 0.022696 0.027216 -0.006255 0.010714 -0.045613 -0.049152 5C 1px 0.028730 -0.019793 0.016975 0.034697 -0.030597 0.051265 5C 1py -0.047906 -0.020167 -0.011915 0.062303 0.019512 -0.022333 5C 2pz 0.383168 0.108839 0.585472 0.010643 -0.720022 0.009145 5C 2px -0.698046 -0.637187 -0.282664 0.351442 -0.461782 0.983122 5C 2py -0.279543 -0.019992 -0.652794 -0.009009 0.932766 -0.259334 5C 3pz 1.866514 0.975033 0.178615 -0.224677 1.983039 -1.632625 5C 3px -2.394429 -0.463054 -1.416058 1.017790 0.240226 3.047076 5C 3py -0.930897 -1.182062 -0.455668 -0.168163 -2.159977 1.867387 5C 1dz2 0.012339 0.007181 0.003674 -0.005785 -0.003797 0.002035 5C 1dxz 0.004737 0.000508 0.001630 0.003069 -0.001218 0.008585 5C 1dyz -0.003352 0.002785 -0.002554 -0.003478 0.000005 0.007494 5C 1dx2y2 -0.010115 -0.007495 -0.014826 -0.001532 0.006062 0.000916 5C 1dxy 0.007471 -0.000998 0.000647 -0.006123 0.004817 -0.011258 5C 2dz2 0.001540 0.204257 0.123617 -0.248925 0.136809 0.066970 5C 2dxz -0.151052 -0.134464 -0.105882 -0.013044 0.093149 0.068668 5C 2dyz 0.026458 0.222255 0.016176 -0.005611 -0.025264 0.108684 5C 2dx2y2 -0.216378 -0.098339 -0.141251 -0.077697 -0.104513 0.097792 5C 2dxy 0.298434 0.145497 0.223533 -0.069201 -0.044187 -0.238241 5C 1f0 -0.012502 -0.003897 -0.010116 0.000514 0.010253 0.003554 5C 1f+1 0.019868 0.010349 0.015298 0.000486 -0.004847 0.000177 5C 1f-1 -0.007922 -0.009123 -0.009412 0.004520 0.008544 0.003409 5C 1f+2 -0.004664 -0.005760 -0.008350 0.009561 0.014534 -0.010761 5C 1f-2 -0.000342 0.004427 -0.007455 -0.000353 0.017664 -0.026823 5C 1f+3 0.021096 0.009431 0.023926 0.000392 -0.010534 0.008768 5C 1f-3 -0.012290 -0.008473 -0.012941 0.003247 0.002847 -0.003400 6C 1s 0.001032 0.005836 -0.006806 -0.004518 0.004470 -0.002018 6C 2s 0.005013 0.015744 -0.013312 -0.009031 0.015865 -0.003016 6C 3s -0.211284 -0.025151 -0.262290 -0.029738 -0.359308 -0.201849 6C 4s 1.382868 -0.265802 2.798777 0.653172 2.239083 2.140685 6C 5s 1.641503 -3.679778 1.607525 -0.428126 -4.040122 -0.235541 6C 1pz 0.022771 -0.027127 -0.006273 0.010717 0.045119 -0.049552 6C 1px 0.028724 0.019817 0.016910 0.034631 0.031067 0.051009 6C 1py -0.048045 0.020129 -0.011901 0.062254 -0.019736 -0.022177 6C 2pz 0.385036 -0.107220 0.584781 0.010964 0.720166 0.003084 6C 2px -0.700921 0.635404 -0.284080 0.350550 0.470688 0.978771 6C 2py -0.281250 0.018525 -0.651759 -0.009249 -0.935301 -0.251400 6C 3pz 1.865887 -0.971987 0.181482 -0.224614 -1.998283 -1.615415 6C 3px -2.400275 0.455864 -1.416571 1.015785 -0.212993 3.047760 6C 3py -0.928620 1.179125 -0.459224 -0.168599 2.175444 1.848725 6C 1dz2 -0.012374 0.007162 -0.003678 0.005780 -0.003803 -0.001993 6C 1dxz -0.004731 0.000506 -0.001631 -0.003058 -0.001298 -0.008571 6C 1dyz 0.003339 0.002801 0.002549 0.003479 -0.000058 -0.007490 6C 1dx2y2 0.010136 -0.007457 0.014832 0.001535 0.006059 -0.000971 6C 1dxy -0.007488 -0.001012 -0.000652 0.006124 0.004917 0.011209 6C 2dz2 -0.002390 0.204232 -0.124078 0.248753 0.136289 -0.068146 6C 2dxz 0.151607 -0.133988 0.105935 0.013158 0.092384 -0.069727 6C 2dyz -0.026175 0.222282 -0.016596 0.005886 -0.026142 -0.107977 6C 2dx2y2 0.216871 -0.097834 0.141478 0.077671 -0.105423 -0.096981 6C 2dxy -0.298912 0.144687 -0.223848 0.069027 -0.042281 0.238377 6C 1f0 -0.012536 0.003865 -0.010115 0.000502 -0.010226 0.003634 6C 1f+1 0.019920 -0.010302 0.015305 0.000492 0.004850 0.000136 6C 1f-1 -0.007976 0.009092 -0.009417 0.004511 -0.008509 0.003488 6C 1f+2 -0.004705 0.005746 -0.008343 0.009559 -0.014620 -0.010622 6C 1f-2 -0.000317 -0.004425 -0.007429 -0.000338 -0.017903 -0.026656 6C 1f+3 0.021162 -0.009374 0.023925 0.000393 0.010620 0.008675 6C 1f-3 -0.012329 0.008441 -0.012947 0.003247 -0.002877 -0.003369 7C 1s 0.005228 -0.000126 -0.004276 0.005227 -0.003951 0.004990 7C 2s 0.012647 0.000476 -0.008352 0.011604 -0.012117 0.012349 7C 3s 0.033881 0.014922 -0.181784 0.006810 0.210603 0.056208 7C 4s -0.746995 -0.507314 1.887511 -0.678176 -1.160187 -0.980083 7C 5s -1.947888 0.748949 1.728804 0.168004 2.575738 -1.646129 7C 1pz 0.033003 -0.021910 -0.011362 -0.003475 -0.021981 -0.051363 7C 1px -0.056130 0.013692 -0.001443 -0.050542 -0.039212 0.035966 7C 1py -0.030767 0.000976 0.056371 0.076697 0.011918 0.025494 7C 2pz 0.013783 -0.435741 0.561561 -0.487499 -0.452520 -0.373509 7C 2px 0.001539 0.441293 -0.574232 0.359487 -0.540610 0.551455 7C 2py -0.079421 -0.135316 0.158338 0.001199 -0.410523 -0.021302 7C 3pz -0.066187 2.460730 0.570183 -1.145248 1.624194 -0.578186 7C 3px 0.362414 1.142455 -2.168590 1.236240 -0.870431 1.834394 7C 3py -0.098523 1.535876 0.018688 -0.024546 0.399589 0.743499 7C 1dz2 -0.001466 -0.000694 -0.004841 0.007858 0.001871 0.006389 7C 1dxz -0.004806 -0.004423 0.006035 -0.005500 0.003106 -0.001486 7C 1dyz 0.002631 -0.006706 -0.002784 0.003984 0.000433 -0.005905 7C 1dx2y2 -0.008565 -0.005568 0.009497 0.001087 -0.000489 -0.006233 7C 1dxy 0.002314 -0.000351 0.009156 -0.003468 -0.002113 -0.003228 7C 2dz2 0.298584 0.134743 -0.185976 -0.148386 -0.209108 0.105646 7C 2dxz -0.019869 -0.159910 0.118431 -0.275140 0.118694 -0.190834 7C 2dyz -0.242465 -0.089319 0.178029 0.205923 0.144841 -0.193188 7C 2dx2y2 -0.045122 0.024711 -0.033663 -0.125487 0.031044 -0.138509 7C 2dxy 0.057256 0.019019 0.171882 -0.081298 0.031917 -0.078007 7C 1f0 -0.001230 -0.003988 0.004552 0.002989 -0.004546 -0.011359 7C 1f+1 -0.004676 0.004306 0.008159 -0.001085 -0.009031 -0.001739 7C 1f-1 -0.000767 -0.011967 0.019030 -0.006170 -0.008417 -0.013873 7C 1f+2 0.005143 -0.000936 -0.006901 -0.017070 0.009371 0.007066 7C 1f-2 -0.003832 0.003876 -0.002279 0.000816 -0.007798 0.005684 7C 1f+3 -0.009089 -0.006044 0.007171 -0.008352 0.003582 -0.003245 7C 1f-3 -0.012745 -0.004044 0.018394 -0.007682 0.008202 -0.008196 8C 1s 0.004455 0.002257 0.003653 0.006116 0.004768 -0.002982 8C 2s 0.010184 0.007640 0.001342 0.017511 0.004059 -0.015324 8C 3s 0.073029 -0.144120 0.111314 -0.131962 0.075856 0.118342 8C 4s -0.873356 0.429606 0.332169 -0.035033 0.689374 0.435073 8C 5s -2.148258 3.199376 -0.968291 -0.658889 4.498620 2.648129 8C 1pz -0.036181 -0.038955 0.106490 -0.020728 0.099861 0.047625 8C 1px -0.061089 0.070915 -0.025197 0.120204 0.064871 0.046897 8C 1py -0.056913 -0.009646 -0.104558 -0.060753 -0.081482 -0.069134 8C 2pz -0.240116 -0.525936 0.577070 -0.407193 0.810710 0.443106 8C 2px 0.036425 0.260022 0.169831 0.671962 0.331743 0.284449 8C 2py -0.511406 0.102755 -0.765519 0.071974 -0.623434 -0.511428 8C 3pz -0.258479 -0.456015 0.537038 0.193982 -0.169303 0.056184 8C 3px 0.630948 0.146332 0.367318 0.463226 -0.404481 -0.951002 8C 3py -0.622183 0.270759 -0.393486 -0.235462 0.291945 -0.385683 8C 1dz2 0.003734 0.001229 -0.004298 -0.005326 -0.006623 -0.002427 8C 1dxz -0.011919 -0.003117 -0.004326 0.001171 0.006408 -0.002481 8C 1dyz 0.001821 0.005062 -0.001547 0.007874 0.000963 -0.002834 8C 1dx2y2 -0.005000 -0.004672 0.002889 -0.008294 0.005030 0.010125 8C 1dxy -0.008451 -0.007251 0.002444 -0.010224 0.001036 0.000174 8C 2dz2 0.170576 0.088141 -0.245553 0.180491 -0.044831 -0.159754 8C 2dxz -0.338021 -0.081015 -0.408560 0.141742 -0.294315 -0.298592 8C 2dyz 0.232922 0.347041 0.600424 0.579640 0.727864 0.465120 8C 2dx2y2 0.106259 -0.183097 0.478688 -0.028321 0.539925 0.420812 8C 2dxy -0.316062 -0.217110 0.343921 -0.130661 0.731342 0.150030 8C 1f0 0.013420 0.015032 -0.021750 0.006645 -0.034611 -0.013333 8C 1f+1 -0.008364 0.005521 0.008247 0.012113 0.016808 0.006197 8C 1f-1 -0.007676 -0.003478 -0.012714 -0.000882 -0.011185 -0.009817 8C 1f+2 -0.005071 0.002619 0.004661 0.002803 0.004821 0.006113 8C 1f-2 -0.008050 0.013950 0.006027 0.005947 0.009367 0.013163 8C 1f+3 0.022408 0.019230 0.026788 0.022899 0.028558 0.022949 8C 1f-3 0.010831 -0.001297 0.009657 -0.011038 -0.004455 0.006369 9C 1s -0.002308 0.004125 0.001631 -0.004049 -0.002533 0.000602 9C 2s -0.004861 0.014663 -0.000947 -0.009003 -0.001008 0.006015 9C 3s -0.012927 -0.072843 0.107288 0.044410 0.001099 -0.117799 9C 4s 0.373959 -0.138744 -0.161116 -0.593829 -0.930690 0.521564 9C 5s 0.849057 -3.033949 -1.165010 1.640175 -2.508720 -0.083623 9C 1pz -0.065780 -0.078626 0.097410 -0.018893 -0.058531 -0.077474 9C 1px -0.023851 0.048758 -0.045730 -0.027009 -0.056948 0.096562 9C 1py 0.080376 0.096780 -0.021827 -0.125462 -0.079148 0.081503 9C 2pz -0.456691 -0.903331 0.653710 0.260911 -0.327863 -0.925320 9C 2px -0.530173 0.163101 -0.086861 -0.435983 -0.164964 0.519977 9C 2py 0.616368 0.653777 0.116582 -0.642364 -0.511307 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0.006292 -0.002910 0.002350 0.003308 -0.000445 -0.002490 2C 1dx2y2 0.014901 -0.004678 0.015243 0.002287 -0.011845 -0.003839 2C 1dxy -0.000404 0.010408 0.001767 -0.002497 0.003088 0.013240 2C 2dz2 0.340808 -0.375772 -0.421156 0.024162 0.758307 0.348732 2C 2dxz -0.065305 -0.318726 -0.354085 -0.191338 0.010540 -0.543037 2C 2dyz 0.964801 -0.493272 -0.305545 0.689424 0.556766 -0.249722 2C 2dx2y2 0.157277 -0.180518 0.543139 -0.285863 -0.458834 0.054903 2C 2dxy -0.007743 0.166618 -0.220202 -0.168404 0.319666 0.337744 2C 1f0 0.012997 -0.011523 0.010757 -0.003606 -0.009077 -0.006474 2C 1f+1 0.008264 0.006911 0.009811 -0.001171 0.002483 0.013524 2C 1f-1 0.023441 -0.009626 -0.026874 0.023480 0.033973 -0.005840 2C 1f+2 0.009091 -0.014734 -0.014757 0.008695 0.010570 -0.007967 2C 1f-2 0.001992 -0.004827 -0.004313 0.002022 0.002586 -0.010274 2C 1f+3 0.007216 -0.017046 0.002725 0.001273 -0.010640 -0.024379 2C 1f-3 0.035829 -0.021204 -0.011915 0.015930 0.027828 0.007520 3C 1s -0.002075 -0.000041 0.000538 -0.003302 -0.000567 -0.000572 3C 2s -0.003150 0.003402 -0.003312 -0.007248 -0.005489 -0.004907 3C 3s -0.013781 -0.113893 0.098495 -0.002791 0.056235 0.049496 3C 4s -0.014763 -0.067671 0.303180 0.489739 0.124643 0.325672 3C 5s -2.526704 -0.011467 2.238742 -1.710271 2.496789 1.148310 3C 1pz 0.022044 0.028334 -0.004694 -0.000337 -0.081037 -0.103563 3C 1px 0.006244 -0.038893 0.004758 0.105387 -0.029994 -0.028616 3C 1py 0.001041 -0.045652 0.096916 0.006031 -0.057484 -0.052369 3C 2pz -0.001445 0.645831 -0.415497 0.189264 -0.393614 -0.565895 3C 2px 0.313896 -0.229926 0.381950 1.054237 -0.465637 -0.228792 3C 2py -0.043824 -0.211448 0.696253 0.143598 -0.017595 -0.112557 3C 3pz -0.085000 -0.295489 0.108732 -0.255924 -0.218605 -0.365850 3C 3px 0.130111 -0.072187 0.757833 0.147050 -0.006921 0.076181 3C 3py 0.062399 -0.532062 0.413829 0.210858 -0.790930 -0.611533 3C 1dz2 -0.001408 0.005204 -0.004043 0.001475 0.000509 -0.001243 3C 1dxz -0.001583 -0.000565 -0.008741 -0.013242 0.013059 0.016275 3C 1dyz -0.003071 0.004313 -0.005201 -0.008424 0.003059 -0.001083 3C 1dx2y2 -0.001936 -0.002612 0.003442 0.001570 0.006861 0.008627 3C 1dxy -0.000538 -0.006751 -0.003576 -0.001028 0.008718 0.011309 3C 2dz2 0.092096 -0.348952 0.126075 -0.112777 -0.442515 -0.377416 3C 2dxz 0.058291 -0.005017 -0.573177 -0.503024 0.171895 0.225481 3C 2dyz -0.416966 0.122122 0.103496 -0.620250 0.356894 0.146097 3C 2dx2y2 -0.105001 -0.532081 0.320733 -0.257245 0.048521 0.091844 3C 2dxy -0.047001 -0.493976 0.281909 -0.107826 0.286692 0.474690 3C 1f0 -0.002842 -0.027013 0.011154 -0.013938 0.016018 0.025214 3C 1f+1 0.009456 -0.003802 0.006292 0.019386 -0.018529 -0.014612 3C 1f-1 -0.004818 0.000628 0.012567 0.005453 -0.000282 -0.003192 3C 1f+2 0.001850 0.001324 0.002933 0.006522 -0.005519 -0.003831 3C 1f-2 0.003954 -0.006689 -0.003566 -0.003779 -0.002954 -0.001270 3C 1f+3 0.014849 -0.004247 -0.018209 0.014495 0.000703 0.011261 3C 1f-3 -0.001397 -0.003760 -0.012616 -0.022026 0.007463 0.010963 4C 1s -0.005189 -0.008067 0.001945 -0.002311 -0.005797 -0.003605 4C 2s -0.017353 -0.019150 0.007669 -0.007655 -0.019445 -0.009735 4C 3s 0.260546 -0.064305 -0.216736 0.214609 0.425545 0.001672 4C 4s -1.539237 1.733103 1.547596 -1.338646 -2.745049 0.252354 4C 5s 4.595507 1.195274 -2.603000 0.763472 2.497601 0.869394 4C 1pz 0.033479 0.059574 -0.014345 0.021158 0.048969 0.003165 4C 1px 0.002158 -0.005276 -0.013970 0.074104 0.050993 -0.049178 4C 1py -0.007834 -0.017266 -0.035506 0.003049 0.034119 0.000366 4C 2pz 0.851630 -0.002192 -0.466738 0.313316 0.766344 0.165796 4C 2px -0.247651 -0.558101 -0.538336 0.582342 0.433923 -0.736458 4C 2py 0.280327 -0.215053 -0.525322 0.324885 0.652117 -0.148875 4C 3pz -1.451568 1.283121 2.335135 -0.984957 -1.923814 0.452241 4C 3px -0.473884 -2.542817 -0.960249 2.269095 1.159635 -2.004229 4C 3py -1.341840 -0.488400 0.498012 -0.504392 -0.059061 0.174399 4C 1dz2 0.010311 0.002699 0.002884 0.011747 0.000135 -0.001763 4C 1dxz -0.000322 -0.008664 -0.005118 0.009287 0.010021 -0.005107 4C 1dyz 0.001730 -0.003232 -0.002627 -0.007535 0.002252 0.004311 4C 1dx2y2 0.000994 0.002429 0.003023 -0.000058 -0.011846 -0.000559 4C 1dxy 0.001986 -0.002103 0.003789 0.005656 -0.007425 -0.002460 4C 2dz2 -0.087644 0.014638 0.066174 -0.244332 -0.179271 0.190824 4C 2dxz -0.324870 -0.234596 -0.174942 -0.164740 0.162410 -0.093524 4C 2dyz 0.136174 -0.030584 0.031880 -0.087827 -0.105659 0.091671 4C 2dx2y2 -0.020641 0.051956 -0.226695 -0.343479 0.324539 0.315721 4C 2dxy 0.166908 -0.067545 -0.023560 0.291042 -0.129959 -0.308637 4C 1f0 0.002758 -0.002091 -0.006321 0.010393 0.006840 -0.008414 4C 1f+1 0.003899 -0.008602 -0.003088 0.015067 0.019643 -0.003005 4C 1f-1 0.018805 -0.000344 -0.012142 0.011494 0.030022 0.001205 4C 1f+2 0.005554 0.010910 0.017023 -0.013617 -0.022412 0.015977 4C 1f-2 0.001614 -0.004559 -0.009080 0.011588 0.012266 -0.008232 4C 1f+3 0.007731 0.006108 0.001003 0.004081 0.003837 0.011443 4C 1f-3 0.004127 0.003868 0.006024 -0.000491 0.004870 0.010125 5C 1s 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2dyz 0.254580 -0.251613 0.145191 0.517352 -0.103296 0.363534 2C 2dx2y2 0.242100 0.640044 0.518319 0.889374 -0.274637 0.241418 2C 2dxy 0.010205 -0.051862 -0.479564 -0.410464 0.229153 0.041805 2C 1f0 0.006568 0.013962 0.021303 0.042590 -0.016661 0.015979 2C 1f+1 0.015078 0.018035 -0.006923 0.013096 0.007191 0.006226 2C 1f-1 0.000451 -0.024008 -0.011259 0.000372 0.001109 0.013612 2C 1f+2 -0.007268 -0.011635 -0.003610 -0.008538 0.003933 -0.007875 2C 1f-2 -0.005698 -0.008164 0.003470 0.013929 0.000760 -0.000779 2C 1f+3 -0.009085 -0.007053 0.030118 0.040432 -0.017422 0.004413 2C 1f-3 0.011916 0.006235 -0.006682 0.012144 0.001291 0.015992 3C 1s 0.009619 -0.001363 0.001841 0.004764 0.001077 0.001228 3C 2s 0.028465 -0.011173 0.003840 0.009861 0.001310 0.004137 3C 3s -0.158779 0.236770 -0.035880 0.071550 0.076952 -0.060752 3C 4s -0.711134 -0.054314 0.060202 -0.911076 -0.514776 0.128016 3C 5s -0.239417 1.802608 1.450302 2.355787 -0.417621 2.570099 3C 1pz 0.062542 -0.082701 -0.092386 -0.003254 0.046900 0.089352 3C 1px -0.081559 0.020456 -0.073877 -0.061933 0.007108 0.035938 3C 1py 0.037742 0.029794 -0.087498 0.012937 0.062315 0.067270 3C 2pz 0.491173 -0.928901 -0.281711 -0.053402 0.210908 0.520680 3C 2px -1.043420 0.350939 -0.810405 -0.648507 0.190637 0.507819 3C 2py -0.243125 0.713614 -0.459417 0.607184 0.600637 0.774687 3C 3pz 0.328282 -0.139162 -0.207431 0.066152 -0.132585 0.457557 3C 3px -1.128866 0.122721 -0.210754 0.161038 0.281035 -0.165825 3C 3py 0.198511 -0.184685 -0.665565 -0.282446 0.361137 -0.396945 3C 1dz2 0.002155 -0.006926 0.005085 0.001831 -0.002602 0.005100 3C 1dxz 0.005360 -0.000076 0.022670 0.002413 -0.013322 -0.028795 3C 1dyz 0.012761 -0.006882 0.005310 0.009128 0.001069 0.000249 3C 1dx2y2 -0.012937 0.008167 0.006384 -0.001866 -0.002858 -0.012213 3C 1dxy -0.008992 0.007604 0.010046 -0.013263 -0.016558 -0.015154 3C 2dz2 0.301385 -0.102688 -0.362846 -0.146579 0.065855 -0.045118 3C 2dxz 0.415567 -0.416685 0.531623 -0.247264 -0.602253 -0.921393 3C 2dyz 0.693932 0.010721 0.420400 0.669627 0.095555 0.105556 3C 2dx2y2 -0.006490 0.306952 -0.013371 -0.034071 -0.107095 -0.378978 3C 2dxy -0.357058 0.752163 0.234615 -0.132072 -0.249225 -0.561491 3C 1f0 -0.014287 0.032427 0.015588 -0.007083 -0.019199 -0.041677 3C 1f+1 -0.014929 -0.000479 -0.023506 -0.011873 0.010550 0.012102 3C 1f-1 -0.002097 0.007573 -0.005469 0.011049 0.010015 0.023095 3C 1f+2 -0.004149 0.006477 -0.011325 0.004623 0.005854 0.012569 3C 1f-2 0.000906 0.004750 0.000879 0.005453 0.003436 -0.016135 3C 1f+3 -0.022080 -0.002054 0.005140 -0.030908 -0.024649 -0.028953 3C 1f-3 0.018005 -0.004167 0.016502 -0.003431 -0.022835 -0.028100 4C 1s 0.002350 -0.006407 0.000845 -0.002962 -0.001141 -0.005733 4C 2s 0.005290 -0.015481 0.004147 -0.010245 -0.001622 -0.017749 4C 3s 0.018560 -0.103931 -0.118816 0.254577 -0.059109 0.303406 4C 4s -0.153092 1.401396 0.737862 -1.118422 0.433206 -1.227452 4C 5s -0.579429 1.199638 -1.046730 0.928685 0.624225 1.789805 4C 1pz 0.017551 -0.057665 0.005405 0.011486 -0.030102 0.080893 4C 1px 0.015369 0.055252 -0.022619 0.047265 0.158839 -0.068515 4C 1py -0.025785 0.035013 -0.035954 0.093232 0.012503 0.005933 4C 2pz 0.140999 -0.340033 -0.129539 0.380710 0.068469 0.463031 4C 2px -0.419293 -0.014391 -0.124183 0.018555 0.076072 0.053973 4C 2py -0.158855 -0.164996 -0.306738 0.194993 0.140775 0.318547 4C 3pz 1.299830 0.422830 0.211674 -0.645147 -0.339407 -0.752512 4C 3px -0.794692 -0.054866 0.271452 0.557593 0.801240 -0.287963 4C 3py 0.171106 0.370859 -0.058453 0.084115 0.059713 -0.111530 4C 1dz2 0.003853 -0.002178 0.001327 0.004511 0.000635 -0.000954 4C 1dxz 0.000499 -0.006927 -0.001827 -0.003087 -0.006956 0.008421 4C 1dyz 0.003130 0.002671 -0.004679 0.002623 -0.000195 0.004768 4C 1dx2y2 -0.001500 0.004796 0.004791 -0.007989 0.004894 -0.004475 4C 1dxy -0.005654 0.000937 0.004056 -0.001140 -0.005707 -0.002188 4C 2dz2 -0.085328 0.219129 -0.027408 0.063989 -0.125081 -0.117637 4C 2dxz -0.225001 -0.012810 -0.280775 -0.130135 0.267253 -0.067531 4C 2dyz -0.031462 0.097136 0.064457 -0.487022 0.125102 -0.200839 4C 2dx2y2 -0.120199 0.193647 -0.404020 -0.087208 0.201388 0.225304 4C 2dxy -0.103170 0.014829 0.226928 0.398570 -0.087485 -0.205818 4C 1f0 0.000101 -0.014687 0.006414 0.009238 -0.006483 0.005848 4C 1f+1 0.001701 -0.005124 -0.004391 0.007566 -0.002645 0.016985 4C 1f-1 0.003214 -0.013076 -0.005139 0.019255 -0.000153 0.022324 4C 1f+2 0.008484 0.018300 0.009271 -0.015525 0.004612 -0.012531 4C 1f-2 -0.000984 0.001315 -0.005355 0.007865 0.002752 0.004259 4C 1f+3 0.009287 0.007078 -0.000769 -0.001166 0.002065 0.001981 4C 1f-3 0.012915 -0.000195 -0.005440 0.009328 -0.003571 0.009864 5C 1s 0.000971 -0.001948 0.000464 0.006091 -0.002383 0.004441 5C 2s 0.005048 -0.003168 0.002304 0.019386 -0.004719 0.012214 5C 3s -0.083926 -0.213031 -0.082187 -0.374495 -0.103732 -0.074471 5C 4s 0.341243 1.627786 0.553198 1.563336 0.814359 0.115987 5C 5s -1.402767 -0.430108 -1.193654 -1.957489 0.850435 -1.891955 5C 1pz -0.046676 -0.054324 0.040575 -0.007834 0.060073 0.005700 5C 1px 0.010664 0.036859 -0.051245 -0.130362 -0.111058 0.104368 5C 1py -0.005784 0.038544 0.019379 0.057568 0.037947 0.058409 5C 2pz -0.361806 -0.460768 0.100406 -0.292413 -0.095150 -0.022007 5C 2px 0.533237 -0.218043 -0.231967 -0.361369 -0.050803 -0.087812 5C 2py 0.249145 0.575358 0.139752 0.489177 0.067477 0.068832 5C 3pz -1.276303 0.882972 0.963654 1.068411 0.202913 0.520512 5C 3px 1.365200 0.005176 0.243444 -0.454401 -0.181435 0.781526 5C 3py 0.699203 -0.542538 -0.460553 -0.839922 -0.168490 -0.550593 5C 1dz2 -0.001286 -0.000704 0.003337 0.000144 -0.006010 0.003242 5C 1dxz -0.002076 -0.004713 -0.000677 -0.003127 0.003906 0.001549 5C 1dyz 0.007415 -0.004966 0.002255 0.000922 0.001609 -0.004665 5C 1dx2y2 0.003251 0.006574 0.005862 0.011204 0.006851 -0.000127 5C 1dxy 0.001011 0.002347 -0.001600 0.000787 -0.000283 0.008163 5C 2dz2 0.103551 0.046556 -0.098809 -0.055816 -0.164788 -0.347755 5C 2dxz 0.334125 -0.028825 -0.390982 -0.004091 0.273857 0.307662 5C 2dyz 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0.012567 3C 3pz 0.145916 0.103479 0.064604 -0.257434 0.989497 0.222618 3C 3px 0.288439 -0.434140 0.230642 -1.126413 0.302628 -0.581466 3C 3py 0.079024 0.464161 -0.497760 0.393323 -1.232701 -0.410226 3C 1dz2 0.000271 -0.010413 -0.006534 0.005274 0.002845 -0.000640 3C 1dxz 0.014650 0.015198 -0.008427 -0.006458 -0.010194 -0.014244 3C 1dyz -0.002895 -0.004073 0.009980 -0.014347 -0.010887 -0.016684 3C 1dx2y2 0.008781 0.000735 -0.009155 0.001494 0.003824 0.001474 3C 1dxy 0.018255 0.016410 -0.008020 0.002775 0.019315 0.016033 3C 2dz2 0.128551 0.403568 -0.011745 -0.053120 0.054760 0.023090 3C 2dxz 0.713807 0.640232 0.139981 -0.659002 -0.179395 -0.379663 3C 2dyz -0.636121 -0.095619 -0.240036 0.227040 -0.874244 -0.710560 3C 2dx2y2 0.141292 0.538930 -0.234459 0.014405 -0.224129 -0.180411 3C 2dxy 0.235829 0.844305 -0.481362 0.487051 0.359645 0.467460 3C 1f0 0.018826 0.048451 -0.024461 0.014212 0.007043 0.011812 3C 1f+1 0.002849 -0.006386 0.007328 -0.001012 0.014791 0.013006 3C 1f-1 -0.019419 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0.376920 -0.081862 4C 3pz 2.284410 0.750327 0.444476 -0.529830 2.377777 0.439716 4C 3px -0.000216 0.018733 0.216113 0.207538 0.470288 0.295315 4C 3py 0.345688 0.840839 1.001304 -0.776807 1.470742 0.297840 4C 1dz2 0.000129 -0.007258 -0.014914 -0.005098 -0.002603 0.003783 4C 1dxz 0.006653 -0.003888 -0.013743 -0.005425 -0.008746 -0.004564 4C 1dyz -0.006584 -0.002621 -0.003434 -0.002360 0.000951 0.001160 4C 1dx2y2 -0.001807 0.002605 0.015085 0.008970 0.005265 0.002640 4C 1dxy -0.000940 0.002544 0.008059 0.002838 -0.000069 0.000375 4C 2dz2 -0.363010 0.644109 0.387688 0.197472 -0.167186 -0.045912 4C 2dxz -0.059329 0.101692 0.067472 -0.004947 -0.207816 -0.171851 4C 2dyz 0.206165 0.252395 0.708399 0.871153 -0.280936 0.089876 4C 2dx2y2 -0.175030 0.103955 -0.221783 -0.130341 0.032386 0.055015 4C 2dxy -0.199734 0.241798 0.328292 0.156257 -0.093720 0.007379 4C 1f0 0.005367 -0.013530 -0.013561 -0.007071 0.001278 -0.003391 4C 1f+1 0.001002 -0.017673 -0.032492 -0.015970 0.005593 -0.000274 4C 1f-1 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0.854038 -0.288197 6C 3pz 1.183567 0.901997 0.004779 0.779508 -2.073195 0.206913 6C 3px 0.534724 0.314693 -0.016442 -0.101974 -1.256137 0.091452 6C 3py -0.726988 -0.233162 0.970139 -0.995786 2.685779 0.110224 6C 1dz2 -0.001740 -0.006331 -0.010032 -0.003728 -0.004328 -0.004895 6C 1dxz 0.000542 -0.005891 -0.010232 -0.006988 -0.006515 -0.001613 6C 1dyz -0.002229 -0.000380 0.000703 -0.005564 -0.006198 0.006468 6C 1dx2y2 -0.003806 0.003076 0.008853 0.005895 0.002023 0.004768 6C 1dxy -0.004400 0.001200 0.006330 0.005184 0.004198 0.002109 6C 2dz2 0.205370 0.515661 -0.216212 -0.238882 0.065717 -0.038626 6C 2dxz -0.193838 0.020603 0.029316 0.047901 -0.346181 0.330049 6C 2dyz 0.383740 -0.404347 -0.491787 -0.569371 0.408844 -0.157301 6C 2dx2y2 0.214019 0.246029 -0.221660 -0.195151 0.152435 -0.122502 6C 2dxy 0.115559 -0.176817 -0.226681 -0.308204 0.260184 -0.185733 6C 1f0 0.008349 0.000625 -0.001559 -0.010030 0.008811 -0.006328 6C 1f+1 -0.006283 0.014980 0.010866 0.007827 -0.003777 0.010006 6C 1f-1 0.006272 -0.011688 -0.002515 -0.006765 0.005585 -0.003626 6C 1f+2 0.010706 -0.011268 -0.016280 -0.017914 0.001873 -0.001932 6C 1f-2 0.015503 -0.013683 -0.026443 -0.020953 0.006177 -0.004189 6C 1f+3 -0.011673 0.003081 0.024005 0.018523 -0.013841 0.015506 6C 1f-3 0.002889 0.003093 -0.023244 -0.017062 -0.001834 -0.000026 7C 1s 0.002131 -0.011166 0.003650 -0.011427 -0.001381 0.002228 7C 2s 0.005774 -0.026416 0.002094 -0.025649 -0.003287 0.005523 7C 3s -0.035985 -0.119706 0.570998 -0.254307 0.063101 0.033489 7C 4s 0.169152 1.630583 -3.520045 2.143562 0.311639 -0.343718 7C 5s -1.345228 1.045020 -2.131245 2.786817 -2.223848 -0.482879 7C 1pz -0.067896 0.050979 -0.130429 0.066597 -0.052321 -0.005863 7C 1px 0.034754 0.048952 -0.022882 -0.022137 -0.075927 0.027932 7C 1py 0.059928 -0.011461 -0.050535 0.097078 -0.039984 -0.003897 7C 2pz -0.006881 0.635499 -0.541838 0.979820 -0.718163 0.138616 7C 2px 0.013395 0.197022 0.008563 0.070199 0.014631 -0.301014 7C 2py 0.097027 0.315998 -0.409383 0.623621 -0.376994 -0.081643 7C 3pz -2.287292 -0.730075 0.473613 0.529107 -2.374770 0.441118 7C 3px -0.000668 -0.009221 0.215892 -0.208681 -0.469268 0.294453 7C 3py -0.345389 -0.796233 1.036045 0.774407 -1.468295 0.299017 7C 1dz2 0.000129 -0.006605 0.015182 -0.005151 -0.002614 -0.003746 7C 1dxz 0.006639 -0.003301 0.013867 -0.005466 -0.008733 0.004564 7C 1dyz -0.006604 -0.002472 0.003536 -0.002378 0.000935 -0.001159 7C 1dx2y2 -0.001781 0.001949 -0.015140 0.009032 0.005279 -0.002667 7C 1dxy -0.000938 0.002200 -0.008153 0.002858 -0.000065 -0.000376 7C 2dz2 -0.362945 0.626791 -0.414328 0.198570 -0.166584 0.045517 7C 2dxz -0.059029 0.098798 -0.071904 -0.004156 -0.206831 0.172248 7C 2dyz 0.207523 0.221420 -0.715681 0.873424 -0.280676 -0.089861 7C 2dx2y2 -0.175313 0.113012 0.216888 -0.130806 0.031950 -0.054758 7C 2dxy -0.199717 0.227749 -0.338002 0.157047 -0.093406 -0.007890 7C 1f0 -0.005336 0.012928 -0.014101 0.007127 -0.001282 -0.003367 7C 1f+1 -0.000937 0.016258 -0.033157 0.016089 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-0.009763 -0.003991 35O 3s 0.026872 -0.040971 -0.008073 -0.006774 -0.120929 0.064501 35O 4s -0.103351 0.361431 -0.806459 0.155498 1.048936 -0.376449 35O 5s 0.211532 -1.391060 3.284317 -1.107582 -3.109414 1.407525 35O 1pz -0.002502 0.001618 0.025329 -0.011759 -0.035960 0.014493 35O 1px 0.021918 -0.016713 0.041534 -0.024613 -0.029888 -0.009356 35O 1py 0.031508 0.028479 0.022161 0.009624 -0.001941 0.016598 35O 2pz -0.029838 -0.003187 0.038791 -0.041267 -0.213498 0.075845 35O 2px 0.022745 -0.028788 0.205367 -0.115343 -0.049968 0.015017 35O 2py 0.077086 -0.026580 0.103329 0.012724 -0.079308 0.064883 35O 3pz 0.454740 0.295434 -0.549797 0.240193 1.405545 -0.740820 35O 3px 0.039359 -0.243441 0.705379 -0.200370 -0.111688 -0.414804 35O 3py -0.252086 0.243118 -0.275998 -0.110749 0.775615 -0.607593 35O 1dz2 -0.001693 0.001896 -0.001080 -0.001860 -0.001395 -0.003447 35O 1dxz -0.001769 -0.001035 0.002140 -0.003269 0.002506 -0.004147 35O 1dyz 0.000053 0.001537 -0.000235 0.005330 0.004988 -0.003992 35O 1dx2y2 -0.001599 0.000672 -0.009584 0.001054 -0.000450 0.001419 35O 1dxy -0.001242 0.002011 -0.000509 0.000437 0.002606 -0.001258 35O 2dz2 -0.042110 0.021075 -0.020783 0.028934 0.022310 0.021766 35O 2dxz -0.011874 -0.018728 0.037071 -0.041208 0.017690 -0.024364 35O 2dyz 0.004341 0.025339 -0.003203 0.028173 0.037775 -0.028941 35O 2dx2y2 -0.020963 -0.014162 0.033563 -0.000227 0.001286 -0.005348 35O 2dxy -0.022628 0.016042 0.085413 -0.006110 0.039710 -0.011435 35O 1f0 0.001856 -0.000683 0.000473 0.000130 -0.000647 -0.001566 35O 1f+1 -0.001959 0.002328 -0.007764 0.002243 -0.002874 0.000824 35O 1f-1 -0.001219 0.000917 -0.004617 -0.000080 -0.001950 0.000587 35O 1f+2 -0.000147 0.001248 0.000401 -0.001402 0.002199 0.000443 35O 1f-2 0.000848 -0.000269 -0.002311 0.002212 -0.001165 0.000551 35O 1f+3 0.001659 -0.000841 -0.005081 0.002627 -0.000119 0.000348 35O 1f-3 0.001387 0.000606 -0.006574 0.002778 -0.001409 0.001849 276 277 278 279 280 281 1.13869 1.13903 1.14749 1.17335 1.18705 1.23075 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0.017040 0Cr 3dxy 0.881333 -0.024950 -0.580705 -0.601334 -0.157674 -0.736174 0Cr 4pz 0.537808 0.580123 1.288109 -0.174766 2.270925 -0.096082 0Cr 4px -0.306100 -0.423581 0.379274 0.143977 -0.611327 -0.213726 0Cr 4py 0.836437 2.810851 0.546201 -0.585208 -0.841961 1.714800 0Cr 4dz2 -0.100554 0.110910 0.135370 -0.104162 -0.028386 0.072230 0Cr 4dxz -0.123863 -0.006932 0.005355 0.052427 -0.023418 0.063370 0Cr 4dyz -0.202270 0.135507 -0.024706 -0.166629 -0.370080 0.219786 0Cr 4dx2y2 -0.101994 -0.111112 -0.024383 0.085325 -0.173663 0.047667 0Cr 4dxy -0.085953 -0.240442 -0.073124 0.013687 -0.161266 -0.148310 0Cr 1f0 -0.005873 0.001211 0.000844 -0.001421 0.009644 -0.011731 0Cr 1f+1 -0.001628 0.000810 0.000483 -0.008281 -0.014071 -0.001892 0Cr 1f-1 -0.009803 0.006332 0.002233 0.005508 -0.004397 -0.014733 0Cr 1f+2 -0.001233 0.000610 -0.002231 -0.000843 0.011800 -0.002883 0Cr 1f-2 0.001524 0.002025 0.003127 -0.014449 0.000040 -0.019458 0Cr 1f+3 0.001032 0.000231 0.000335 0.002245 -0.014455 0.012173 0Cr 1f-3 -0.007324 0.004314 -0.000360 0.006310 0.001873 -0.007549 1Cr 1s 0.000527 0.002520 -0.011215 -0.000467 -0.000226 0.000436 1Cr 2s -0.001495 -0.011595 0.045591 0.001855 -0.001274 -0.000033 1Cr 3s 0.004915 0.016082 -0.081945 -0.003561 -0.005484 0.006193 1Cr 4s 0.012716 0.150290 -0.567161 -0.028959 0.018869 -0.005149 1Cr 5s -0.302933 -1.201414 5.154922 0.171928 -0.310028 0.018136 1Cr 6s 0.113490 0.135911 -0.778511 -0.008759 0.053187 0.018221 1Cr 1pz -0.009701 -0.011927 -0.002265 -0.011734 -0.031316 -0.011531 1Cr 1px -0.002497 0.014388 -0.027475 -0.008868 -0.014980 -0.001381 1Cr 1py 0.000274 -0.023216 -0.010619 0.011557 0.006155 0.006328 1Cr 2pz 0.036297 0.045824 0.009988 0.046150 0.116282 0.045406 1Cr 2px 0.007620 -0.053457 0.100391 0.033737 0.052239 0.004668 1Cr 2py 0.003485 0.088575 0.040157 -0.045899 -0.023734 -0.016797 1Cr 3pz -0.064291 -0.055780 0.008354 -0.083325 -0.213909 -0.069515 1Cr 3px 0.011678 0.045764 -0.085103 -0.042199 -0.025117 0.008105 1Cr 3py -0.069281 -0.046074 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0.000369 -0.006311 0.001877 -0.007101 2C 1s 0.000442 0.002253 -0.000733 -0.000856 -0.001028 0.006750 2C 2s -0.000557 0.006837 -0.002403 -0.015058 0.004723 0.017322 2C 3s -0.006499 -0.023194 0.097588 0.611293 -0.339756 -0.042947 2C 4s 0.224710 -0.330802 -0.441939 -3.157604 1.693164 -0.250456 2C 5s 1.110910 -2.194534 2.824332 -0.048297 -2.354277 0.338715 2C 1pz -0.014212 -0.016573 0.043139 -0.084411 0.022034 0.019544 2C 1px 0.001946 -0.022966 -0.009864 0.003248 0.019328 -0.028047 2C 1py -0.026708 0.025844 0.004419 -0.055639 0.067868 -0.103983 2C 2pz -0.371999 0.096187 0.064506 -1.662093 0.979156 -0.138606 2C 2px 0.988593 -0.974332 -0.598847 -0.236841 -0.156720 -0.600914 2C 2py 0.171475 0.197390 -0.288765 -0.899358 0.565288 0.023527 2C 3pz 0.488105 -0.696385 0.481083 -0.759907 -0.082399 0.213459 2C 3px -0.770912 0.514278 0.532480 -0.505299 0.441113 -0.304867 2C 3py -0.351874 -0.242598 0.416894 -0.878094 0.112776 -0.548969 2C 1dz2 0.015700 -0.007873 -0.006679 0.007419 0.002791 -0.004097 2C 1dxz -0.021309 0.024001 0.017177 0.000292 0.011718 0.016908 2C 1dyz -0.002047 0.004472 -0.008152 0.008990 -0.009909 0.005436 2C 1dx2y2 0.007216 0.008420 -0.006215 0.006633 0.008679 -0.003107 2C 1dxy 0.004224 -0.005326 -0.001610 0.003712 -0.000995 -0.003039 2C 2dz2 0.347906 -0.229636 -0.228326 -0.551335 0.126271 -0.018813 2C 2dxz -0.828023 0.810907 0.398812 -0.274545 0.392261 0.456772 2C 2dyz -0.016738 0.046012 -0.221748 -0.768435 0.547275 -0.309655 2C 2dx2y2 0.041395 0.273410 -0.132687 0.333276 -0.213327 0.193190 2C 2dxy -0.086114 -0.034048 -0.018211 -0.115738 0.184885 -0.185518 2C 1f0 -0.003267 0.015898 -0.005289 -0.004091 0.001205 0.007186 2C 1f+1 0.016154 -0.012468 -0.014524 -0.007750 0.003758 -0.010021 2C 1f-1 -0.000748 -0.002185 -0.002975 -0.042761 0.029870 -0.008371 2C 1f+2 -0.010342 0.004950 0.011547 0.018364 -0.007939 0.005000 2C 1f-2 -0.005695 0.003773 0.003346 -0.016175 0.011910 0.008072 2C 1f+3 -0.020232 0.026996 0.008857 -0.006603 0.009283 0.020975 2C 1f-3 0.005241 -0.002523 -0.007213 -0.005985 0.003441 -0.012596 3C 1s 0.000596 -0.003985 0.000919 0.002606 -0.000647 -0.013869 3C 2s 0.006526 -0.009111 -0.000248 0.018901 0.007741 -0.037117 3C 3s -0.228617 -0.069507 0.143911 -0.618050 -0.464845 0.155592 3C 4s 0.334770 1.217984 -1.077144 2.865545 2.346296 0.649691 3C 5s -1.568529 1.467307 4.284061 0.811587 -2.834355 2.482505 3C 1pz 0.048283 0.013372 0.046971 0.081766 0.028049 0.013028 3C 1px 0.030686 0.033449 -0.026608 0.019123 0.014442 0.115653 3C 1py -0.040093 0.004474 0.006003 -0.071000 -0.066600 -0.044921 3C 2pz 0.832998 0.038102 0.002092 1.239177 0.844950 0.056941 3C 2px -0.777617 1.138783 -0.517731 0.395178 0.490711 0.856662 3C 2py -0.720343 0.086224 0.632669 -1.118139 -1.069933 -0.076604 3C 3pz -0.375485 0.425557 0.437239 0.552057 0.094719 0.104931 3C 3px 1.031593 -0.394014 0.294025 0.958186 0.152453 0.891759 3C 3py 0.144922 -0.644114 -0.408201 -0.925405 -0.167477 -0.615474 3C 1dz2 -0.004418 0.002172 0.004361 0.001217 0.007410 -0.005443 3C 1dxz 0.010061 -0.018320 -0.002618 -0.002147 -0.000508 -0.020929 3C 1dyz 0.021096 -0.013334 0.011324 0.017274 0.004068 -0.005108 3C 1dx2y2 -0.002142 -0.002558 -0.002874 -0.003430 0.007479 0.000671 3C 1dxy -0.013578 0.008761 -0.012567 -0.008685 0.003895 0.018261 3C 2dz2 -0.090409 -0.031647 -0.006119 -0.018992 -0.069623 -0.097490 3C 2dxz 0.598126 -0.526384 -0.300737 0.293194 0.248919 -0.242947 3C 2dyz 0.210111 -0.602404 0.615837 -0.450722 -0.627108 -0.630434 3C 2dx2y2 -0.005490 -0.280955 -0.035505 -0.417460 -0.366887 -0.041985 3C 2dxy -0.767223 0.162236 -0.206586 -0.724062 -0.437237 0.096176 3C 1f0 -0.025544 -0.003370 -0.015693 -0.035731 -0.018947 0.008511 3C 1f+1 -0.005674 0.013634 -0.004450 0.006628 0.006509 0.013721 3C 1f-1 -0.007839 0.005831 0.009497 -0.008585 -0.010229 0.004033 3C 1f+2 -0.014474 0.004424 0.009426 -0.015875 -0.019023 0.005476 3C 1f-2 -0.007001 -0.013977 0.003506 -0.032841 -0.021088 -0.001172 3C 1f+3 -0.002197 0.012646 -0.027672 0.013070 0.018373 0.020619 3C 1f-3 0.007096 -0.017180 -0.001258 -0.001800 -0.008231 -0.016409 4C 1s -0.008647 -0.001087 -0.007396 -0.023294 0.006193 -0.015720 4C 2s -0.024606 -0.004082 -0.013762 -0.059860 0.013225 -0.044188 4C 3s 0.163033 0.114762 -0.277829 0.081065 0.239292 0.200556 4C 4s -0.281217 -0.754160 2.527757 1.612556 -1.930736 -0.480192 4C 5s 0.733270 1.094515 -0.803270 4.081100 -0.390728 1.668921 4C 1pz 0.011792 0.018737 0.034766 -0.087325 0.082400 0.046994 4C 1px 0.054666 -0.088410 -0.050235 -0.014122 0.077894 0.009647 4C 1py 0.006178 -0.003303 -0.041807 -0.057191 0.070729 -0.076137 4C 2pz -0.002095 -0.158808 0.345502 -1.652660 0.674224 -0.385850 4C 2px -0.068062 -0.073551 0.006700 -0.056067 0.439942 -0.062407 4C 2py -0.098977 -0.134191 0.253837 -0.980283 0.370457 -0.052689 4C 3pz 0.135315 -1.248434 2.686972 -0.801227 -1.471299 0.473118 4C 3px 0.443344 -0.589059 0.294704 -0.125706 -0.201711 0.152823 4C 3py 0.659173 -0.647086 1.724203 -0.351376 -0.619842 0.656574 4C 1dz2 -0.000710 -0.002583 -0.016310 -0.003345 -0.002524 0.002811 4C 1dxz -0.004243 0.009331 -0.007266 -0.001521 0.003036 0.006359 4C 1dyz 0.007183 -0.000811 -0.001948 -0.005816 0.004816 0.006862 4C 1dx2y2 -0.006851 -0.003273 0.015898 -0.000898 -0.010756 -0.009024 4C 1dxy -0.004177 -0.002170 0.011303 -0.001819 -0.004736 0.001562 4C 2dz2 -0.105166 0.114989 0.119715 0.657705 -0.693070 0.251101 4C 2dxz -0.186361 0.036457 -0.073362 0.360213 -0.054665 -0.128693 4C 2dyz 0.098444 -0.066467 0.267460 1.000970 -0.493842 0.156831 4C 2dx2y2 0.151734 -0.096278 0.107653 -0.327098 0.055203 0.432215 4C 2dxy -0.047576 0.115586 0.089343 0.214691 -0.013112 0.312593 4C 1f0 0.000040 0.008187 -0.006874 -0.003429 0.015060 -0.006009 4C 1f+1 0.005106 0.001215 -0.018727 0.003394 0.015692 -0.009882 4C 1f-1 -0.000158 0.004831 -0.017726 -0.050515 0.031238 -0.006684 4C 1f+2 -0.000720 -0.007287 0.020429 0.010874 -0.016993 -0.000445 4C 1f-2 0.004116 -0.003655 -0.009166 -0.013617 0.012019 -0.002666 4C 1f+3 0.000598 -0.002369 -0.002600 -0.011721 0.002754 -0.005070 4C 1f-3 0.001883 0.004402 -0.009161 0.000700 -0.003198 0.002028 5C 1s 0.009576 0.008209 -0.011481 0.020693 0.010953 0.016247 5C 2s 0.024338 0.019117 -0.023878 0.054061 0.024984 0.045277 5C 3s 0.062433 0.071430 -0.283953 -0.123792 0.230675 -0.146817 5C 4s -1.147792 -0.963777 3.006340 -1.086268 -2.322307 0.600070 5C 5s -1.178567 -1.945455 -0.825812 -3.960832 -0.736811 -2.973292 5C 1pz 0.012197 -0.011003 0.040568 0.048822 0.089135 -0.026133 5C 1px -0.031500 0.101166 -0.030228 0.026495 0.017654 0.051328 5C 1py -0.048738 0.003933 0.041923 -0.074715 -0.104488 -0.052323 5C 2pz 0.232577 0.165557 -0.072445 0.980115 0.810520 0.380980 5C 2px 0.286350 0.177499 0.020908 0.834037 0.413202 0.102988 5C 2py -0.359718 -0.174946 0.048822 -1.299799 -0.830631 -0.482030 5C 3pz -0.456789 0.242065 2.146074 0.990353 -1.195163 1.069195 5C 3px -0.857036 0.356585 1.334406 0.536174 -0.867342 -0.038726 5C 3py 0.886804 0.013255 -2.720971 -0.934275 1.498826 -0.740480 5C 1dz2 0.004110 0.008095 -0.011077 -0.004992 -0.001149 0.007220 5C 1dxz 0.007136 -0.000448 -0.012378 0.001704 0.004481 -0.008727 5C 1dyz 0.004371 -0.007004 0.003084 -0.004873 -0.000575 0.003777 5C 1dx2y2 0.002283 -0.008321 0.017493 0.003645 -0.011759 0.012643 5C 1dxy -0.001102 -0.000382 0.005931 -0.001755 -0.004085 0.011697 5C 2dz2 0.050190 -0.059319 -0.227647 -0.130716 -0.123974 0.299586 5C 2dxz 0.156337 -0.086990 0.179145 -0.309922 -0.454161 0.158066 5C 2dyz 0.396205 0.405502 -0.461000 0.852434 0.768760 0.635810 5C 2dx2y2 0.043957 0.034503 -0.112601 0.508334 0.256128 -0.254612 5C 2dxy 0.139741 0.176945 -0.088936 0.508194 0.533987 0.041017 5C 1f0 -0.006769 -0.005608 0.010445 -0.024326 -0.019673 -0.001027 5C 1f+1 0.009271 0.005845 -0.010105 -0.007747 0.010008 0.008672 5C 1f-1 -0.006863 -0.000611 0.006532 -0.017306 -0.019725 0.000665 5C 1f+2 -0.012883 -0.004273 0.016647 -0.026432 -0.026082 -0.001785 5C 1f-2 -0.014164 -0.016008 0.023383 -0.023753 -0.028957 -0.008174 5C 1f+3 0.010755 0.009592 -0.027360 0.005333 0.017807 0.013602 5C 1f-3 -0.006855 0.000991 0.007683 0.004607 0.000574 -0.001327 6C 1s -0.010215 0.007398 -0.011477 0.020703 -0.010954 -0.016437 6C 2s -0.025820 0.017076 -0.023871 0.054084 -0.024982 -0.045751 6C 3s -0.068097 0.065065 -0.283758 -0.123449 -0.231084 0.136971 6C 4s 1.221335 -0.861098 3.004659 -1.089215 2.325096 -0.494485 6C 5s 1.339788 -1.843137 -0.826617 -3.962364 0.736576 3.133307 6C 1pz 0.011252 0.012210 -0.040618 -0.048899 0.089099 -0.021331 6C 1px -0.022740 -0.103468 0.030277 -0.026519 0.017669 0.048588 6C 1py -0.048257 -0.008198 -0.041899 0.074784 -0.104481 -0.052615 6C 2pz 0.246228 -0.144224 0.072373 -0.980512 0.810214 0.398585 6C 2px 0.300183 -0.153758 -0.021397 -0.834479 0.412611 0.091836 6C 2py -0.373793 0.143005 -0.048792 1.300353 -0.830037 -0.503550 6C 3pz -0.430489 -0.279225 -2.144966 -0.989293 -1.199141 0.872617 6C 3px -0.821393 -0.427267 -1.333559 -0.535334 -0.869588 -0.149475 6C 3py 0.878848 0.062015 2.719478 0.932123 1.504233 -0.444139 6C 1dz2 -0.004760 0.007705 -0.011078 -0.004984 0.001135 -0.007093 6C 1dxz -0.007046 -0.001042 -0.012371 0.001716 -0.004492 0.008542 6C 1dyz -0.003761 -0.007323 0.003091 -0.004872 0.000574 -0.003821 6C 1dx2y2 -0.001598 -0.008464 0.017483 0.003635 0.011776 -0.012772 6C 1dxy 0.001119 -0.000265 0.005924 -0.001761 0.004090 -0.011469 6C 2dz2 -0.045189 -0.063531 -0.227794 -0.130575 0.123873 -0.304700 6C 2dxz -0.147967 -0.097913 0.179233 -0.310038 0.454131 -0.138553 6C 2dyz -0.428587 0.370370 -0.460666 0.853159 -0.768918 -0.649577 6C 2dx2y2 -0.046607 0.030264 -0.112600 0.508610 -0.255723 0.255927 6C 2dxy -0.154022 0.164017 -0.088771 0.508542 -0.534076 -0.070564 6C 1f0 -0.007207 0.004996 -0.010444 0.024338 -0.019670 -0.001509 6C 1f+1 0.009727 -0.005011 0.010100 0.007732 0.010035 0.009422 6C 1f-1 -0.006886 0.000016 -0.006524 0.017315 -0.019724 0.000250 6C 1f+2 -0.013170 0.003171 -0.016629 0.026458 -0.026085 -0.002116 6C 1f-2 -0.015429 0.014746 -0.023357 0.023788 -0.028971 -0.008445 6C 1f+3 0.011525 -0.008595 0.027354 -0.005360 0.017835 0.014620 6C 1f-3 -0.006740 -0.001556 -0.007668 -0.004591 0.000559 -0.001798 7C 1s 0.008714 -0.000351 -0.007393 -0.023291 -0.006218 0.015657 7C 2s 0.024874 -0.001986 -0.013754 -0.059851 -0.013286 0.043947 7C 3s -0.171908 0.100814 -0.277876 0.080909 -0.239280 -0.185081 7C 4s 0.340641 -0.728886 2.527669 1.613443 1.932643 0.369809 7C 5s -0.817697 1.028204 -0.801913 4.081892 0.391118 -1.834135 7C 1pz 0.013386 -0.017733 -0.034716 0.087304 0.082427 0.043930 7C 1px 0.047251 0.092930 0.050219 0.014079 0.077856 0.009870 7C 1py 0.005954 0.003827 0.041773 0.057084 0.070757 -0.074725 7C 2pz -0.013845 0.158556 -0.345324 1.651692 0.675097 -0.388435 7C 2px -0.074131 0.066439 -0.007289 0.055593 0.439762 -0.083241 7C 2py -0.109113 0.125072 -0.253777 0.979857 0.370823 -0.066134 7C 3pz 0.036219 1.256285 -2.683992 0.801837 -1.469964 0.761340 7C 3px 0.394389 0.625882 -0.293993 0.125287 -0.201712 0.193421 7C 3py 0.606604 0.700403 -1.722619 0.350901 -0.618966 0.868676 7C 1dz2 0.000934 -0.002536 -0.016318 -0.003356 0.002511 -0.002835 7C 1dxz 0.003475 0.009672 -0.007262 -0.001529 -0.003047 -0.006146 7C 1dyz -0.007095 -0.001412 -0.001952 -0.005812 -0.004818 -0.006844 7C 1dx2y2 0.007076 -0.002695 0.015895 -0.000896 0.010764 0.008862 7C 1dxy 0.004340 -0.001806 0.011307 -0.001819 0.004741 -0.001427 7C 2dz2 0.095318 0.123731 0.119644 0.657057 0.693492 -0.268027 7C 2dxz 0.183217 0.052586 -0.072990 0.360012 0.054926 0.129139 7C 2dyz -0.092289 -0.074840 0.267583 1.000701 0.494530 -0.175648 7C 2dx2y2 -0.143303 -0.108839 0.107304 -0.326945 -0.055137 -0.429497 7C 2dxy 0.037978 0.118997 0.089509 0.214814 0.013410 -0.311842 7C 1f0 0.000716 -0.008164 0.006863 0.003434 0.015066 -0.006648 7C 1f+1 0.005185 -0.000788 0.018723 -0.003377 0.015699 -0.010683 7C 1f-1 0.000249 -0.004831 0.017721 0.050499 0.031282 -0.006987 7C 1f+2 -0.001307 0.007249 -0.020417 -0.010885 -0.017001 0.000931 7C 1f-2 0.003796 0.003988 0.009161 0.013607 0.012029 -0.002934 7C 1f+3 0.000415 0.002456 0.002610 0.011713 0.002767 -0.004696 7C 1f-3 0.002255 -0.004236 0.009172 -0.000676 -0.003195 0.001640 8C 1s -0.000242 -0.003998 0.000925 0.002604 0.000648 0.013626 8C 2s -0.005689 -0.009561 -0.000229 0.018904 -0.007734 0.036235 8C 3s 0.233297 -0.050245 0.143600 -0.618429 0.464749 -0.138915 8C 4s -0.436488 1.181131 -1.076811 2.867233 -2.345990 -0.712507 8C 5s 1.430322 1.594367 4.281702 0.808895 2.839575 -2.208463 8C 1pz 0.049223 -0.009437 -0.047006 -0.081814 0.027994 0.014512 8C 1px 0.033387 -0.030778 0.026621 -0.019158 0.014453 0.112497 8C 1py -0.039662 -0.007913 -0.005978 0.071047 -0.066591 -0.047951 8C 2pz 0.832216 0.030350 -0.002968 -1.240073 0.844764 0.083528 8C 2px -0.677983 -1.194854 0.518583 -0.395265 0.491128 0.875355 8C 2py -0.710267 -0.146475 -0.632071 1.119143 -1.069683 -0.091992 8C 3pz -0.336886 -0.454905 -0.436977 -0.551894 0.093768 0.065836 8C 3px 0.994975 0.476376 -0.294538 -0.958570 0.151345 0.852367 8C 3py 0.088488 0.652581 0.407871 0.925555 -0.166542 -0.588105 8C 1dz2 0.004214 0.002534 0.004366 0.001214 -0.007410 0.005542 8C 1dxz -0.008479 -0.019055 -0.002605 -0.002145 0.000518 0.021383 8C 1dyz -0.019882 -0.014975 0.011343 0.017286 -0.004053 0.004712 8C 1dx2y2 0.002339 -0.002390 -0.002873 -0.003432 -0.007477 -0.000461 8C 1dxy 0.012761 0.009791 -0.012586 -0.008689 -0.003904 -0.018168 8C 2dz2 0.092650 -0.024020 -0.006209 -0.019018 0.069750 0.099016 8C 2dxz -0.551408 -0.573256 -0.300321 0.293652 -0.248626 0.245447 8C 2dyz -0.158069 -0.614700 0.616189 -0.451118 0.627405 0.648561 8C 2dx2y2 0.029086 -0.278818 -0.035649 -0.417655 0.366986 0.060077 8C 2dxy 0.749764 0.223451 -0.207408 -0.724611 0.437079 -0.085239 8C 1f0 -0.025701 0.001295 0.015726 0.035753 -0.018943 0.007534 8C 1f+1 -0.004500 -0.014013 0.004457 -0.006634 0.006513 0.013897 8C 1f-1 -0.007323 -0.006482 -0.009491 0.008599 -0.010228 0.003338 8C 1f+2 -0.014039 -0.005623 -0.009410 0.015895 -0.019026 0.004595 8C 1f-2 -0.008145 0.013327 -0.003496 0.032858 -0.021087 -0.001891 8C 1f+3 -0.001093 -0.012684 0.027684 -0.013084 0.018377 0.020612 8C 1f-3 0.005629 0.017667 0.001254 0.001798 -0.008249 -0.017010 9C 1s -0.000618 0.002207 -0.000731 -0.000857 0.001031 -0.006495 9C 2s 0.000009 0.006860 -0.002396 -0.015055 -0.004724 -0.016531 9C 3s 0.008487 -0.022566 0.097599 0.611080 0.340096 0.029123 9C 4s -0.197601 -0.349084 -0.442567 -3.156528 -1.695040 0.311525 9C 5s -0.932698 -2.283559 2.819531 -0.049448 2.354591 -0.590583 9C 1pz -0.015460 0.015243 -0.043090 0.084423 0.022034 0.016296 9C 1px -0.000019 0.023038 0.009839 -0.003264 0.019339 -0.026905 9C 1py -0.024369 -0.028034 -0.004452 0.055558 0.067943 -0.103443 9C 2pz -0.362779 -0.128126 -0.064751 1.661650 0.980056 -0.170470 9C 2px 0.905320 1.057143 0.600343 0.236523 -0.156648 -0.604925 9C 2py 0.188096 -0.182503 0.288985 0.898810 0.566176 0.023834 9C 3pz 0.430749 0.736081 -0.479770 0.759705 -0.082049 0.269150 9C 3px -0.725978 -0.579784 -0.533462 0.505306 0.441705 -0.290010 9C 3py -0.369688 0.211932 -0.416624 0.878151 0.113406 -0.529363 9C 1dz2 -0.015000 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3C 4s -0.952080 -1.212557 2.243214 -0.480768 -0.409507 2.244591 3C 5s 3.918939 -1.683604 2.229393 0.861476 2.263633 -2.121997 3C 1pz -0.022037 -0.089661 0.011517 -0.039582 0.059230 0.030984 3C 1px 0.042469 -0.055149 -0.060997 0.025377 -0.051726 -0.108500 3C 1py 0.045743 -0.006547 -0.110686 -0.016194 0.029044 -0.012244 3C 2pz -0.392884 -0.006691 0.692019 -0.027310 -0.179316 0.590804 3C 2px -0.303213 -0.302018 0.168585 0.088912 -0.198953 0.166758 3C 2py 0.232521 0.698436 -0.517782 0.239387 0.031150 -0.577158 3C 3pz 0.561589 -0.574650 0.775928 0.098944 0.233036 0.404697 3C 3px 0.543025 -0.644375 0.292030 0.297461 -0.143741 -0.518715 3C 3py -0.376435 0.302267 -0.737140 0.153416 -0.248463 -0.331667 3C 1dz2 0.001564 0.005124 0.018135 -0.002541 -0.009259 0.000824 3C 1dxz 0.007281 0.000856 0.005338 -0.007626 0.003550 0.006916 3C 1dyz -0.005558 -0.003133 0.013019 -0.002902 0.002243 0.007620 3C 1dx2y2 0.003006 -0.003436 0.015532 -0.002305 -0.006713 -0.001042 3C 1dxy 0.000752 -0.015929 -0.004462 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0.290397 4C 4s -1.560701 -0.339261 0.331290 -0.095172 -0.467776 -1.229688 4C 5s -2.460677 2.720848 0.689849 -0.211973 -0.060388 1.106892 4C 1pz 0.040783 -0.065793 -0.109185 0.003185 0.003299 0.131836 4C 1px -0.004211 -0.055915 0.011546 -0.117609 0.013301 -0.014982 4C 1py -0.016560 -0.037717 -0.122607 -0.036280 -0.011880 -0.005353 4C 2pz 0.039267 -0.824366 -0.750367 -0.111168 -0.559573 0.719796 4C 2px 0.307567 0.041907 -0.216044 -0.756068 0.303933 0.049874 4C 2py 0.187494 -0.599238 -0.207189 -0.388866 -0.015852 0.552921 4C 3pz -4.200386 -1.054325 -2.985276 -1.216896 1.594429 -0.250672 4C 3px -0.607057 -0.077559 -0.307923 0.576870 0.466559 0.618493 4C 3py -3.098288 -0.469578 -2.473962 -0.628716 0.911297 0.099237 4C 1dz2 -0.000518 0.000721 0.022329 -0.002054 0.006008 0.002288 4C 1dxz 0.002732 0.006987 0.007327 0.007109 0.012169 0.006516 4C 1dyz -0.000127 0.015530 -0.004199 -0.001650 -0.006862 0.011063 4C 1dx2y2 -0.001951 -0.011905 0.011357 -0.001153 0.002646 -0.004910 4C 1dxy 0.001988 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-0.000353 -0.019936 -0.005646 2C 1f+2 -0.020336 -0.029207 -0.031405 0.005286 0.028930 0.010730 2C 1f-2 0.003464 -0.001607 0.001196 -0.013894 -0.021594 0.001128 2C 1f+3 -0.017062 -0.001613 -0.011081 -0.015298 -0.036575 0.010589 2C 1f-3 -0.005295 -0.025427 -0.010245 0.013382 0.005664 -0.001393 3C 1s -0.002388 0.037879 0.003313 0.015156 -0.012378 -0.022980 3C 2s -0.007404 0.110470 0.011269 0.043554 -0.037090 -0.066746 3C 3s 0.143769 -1.053320 -0.136968 -0.421407 0.411553 0.764064 3C 4s -0.339217 3.693922 0.338189 1.398025 -1.247896 -3.390814 3C 5s 0.744264 -6.784475 -0.626605 -1.916557 4.530088 5.217478 3C 1pz 0.189759 0.116775 -0.291201 -0.098434 0.051090 -0.106526 3C 1px 0.033925 0.145496 -0.083578 -0.000990 -0.009997 0.007258 3C 1py 0.109807 0.060393 -0.294452 -0.127897 -0.069718 -0.028400 3C 2pz -0.864553 -0.684152 1.204107 0.314368 -0.206586 0.345282 3C 2px -0.227698 -0.688703 0.595430 -0.058025 0.086392 -0.236649 3C 2py -0.416599 -0.113923 1.251328 0.536285 0.362520 0.252541 3C 3pz 0.642770 0.039052 -0.271034 -0.036333 0.292341 -0.060602 3C 3px 0.249341 0.363726 -0.260785 0.003285 0.208650 0.067916 3C 3py 0.305972 0.071759 -0.480825 -0.267355 -0.777043 0.000883 3C 1dz2 0.000280 -0.004180 0.002052 0.006430 -0.004750 0.011054 3C 1dxz 0.019398 0.003915 -0.033588 -0.008180 -0.005379 -0.008235 3C 1dyz 0.001913 0.018981 0.006853 0.008254 0.011605 -0.005451 3C 1dx2y2 0.020095 0.013629 -0.007411 0.006864 -0.002504 -0.011687 3C 1dxy 0.021921 0.028798 -0.034975 -0.010535 0.000686 -0.004765 3C 2dz2 0.135960 -0.032843 -0.019160 -0.085712 -0.013986 -0.057913 3C 2dxz 0.164299 0.265154 -0.610962 -0.149573 -0.183105 0.039872 3C 2dyz -0.088615 0.127154 -0.054116 0.170497 0.061130 0.336353 3C 2dx2y2 0.196741 0.218527 -0.303934 -0.065938 0.032093 0.035935 3C 2dxy 0.391700 0.124327 -0.310715 -0.160047 0.142800 -0.277959 3C 1f0 0.026674 0.022945 -0.036446 -0.011295 0.006536 -0.004181 3C 1f+1 -0.005963 -0.006997 -0.012507 -0.012735 0.008043 -0.006938 3C 1f-1 0.006007 0.011636 0.010290 0.004805 -0.002157 0.008927 3C 1f+2 -0.001068 -0.019990 0.010780 -0.002442 0.012614 0.026856 3C 1f-2 0.017777 -0.047933 -0.008721 -0.025990 0.017251 0.043786 3C 1f+3 0.010609 -0.008219 -0.019279 -0.007038 -0.010695 -0.013747 3C 1f-3 0.010433 0.019105 -0.041643 -0.003257 0.004845 -0.001544 4C 1s -0.005356 0.027760 0.003623 -0.001441 0.010547 -0.003680 4C 2s -0.017890 0.085965 0.011860 -0.005564 0.033593 -0.012119 4C 3s 0.294084 -1.068770 -0.263966 0.192399 -0.450210 0.187690 4C 4s -1.364624 3.452469 1.545946 -0.808046 1.394000 -0.372593 4C 5s 0.913153 1.316162 -0.947564 -2.041172 0.203740 -2.126342 4C 1pz 0.016612 0.030291 0.041803 -0.011807 -0.054700 0.220786 4C 1px -0.075881 0.014779 -0.129324 -0.064453 -0.185533 0.226989 4C 1py -0.057220 -0.058802 0.001403 -0.031578 0.176477 -0.452526 4C 2pz 0.354730 0.647009 0.272952 -0.140265 -0.237584 -0.816874 4C 2px 0.316123 0.070385 0.452811 -0.680934 0.427707 -0.609683 4C 2py 0.369333 0.511027 0.370804 -0.306215 -0.397046 0.239240 4C 3pz -2.245880 0.567941 0.701517 -0.243084 0.957688 1.539218 4C 3px 0.156043 0.218785 1.038932 -0.451425 1.153454 0.032223 4C 3py -1.767153 0.552880 0.775801 -0.455423 0.993968 -0.335779 4C 1dz2 -0.002856 -0.012195 -0.015179 0.002302 -0.016674 0.000210 4C 1dxz 0.009533 -0.008839 0.001447 0.007330 -0.002753 -0.001327 4C 1dyz 0.012112 0.000365 -0.007959 -0.001710 0.010496 -0.005258 4C 1dx2y2 -0.017970 0.023322 0.018008 0.000651 0.003819 -0.004667 4C 1dxy -0.001242 0.002493 0.006962 -0.007634 0.003465 -0.003106 4C 2dz2 -0.162326 -0.195614 0.138245 0.421307 0.325080 0.137685 4C 2dxz -0.379723 -0.295476 -0.431135 -0.174859 -0.190532 0.295535 4C 2dyz -0.251709 -0.047098 -0.191376 0.026365 0.269883 0.172266 4C 2dx2y2 0.255044 0.436837 0.167203 -0.278945 -0.065181 -0.446543 4C 2dxy -0.140323 0.110113 -0.236819 -0.549888 -0.200703 -0.085579 4C 1f0 0.010571 -0.020724 -0.013097 -0.005624 -0.012419 0.013293 4C 1f+1 0.015702 -0.044781 -0.022675 0.021214 -0.019884 0.021276 4C 1f-1 0.031127 0.019409 -0.010731 -0.002153 -0.021634 -0.018128 4C 1f+2 -0.026171 0.039961 0.010119 0.003938 0.014283 0.003688 4C 1f-2 0.006934 0.010487 0.000682 -0.010265 -0.008843 -0.011538 4C 1f+3 0.002541 0.010723 -0.003763 0.006860 -0.005040 0.005167 4C 1f-3 0.003501 -0.046579 -0.015648 0.032587 -0.023835 0.012016 5C 1s 0.006753 0.029000 0.003445 0.004777 0.003511 -0.000974 5C 2s 0.021686 0.089828 0.011032 0.014910 0.011631 -0.002127 5C 3s -0.327263 -1.108109 -0.139716 -0.237799 -0.237436 0.006146 5C 4s 1.363486 3.509998 0.487927 0.707357 1.306554 -0.156021 5C 5s 0.249568 0.891591 0.402105 1.179828 -2.381217 0.091410 5C 1pz -0.085007 0.065251 -0.369591 -0.186290 0.257765 -0.106410 5C 1px -0.055209 0.083039 -0.128365 -0.048589 0.017887 0.065392 5C 1py -0.108064 0.131149 -0.351082 -0.153738 0.174387 -0.107370 5C 2pz 0.030584 0.245671 0.593945 0.175514 -0.584447 -0.202819 5C 2px 0.162288 0.379866 0.384769 0.762171 -0.039644 -0.473909 5C 2py 0.161349 -0.731905 0.389922 0.285141 -0.013003 0.682314 5C 3pz 0.022174 -0.388162 -0.316421 0.104241 1.845114 0.888973 5C 3px 0.592139 -0.347298 0.749968 0.521340 1.241869 0.110992 5C 3py -1.341643 0.899829 -0.290915 -0.657876 -1.404099 -1.536344 5C 1dz2 0.003697 -0.004103 -0.015378 -0.007409 -0.009255 -0.002903 5C 1dxz -0.002260 -0.011285 0.000774 -0.011985 -0.005256 -0.003312 5C 1dyz -0.001063 -0.004894 0.000971 -0.000326 0.006041 -0.003509 5C 1dx2y2 0.020760 0.021640 -0.001725 -0.004359 0.009700 -0.008407 5C 1dxy 0.005319 0.005870 0.000238 -0.013556 0.005936 0.003397 5C 2dz2 0.144874 -0.278121 0.071880 -0.221775 0.075622 -0.092251 5C 2dxz -0.020561 -0.091491 -0.096728 -0.103704 0.083175 0.356490 5C 2dyz -0.190070 0.050438 -0.108152 0.010512 -0.085440 -0.132301 5C 2dx2y2 -0.121214 0.525574 0.036460 0.339299 -0.273292 -0.121951 5C 2dxy 0.029509 -0.124535 0.255879 -0.218788 -0.065084 -0.405472 5C 1f0 -0.000663 -0.035324 -0.009002 0.003721 0.020231 0.010539 5C 1f+1 -0.021569 -0.042048 -0.010906 -0.024531 -0.004436 0.004025 5C 1f-1 0.004859 -0.016269 0.010422 -0.000968 0.008880 0.008593 5C 1f+2 0.013527 -0.009189 -0.003912 -0.010238 0.014550 0.012096 5C 1f-2 0.016812 0.019512 0.001535 -0.004930 0.023645 0.012679 5C 1f+3 -0.019041 -0.037814 -0.007100 -0.018660 -0.024868 -0.004957 5C 1f-3 0.007619 0.046894 -0.002610 0.012067 0.010102 -0.002735 6C 1s -0.006763 0.029058 -0.003287 0.004872 -0.003551 0.001013 6C 2s -0.021710 0.090006 -0.010541 0.015214 -0.011753 0.002233 6C 3s 0.326792 -1.109956 0.132095 -0.241585 0.238207 -0.002626 6C 4s -1.360593 3.513629 -0.465823 0.720256 -1.307386 0.135625 6C 5s -0.240611 0.898351 -0.365250 1.195856 2.385724 -0.129965 6C 1pz -0.084741 -0.065171 -0.362596 0.199082 0.257400 -0.101838 6C 1px -0.054955 -0.083144 -0.126514 0.052965 0.018280 0.064193 6C 1py -0.107564 -0.131365 -0.345275 0.165884 0.174553 -0.105327 6C 2pz 0.029226 -0.246852 0.587121 -0.196144 -0.584520 -0.207081 6C 2px 0.161909 -0.380087 0.359079 -0.774481 -0.038966 -0.467572 6C 2py 0.161453 0.733492 0.379053 -0.298647 -0.012677 0.674907 6C 3pz 0.016841 0.390833 -0.317272 -0.091260 1.834990 0.942765 6C 3px 0.586656 0.350597 0.733654 -0.544740 1.233633 0.158264 6C 3py -1.331804 -0.903495 -0.270606 0.666289 -1.389545 -1.604155 6C 1dz2 -0.003748 -0.004102 0.015099 -0.007910 0.009258 0.002783 6C 1dxz 0.002263 -0.011298 -0.001179 -0.011941 0.005296 0.003220 6C 1dyz 0.001050 -0.004931 -0.000966 -0.000300 -0.006057 0.003654 6C 1dx2y2 -0.020775 0.021637 0.001551 -0.004434 -0.009697 0.008175 6C 1dxy -0.005334 0.005862 -0.000692 -0.013549 -0.005942 -0.003268 6C 2dz2 -0.145496 -0.278806 -0.079002 -0.219225 -0.075254 0.093897 6C 2dxz 0.018793 -0.091742 0.093589 -0.106936 -0.085169 -0.344926 6C 2dyz 0.189020 0.050407 0.108623 0.006858 0.084167 0.138246 6C 2dx2y2 0.122103 0.526677 -0.025679 0.340529 0.273157 0.116156 6C 2dxy -0.028005 -0.124643 -0.263124 -0.209888 0.067519 0.397168 6C 1f0 -0.000632 0.035422 -0.009135 -0.003397 0.020211 0.010599 6C 1f+1 -0.021535 0.042104 -0.010099 0.024861 -0.004460 0.003693 6C 1f-1 0.004866 0.016316 0.010438 0.000614 0.008846 0.008656 6C 1f+2 0.013515 0.009234 -0.003568 0.010371 0.014502 0.012222 6C 1f-2 0.016769 -0.019513 0.001711 0.004911 0.023602 0.012929 6C 1f+3 -0.018980 0.037840 -0.006501 0.018846 -0.024858 -0.005438 6C 1f-3 0.007568 -0.046975 -0.002985 -0.011939 0.010116 -0.002449 7C 1s 0.005376 0.027790 -0.003674 -0.001325 -0.010562 0.003555 7C 2s 0.017946 0.086054 -0.012053 -0.005184 -0.033638 0.011751 7C 3s -0.293865 -1.069813 0.270169 0.183770 0.451341 -0.188025 7C 4s 1.363029 3.455394 -1.571346 -0.756507 -1.399378 0.384280 7C 5s -0.922478 1.318019 0.880028 -2.073558 -0.211875 2.166300 7C 1pz 0.016606 -0.030654 0.042065 0.010311 -0.054101 0.217118 7C 1px -0.076239 -0.015470 -0.127035 0.068345 -0.185362 0.225598 7C 1py -0.056781 0.059675 0.002607 0.031877 0.175612 -0.448089 7C 2pz 0.356344 -0.648282 0.277671 0.130842 -0.236354 -0.817959 7C 2px 0.316366 -0.069498 0.474810 0.666391 0.425955 -0.610376 7C 2py 0.369282 -0.513416 0.380367 0.293055 -0.395060 0.227251 7C 3pz -2.236728 -0.567191 0.706349 0.219385 0.973778 1.455837 7C 3px 0.158592 -0.216169 1.052268 0.418557 1.157236 0.006306 7C 3py -1.759208 -0.550761 0.788833 0.430480 1.003849 -0.387839 7C 1dz2 0.002876 -0.012163 0.015267 0.001811 0.016672 -0.000008 7C 1dxz -0.009534 -0.008868 -0.001193 0.007371 0.002738 0.001424 7C 1dyz -0.012162 0.000346 0.007891 -0.001993 -0.010495 0.005225 7C 1dx2y2 0.017981 0.023351 -0.017969 0.001256 -0.003881 0.004859 7C 1dxy 0.001232 0.002507 -0.007204 -0.007405 -0.003460 0.003232 7C 2dz2 0.162912 -0.196990 -0.124030 0.425256 -0.325143 -0.140429 7C 2dxz 0.382128 -0.295069 0.424565 -0.188614 0.193093 -0.305623 7C 2dyz 0.251694 -0.047526 0.192107 0.019652 -0.269785 -0.173704 7C 2dx2y2 -0.257182 0.437608 -0.176089 -0.273239 0.063406 0.456401 7C 2dxy 0.140050 0.111258 0.218445 -0.557135 0.201179 0.088976 7C 1f0 0.010535 0.020726 -0.012889 0.006037 -0.012479 0.013432 7C 1f+1 0.015641 0.044840 -0.023348 -0.020461 -0.019944 0.021521 7C 1f-1 0.031130 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0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000562 -0.000488 0.000868 0.002807 -0.001325 0.006951 0Cr 2s 0.000762 0.000610 -0.000074 -0.005783 -0.000670 -0.015372 0Cr 3s -0.006719 -0.005987 0.012355 0.030340 -0.020363 0.073513 0Cr 4s 0.001088 0.001326 -0.016963 0.048735 0.021736 0.144264 0Cr 5s 0.140134 -0.092836 0.241217 -0.811627 0.072193 -1.904679 0Cr 6s 0.031843 0.076653 -0.296594 -0.145623 0.028338 -0.348524 0Cr 1pz 0.005729 0.017352 0.001286 -0.004815 -0.050150 0.030949 0Cr 1px 0.009717 -0.000455 0.000200 -0.015159 -0.023090 -0.045903 0Cr 1py -0.014350 0.012866 -0.010118 0.003718 0.010847 -0.031653 0Cr 2pz -0.023726 -0.067652 -0.006441 0.018602 0.201066 -0.126962 0Cr 2px -0.037547 -0.000868 -0.001122 0.057778 0.093372 0.175081 0Cr 2py 0.056754 -0.050586 0.042544 -0.017456 -0.043310 0.128191 0Cr 3pz 0.052919 0.081476 0.028964 -0.032676 -0.340518 0.238449 0Cr 3px 0.049597 0.030613 0.015831 -0.071713 -0.175463 -0.180664 0Cr 3py -0.082476 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-0.001042 0.008237 2C 1dyz -0.012847 0.020932 -0.026091 0.015912 0.005755 0.015860 2C 1dx2y2 -0.025848 0.004113 -0.042655 0.002394 -0.024502 0.033889 2C 1dxy 0.006099 0.006503 0.020760 0.008220 -0.022108 0.005381 2C 2dz2 -0.180471 0.318922 -0.074211 0.367808 -0.276064 0.350455 2C 2dxz -0.159548 -0.230548 -0.118256 -0.246900 0.548741 -0.341923 2C 2dyz -0.112303 0.277526 -0.134045 0.264134 -0.030841 0.238864 2C 2dx2y2 -0.349207 0.186991 -0.565717 0.103173 -0.218954 0.451205 2C 2dxy 0.225333 -0.130788 0.152142 -0.136154 0.171652 -0.187979 2C 1f0 -0.012436 0.010503 -0.035850 0.006744 -0.015424 0.025583 2C 1f+1 0.003851 -0.014104 -0.020106 -0.012800 -0.006582 0.007405 2C 1f-1 0.003587 -0.004356 0.005279 0.005805 0.012991 -0.012139 2C 1f+2 -0.000213 0.036068 0.010527 0.016924 0.026868 0.003214 2C 1f-2 -0.006597 -0.015943 0.005798 -0.009407 0.013134 -0.016284 2C 1f+3 -0.026364 -0.001597 -0.021656 -0.002069 0.008872 0.002194 2C 1f-3 0.004247 0.036783 -0.001800 0.025785 0.011314 0.014189 3C 1s -0.003516 0.024977 0.024568 0.013413 0.009439 -0.025410 3C 2s -0.011446 0.072683 0.072076 0.037563 0.026898 -0.070413 3C 3s 0.117791 -0.677182 -0.699906 -0.303921 -0.352027 0.744567 3C 4s 0.359538 2.473762 2.304399 0.862298 1.086176 -2.601783 3C 5s 3.484599 -4.736659 -3.986611 -1.159268 -0.117239 0.259532 3C 1pz 0.294884 0.128581 -0.157607 -0.021782 -0.045093 0.062524 3C 1px -0.075956 0.028567 0.011118 0.077214 0.136586 -0.192222 3C 1py 0.162606 0.118393 -0.165804 0.002288 0.018581 0.129585 3C 2pz -0.940487 -0.722422 0.390267 -0.289735 0.173909 -0.057016 3C 2px 0.177199 -0.198167 -0.012110 -0.356527 -0.844731 1.215751 3C 2py -0.969250 -0.287762 0.973813 0.369183 -0.214137 -0.701275 3C 3pz 1.177928 0.168329 -0.207419 -0.077667 0.071553 -0.168973 3C 3px -0.223836 0.026555 0.148997 0.351076 0.352682 -1.034785 3C 3py -0.634534 0.143772 -0.287089 -0.017745 -0.177716 0.674385 3C 1dz2 -0.016105 -0.003389 -0.003619 0.008845 0.007391 -0.003616 3C 1dxz 0.030697 0.009138 -0.025693 -0.003866 0.002522 0.009416 3C 1dyz -0.001497 -0.005068 0.013959 -0.000379 0.004786 -0.030369 3C 1dx2y2 0.024633 0.014358 -0.006095 -0.000401 -0.018168 0.009378 3C 1dxy 0.017340 0.018360 -0.015572 0.011010 0.009113 -0.006915 3C 2dz2 0.179056 -0.005387 -0.028043 -0.086682 -0.107717 0.165492 3C 2dxz 0.211632 0.136472 -0.307587 -0.021267 0.430342 -0.126536 3C 2dyz -0.234418 -0.023831 0.090810 0.234826 0.455096 -0.709531 3C 2dx2y2 0.060923 0.115926 -0.034632 0.156914 0.166651 -0.235887 3C 2dxy 0.549937 0.231683 -0.090057 0.012852 -0.350446 0.286551 3C 1f0 0.025507 0.020701 -0.015648 0.008656 -0.014621 0.015155 3C 1f+1 0.001762 -0.000752 -0.011032 -0.000129 -0.004365 0.015129 3C 1f-1 -0.009586 0.001370 0.013188 0.007867 0.001550 -0.013082 3C 1f+2 -0.009886 -0.016848 -0.004978 -0.004308 -0.012039 0.022291 3C 1f-2 0.015630 -0.025188 -0.035405 -0.022047 -0.032792 0.065774 3C 1f+3 0.012663 0.000051 -0.021038 -0.006540 0.000643 0.017183 3C 1f-3 0.029816 0.011388 -0.024139 0.002963 0.023661 -0.010739 4C 1s 0.006210 -0.015632 -0.001328 -0.020362 -0.020596 0.006158 4C 2s 0.017937 -0.049976 -0.002685 -0.063678 -0.062712 0.016652 4C 3s 0.077430 0.771977 -0.045862 0.746445 0.818744 -0.052668 4C 4s -0.879728 -2.592183 0.267941 -2.265451 -2.650355 -0.233592 4C 5s -2.368338 -2.798122 -0.658537 -0.601202 -1.796758 0.241783 4C 1pz -0.184506 0.123072 -0.142394 0.136013 -0.082169 0.135273 4C 1px -0.064936 -0.073832 -0.173141 -0.089345 0.184640 -0.046385 4C 1py 0.208246 -0.129296 0.367268 -0.088863 0.139920 -0.266530 4C 2pz -0.103963 -0.652714 0.022794 -0.355494 -0.198571 -0.313034 4C 2px -0.175617 -0.028345 0.978325 0.200698 -0.767231 0.394501 4C 2py -0.664963 -0.126226 -0.375353 0.126368 -0.594370 0.395886 4C 3pz -4.732397 -0.876929 0.764203 -1.158707 0.059967 -1.977381 4C 3px -1.480175 0.670578 0.333839 1.358815 -1.104540 1.660017 4C 3py -3.042367 -0.473529 1.234844 -0.261648 -0.309010 -0.404069 4C 1dz2 -0.011449 0.001192 -0.014555 0.001221 0.002324 -0.001006 4C 1dxz -0.004496 0.008718 -0.006095 0.011620 -0.000556 0.006619 4C 1dyz 0.001467 -0.010575 0.002168 -0.006355 0.000563 0.000304 4C 1dx2y2 -0.011622 -0.007575 -0.006869 -0.006066 -0.011296 -0.004354 4C 1dxy -0.008823 -0.006745 0.004512 -0.000180 -0.015298 0.002890 4C 2dz2 0.200766 0.491114 -0.140461 0.191359 -0.166105 0.283697 4C 2dxz 0.546230 -0.124931 0.089460 -0.356459 0.692996 -0.278552 4C 2dyz 0.079539 -0.090522 -0.028404 -0.157046 0.022009 -0.007501 4C 2dx2y2 -0.601741 -0.600785 0.135751 -0.113164 -0.287297 -0.249914 4C 2dxy -0.266458 -0.642222 0.203767 -0.409949 0.201946 -0.408969 4C 1f0 0.009271 0.017469 -0.000245 0.008558 0.012256 0.012347 4C 1f+1 0.018756 0.046080 -0.010733 0.025622 0.042174 0.001976 4C 1f-1 0.011653 -0.022707 -0.015679 -0.017596 0.005095 -0.002456 4C 1f+2 -0.010210 -0.030070 -0.015095 -0.019813 -0.017606 -0.009282 4C 1f-2 -0.000244 -0.008072 0.000992 -0.004387 -0.017776 0.004620 4C 1f+3 0.005653 -0.011362 -0.016300 -0.008400 -0.008547 -0.005012 4C 1f-3 0.021858 0.032115 -0.017202 0.018517 0.044337 -0.011006 5C 1s -0.003065 0.006918 0.016286 0.010015 -0.013448 -0.002032 5C 2s -0.008653 0.021649 0.050899 0.030270 -0.039959 -0.008620 5C 3s -0.170504 -0.388495 -0.646316 -0.262952 0.401905 0.216896 5C 4s 1.045513 1.430576 2.154619 0.682258 -1.073442 -1.375557 5C 5s 2.336621 3.149039 0.393696 0.088738 0.782835 0.785585 5C 1pz 0.281472 0.070103 -0.203402 -0.046418 0.018730 0.159831 5C 1px -0.063185 0.017890 -0.037233 0.077134 0.214223 -0.168938 5C 1py 0.134777 0.081751 -0.110296 0.058364 0.071684 0.056303 5C 2pz -0.303810 0.219474 0.568700 -0.056850 -0.067767 -0.259743 5C 2px 0.400792 0.032329 -0.070152 -0.173956 -0.300262 0.719428 5C 2py -0.427644 -0.460287 -0.179738 0.203916 -0.060017 -0.125885 5C 3pz 3.012313 0.214571 -0.259972 0.304391 0.963354 -2.209362 5C 3px 2.698862 -0.010855 -0.574425 -0.189823 -0.315440 1.167056 5C 3py -3.762755 -0.092610 0.157098 -0.280159 -0.924330 2.348539 5C 1dz2 0.008775 -0.002324 -0.009060 -0.004443 0.004374 -0.000772 5C 1dxz 0.005530 -0.002187 -0.002016 -0.005026 0.001587 0.007738 5C 1dyz -0.008682 -0.008423 -0.005394 -0.000644 -0.004119 0.004145 5C 1dx2y2 0.013397 0.003465 0.007750 -0.008023 -0.006617 -0.008012 5C 1dxy -0.008301 -0.005825 0.003171 -0.000756 0.003447 -0.012704 5C 2dz2 -0.106721 -0.240226 -0.044907 -0.075150 -0.319114 0.191874 5C 2dxz -0.654385 -0.246754 -0.046169 0.304635 0.244844 -0.265952 5C 2dyz -0.327956 -0.141714 -0.128841 0.018893 0.227384 -0.034282 5C 2dx2y2 0.345426 0.321526 0.161551 -0.059850 0.504621 -0.321273 5C 2dxy 0.437614 0.090617 0.142524 -0.365029 -0.504201 0.444769 5C 1f0 0.005381 -0.020707 -0.031308 -0.002453 -0.002706 0.015466 5C 1f+1 -0.019370 -0.017816 -0.018708 0.001159 0.014520 -0.000088 5C 1f-1 0.003374 -0.014937 -0.003390 -0.008528 -0.003837 0.003118 5C 1f+2 0.006480 -0.005719 0.001092 -0.007725 -0.006579 -0.008656 5C 1f-2 0.012640 0.012808 0.020391 -0.000995 -0.011291 -0.018535 5C 1f+3 -0.027610 -0.009465 -0.010480 -0.001436 0.007354 -0.003973 5C 1f-3 0.015684 0.027685 0.021279 0.004774 -0.016560 -0.004773 6C 1s -0.003051 0.006899 0.016301 -0.009945 -0.013522 0.001997 6C 2s -0.008628 0.021596 0.050939 -0.030058 -0.040194 0.008518 6C 3s -0.170417 -0.388345 -0.646398 0.260796 0.404936 -0.215989 6C 4s 1.048208 1.431188 2.154233 -0.676261 -1.085362 1.373567 6C 5s 2.329225 3.149349 0.392955 -0.097242 0.785732 -0.783435 6C 1pz -0.284154 -0.069944 0.202897 -0.046005 -0.019500 0.159985 6C 1px 0.064158 -0.017795 0.037300 0.077910 -0.213777 -0.169701 6C 1py -0.137337 -0.081356 0.109718 0.058724 -0.071865 0.056138 6C 2pz 0.302533 -0.220060 -0.567795 -0.057656 0.068764 -0.260038 6C 2px -0.408416 -0.032236 0.069200 -0.174371 0.298325 0.720973 6C 2py 0.439030 0.460477 0.180229 0.203822 0.060893 -0.125515 6C 3pz -2.999396 -0.215756 0.262345 0.308602 -0.954110 -2.213614 6C 3px -2.698087 0.010604 0.572881 -0.189324 0.313736 1.168637 6C 3py 3.737669 0.095187 -0.161431 -0.284661 0.914294 2.352965 6C 1dz2 0.008818 -0.002313 -0.009078 0.004422 0.004411 0.000783 6C 1dxz 0.005577 -0.002183 -0.002012 0.005027 0.001632 -0.007729 6C 1dyz -0.008594 -0.008431 -0.005373 0.000654 -0.004099 -0.004168 6C 1dx2y2 0.013536 0.003508 0.007727 0.008066 -0.006662 0.008001 6C 1dxy -0.008357 -0.005808 0.003157 0.000766 0.003402 0.012726 6C 2dz2 -0.104894 -0.240257 -0.044555 0.076660 -0.318692 -0.192981 6C 2dxz -0.659772 -0.247381 -0.046134 -0.305208 0.243507 0.266789 6C 2dyz -0.325585 -0.141933 -0.128651 -0.019773 0.227854 0.034928 6C 2dx2y2 0.346390 0.322043 0.160761 0.057905 0.504065 0.323276 6C 2dxy 0.443789 0.091195 0.142642 0.366974 -0.502270 -0.446427 6C 1f0 -0.005273 0.020717 0.031281 -0.002421 0.002637 0.015511 6C 1f+1 0.019415 0.017841 0.018695 0.001209 -0.014570 -0.000131 6C 1f-1 -0.003232 0.014913 0.003412 -0.008565 0.003822 0.003130 6C 1f+2 -0.006303 0.005678 -0.001051 -0.007770 0.006602 -0.008643 6C 1f-2 -0.012444 -0.012848 -0.020353 -0.001063 0.011404 -0.018519 6C 1f+3 0.027546 0.009481 0.010485 -0.001394 -0.007412 -0.003992 6C 1f-3 -0.015725 -0.027691 -0.021278 0.004726 0.016644 -0.004719 7C 1s 0.006283 -0.015605 -0.001350 0.020464 -0.020509 -0.006224 7C 2s 0.018172 -0.049887 -0.002758 0.063996 -0.062455 -0.016850 7C 3s 0.074118 0.770945 -0.044862 -0.750889 0.816529 0.055262 7C 4s -0.874225 -2.588998 0.264121 2.280498 -2.645753 0.225137 7C 5s -2.330842 -2.800175 -0.655179 0.612854 -1.792399 -0.248077 7C 1pz 0.188339 -0.122729 0.142193 0.136503 0.081980 0.135875 7C 1px 0.069235 0.073266 0.174071 -0.088705 -0.184502 -0.046907 7C 1py -0.216197 0.129166 -0.367438 -0.089789 -0.138915 -0.267609 7C 2pz 0.090917 0.652513 -0.022549 -0.357307 0.199315 -0.312385 7C 2px 0.164594 0.030098 -0.980868 0.195834 0.765879 0.395781 7C 2py 0.670020 0.127149 0.374946 0.125572 0.593131 0.398575 7C 3pz 4.760594 0.870518 -0.756271 -1.163227 -0.053118 -1.977892 7C 3px 1.477716 -0.664821 -0.341075 1.357184 1.101199 1.664663 7C 3py 3.036415 0.473146 -1.234857 -0.267025 0.310724 -0.403815 7C 1dz2 -0.011476 0.001201 -0.014579 -0.001278 0.002336 0.000989 7C 1dxz -0.004465 0.008688 -0.006045 -0.011668 -0.000541 -0.006636 7C 1dyz 0.001584 -0.010551 0.002163 0.006372 0.000574 -0.000293 7C 1dx2y2 -0.011563 -0.007583 -0.006871 0.006098 -0.011300 0.004297 7C 1dxy -0.008777 -0.006753 0.004523 0.000242 -0.015281 -0.002944 7C 2dz2 0.199371 0.490330 -0.139166 -0.192683 -0.164875 -0.284771 7C 2dxz 0.540526 -0.123065 0.087137 0.355877 0.692567 0.281796 7C 2dyz 0.077071 -0.089921 -0.028951 0.157279 0.022555 0.007615 7C 2dx2y2 -0.594691 -0.600838 0.135692 0.115527 -0.288329 0.249178 7C 2dxy -0.266014 -0.640719 0.201723 0.411862 0.200752 0.410406 7C 1f0 -0.009044 -0.017467 0.000244 0.008621 -0.012294 0.012297 7C 1f+1 -0.018406 -0.046069 0.010718 0.025879 -0.042137 0.001852 7C 1f-1 -0.011925 0.022669 0.015713 -0.017612 -0.005135 -0.002476 7C 1f+2 0.010276 0.030039 0.015145 -0.019889 0.017608 -0.009196 7C 1f-2 0.000065 0.008083 -0.001000 -0.004468 0.017724 0.004679 7C 1f+3 -0.005541 0.011342 0.016345 -0.008411 0.008527 -0.004963 7C 1f-3 -0.021641 -0.032123 0.017216 0.018767 -0.044269 -0.011130 8C 1s -0.003159 0.024948 0.024592 -0.013435 0.009315 0.025468 8C 2s -0.010415 0.072600 0.072145 -0.037625 0.026552 0.070578 8C 3s 0.105982 -0.676476 -0.700509 0.304767 -0.348835 -0.746536 8C 4s 0.413588 2.471571 2.307347 -0.865148 1.075539 2.608158 8C 5s 3.405098 -4.731098 -3.994090 1.159214 -0.113683 -0.261801 8C 1pz -0.297114 -0.128672 0.157455 -0.021464 0.044696 0.062857 8C 1px 0.075985 -0.028478 -0.011084 0.077677 -0.135989 -0.192749 8C 1py -0.163303 -0.118365 0.165718 0.002837 -0.019324 0.129733 8C 2pz 0.948425 0.721945 -0.389016 -0.290873 -0.174288 -0.058148 8C 2px -0.180794 0.198060 0.011218 -0.359413 0.841244 1.219038 8C 2py 0.974095 0.288529 -0.974028 0.366228 0.219253 -0.701599 8C 3pz -1.179647 -0.169062 0.207867 -0.076711 -0.071029 -0.169229 8C 3px 0.224280 -0.026248 -0.148646 0.352010 -0.348654 -1.036413 8C 3py 0.634833 -0.143466 0.286776 -0.017488 0.174248 0.675652 8C 1dz2 -0.016287 -0.003406 -0.003622 -0.008883 0.007371 0.003635 8C 1dxz 0.030870 0.009147 -0.025684 0.003800 0.002597 -0.009434 8C 1dyz -0.001404 -0.005052 0.013939 0.000408 0.004675 0.030410 8C 1dx2y2 0.024842 0.014360 -0.006071 0.000417 -0.018148 -0.009457 8C 1dxy 0.017469 0.018353 -0.015552 -0.011096 0.009083 0.006928 8C 2dz2 0.180016 -0.005225 -0.028019 0.087060 -0.107070 -0.165881 8C 2dxz 0.211175 0.136763 -0.308066 0.019130 0.431024 0.127822 8C 2dyz -0.239994 -0.023933 0.090133 -0.236130 0.452589 0.711402 8C 2dx2y2 0.060808 0.115762 -0.034587 -0.157630 0.165681 0.236514 8C 2dxy 0.555429 0.231529 -0.089217 -0.012093 -0.349971 -0.287926 8C 1f0 -0.025640 -0.020682 0.015604 0.008670 0.014603 0.015235 8C 1f+1 -0.001920 0.000774 0.010992 -0.000126 0.004308 0.015160 8C 1f-1 0.009759 -0.001369 -0.013170 0.007852 -0.001469 -0.013101 8C 1f+2 0.010328 0.016837 0.004996 -0.004356 0.011983 0.022346 8C 1f-2 -0.014930 0.025134 0.035446 -0.022122 0.032550 0.065938 8C 1f+3 -0.012910 -0.000058 0.021020 -0.006496 -0.000747 0.017202 8C 1f-3 -0.029891 -0.011391 0.024140 0.003098 -0.023663 -0.010804 9C 1s 0.002070 -0.042116 -0.006978 0.027225 -0.019550 0.005189 9C 2s 0.005251 -0.123061 -0.020384 0.080049 -0.056051 0.014861 9C 3s 0.023907 1.157214 0.205920 -0.704000 0.490861 -0.172295 9C 4s -0.300995 -4.312187 -0.310460 2.405200 -1.718720 1.095596 9C 5s -4.594974 6.507719 1.658946 -3.384348 3.987635 0.992808 9C 1pz 0.145660 -0.029348 0.113254 0.045148 0.107453 0.072308 9C 1px 0.054753 0.055025 0.158759 -0.067847 -0.095077 -0.011983 9C 1py -0.177247 0.090534 -0.265574 -0.064313 -0.039340 -0.143210 9C 2pz -0.236192 0.040605 -0.855849 0.123274 -0.551282 -0.650713 9C 2px -0.369404 -0.360847 -0.608305 0.440709 0.495462 0.273361 9C 2py 1.106452 -0.836445 1.212406 0.723270 0.260980 1.037130 9C 3pz 1.439504 -0.090762 -0.157838 0.170862 0.041241 -0.099713 9C 3px -0.203355 0.369127 0.243011 -0.788298 -0.180235 -0.272245 9C 3py 0.154698 0.258063 -0.452542 -0.401481 -0.009496 -0.547935 9C 1dz2 0.015847 0.003966 0.000950 0.001456 0.022337 -0.002781 9C 1dxz -0.013939 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0.065742 0.002922 -0.083946 -0.035036 33O 2dxy 0.006144 -0.070552 -0.055357 0.097887 -0.013220 0.048172 33O 1f0 0.002564 -0.005893 -0.000672 0.004037 -0.002821 0.002035 33O 1f+1 -0.004461 -0.009109 -0.006053 0.008323 -0.000018 0.001425 33O 1f-1 -0.001224 -0.003928 -0.002306 0.001771 0.001677 -0.000721 33O 1f+2 -0.000498 0.011707 0.004264 -0.010060 0.000817 -0.004113 33O 1f-2 0.003183 -0.004003 0.004774 0.003567 0.002765 0.002796 33O 1f+3 -0.000594 0.002867 0.002046 -0.003483 0.002293 -0.001239 33O 1f-3 0.003399 -0.006353 0.003588 0.004507 0.001652 0.005448 34O 1s -0.004311 -0.002884 -0.003950 -0.002096 0.007755 0.004880 34O 2s -0.010159 -0.009315 -0.011699 -0.006562 0.019930 0.013709 34O 3s 0.012020 0.066202 0.060529 0.029432 -0.029438 -0.039429 34O 4s 0.320666 -0.187208 -0.066967 -0.028345 -0.456268 -0.143480 34O 5s -3.570109 -1.025040 -0.518212 0.426219 0.408255 -0.305140 34O 1pz -0.048202 -0.028218 -0.009850 -0.027454 0.029170 0.019886 34O 1px -0.017441 -0.019114 0.009108 0.004839 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-0.089056 34O 2dx2y2 -0.104632 -0.041981 -0.001578 -0.022663 0.058643 0.006748 34O 2dxy 0.036737 0.090376 0.018398 -0.036837 -0.039316 -0.064716 34O 1f0 0.004719 0.000078 -0.003215 0.000700 0.000085 -0.002105 34O 1f+1 0.005656 0.002025 0.005038 0.000970 -0.006201 -0.003730 34O 1f-1 -0.000929 0.000112 -0.003219 0.000053 0.001651 0.000108 34O 1f+2 -0.005891 -0.003599 0.000177 -0.000424 0.002718 0.004238 34O 1f-2 0.000225 -0.001274 -0.003302 -0.000668 0.002418 0.003655 34O 1f+3 0.006962 0.005831 0.003981 -0.000796 -0.008091 -0.006620 34O 1f-3 -0.003482 -0.001796 -0.005187 -0.002190 0.008343 0.004654 35O 1s 0.001036 -0.002584 0.005283 0.002815 0.008250 0.005025 35O 2s 0.001594 -0.003285 0.013040 0.006417 0.023272 0.011789 35O 3s 0.003473 -0.091231 -0.002258 0.023128 -0.097156 0.002934 35O 4s -0.164982 0.747078 -0.257913 -0.327090 -0.141975 -0.372973 35O 5s 3.525991 1.045052 -0.909818 -0.738616 2.241874 0.107549 35O 1pz 0.023688 0.009777 0.025901 0.033231 0.038319 -0.008448 35O 1px 0.039318 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0.040573 0.038540 -0.054554 -0.056029 35O 2dx2y2 0.066405 0.007601 -0.064049 0.046070 0.080089 -0.008446 35O 2dxy 0.033544 0.066065 -0.063936 -0.015665 0.194933 0.087305 35O 1f0 -0.003853 -0.000346 -0.000672 -0.000751 -0.006207 -0.003191 35O 1f+1 -0.002405 -0.004645 0.004449 0.002582 -0.011477 -0.004234 35O 1f-1 0.000253 -0.003027 0.000929 0.002737 -0.006930 0.000149 35O 1f+2 0.003413 0.000399 0.004361 0.000948 0.008999 0.005472 35O 1f-2 0.002596 -0.000659 0.000159 0.001147 0.003259 0.000972 35O 1f+3 -0.004727 0.000805 -0.006757 0.000563 -0.004546 -0.004869 35O 1f-3 -0.001959 -0.006120 0.005703 0.004111 -0.015083 -0.004582 306 307 308 309 310 311 1.50992 1.51990 1.54504 1.54706 1.55251 1.56495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.001480 -0.001458 0.002635 0.004606 -0.000158 -0.000901 0Cr 2s -0.001572 0.000931 -0.002493 -0.001605 -0.005339 0.001141 0Cr 3s 0.018578 -0.019202 0.033513 0.063410 -0.011414 -0.010969 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1.63431 1.63522 1.64299 1.65037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.001155 -0.002652 0.000562 -0.001219 -0.000187 0.000201 0Cr 2s 0.000779 0.006723 -0.002120 0.008152 -0.000354 0.002687 0Cr 3s -0.015237 -0.026568 0.004437 -0.003541 -0.003334 0.007560 0Cr 4s 0.009693 -0.062444 0.022994 -0.111059 0.003038 -0.037582 0Cr 5s -0.138059 0.590528 -0.312131 0.757911 0.008873 0.182166 0Cr 6s 0.223976 0.118689 0.008575 -0.211370 0.111295 0.057786 0Cr 1pz 0.001324 0.010501 0.011625 0.016346 0.005814 -0.010063 0Cr 1px 0.007275 0.003753 -0.009688 -0.013825 -0.002632 -0.008115 0Cr 1py -0.007439 -0.001119 0.015901 -0.006150 0.008384 0.017042 0Cr 2pz -0.006317 -0.045753 -0.050340 -0.072622 -0.022637 0.042722 0Cr 2px -0.028661 -0.015147 0.038246 0.056446 0.009423 0.034091 0Cr 2py 0.026901 0.009600 -0.067237 0.026349 -0.031539 -0.074460 0Cr 3pz 0.029379 0.125446 0.140469 0.228887 0.030128 -0.103048 0Cr 3px 0.036485 0.026537 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0.005604 -0.003964 -0.022430 5C 1f-3 0.009657 -0.034247 -0.007596 0.004275 -0.005216 -0.008892 6C 1s 0.001566 0.010229 0.002876 0.002425 -0.002888 -0.009325 6C 2s 0.004280 0.032450 0.008811 0.006577 -0.009230 -0.028731 6C 3s 0.034408 -0.433942 -0.091486 -0.069509 0.066142 0.368319 6C 4s -0.472152 1.082157 -0.003937 0.147542 0.011124 -1.500672 6C 5s -0.097737 -2.199717 -0.045814 -0.610508 0.757983 -0.451446 6C 1pz -0.296390 -0.152700 0.229254 0.111815 -0.205555 0.023162 6C 1px -0.054635 -0.050534 -0.010996 0.001019 0.011588 0.042699 6C 1py -0.219670 -0.015268 0.190586 0.100224 -0.171153 0.025676 6C 2pz 0.264482 -0.160891 -0.679512 -0.230461 0.547487 -0.270553 6C 2px 0.548689 0.318996 0.442645 0.185097 -0.607101 -0.158546 6C 2py 0.678382 0.516692 -0.235234 -0.209231 0.345044 0.158055 6C 3pz -0.271999 -0.663113 0.278779 0.037058 -0.757941 -0.279216 6C 3px -0.039383 -1.927946 -0.472745 -0.570696 -0.549121 0.010300 6C 3py -0.400852 0.929770 0.177994 0.227421 0.608087 0.322635 6C 1dz2 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0.063844 -0.012969 -0.044324 -0.196983 0.191653 -0.020755 2C 2dxz 0.013856 -0.191976 -0.193203 0.261120 -0.172833 -0.138673 2C 2dyz 0.075234 0.390304 0.043711 -0.154019 0.028810 0.043324 2C 2dx2y2 -0.124204 0.603680 0.079617 -0.229916 -0.053511 0.101684 2C 2dxy 0.026354 -0.109216 0.019373 -0.006627 -0.048109 0.001626 2C 1f0 -0.001328 0.064879 0.028436 -0.000734 -0.007046 0.018329 2C 1f+1 -0.010394 0.046660 0.008689 -0.006542 -0.018117 0.018544 2C 1f-1 -0.003343 -0.000147 0.001283 0.008716 -0.015492 -0.006193 2C 1f+2 0.017203 -0.019869 -0.001462 0.006993 0.010381 -0.005966 2C 1f-2 -0.011462 -0.006992 -0.017944 0.009059 -0.013486 -0.009747 2C 1f+3 -0.011474 0.028098 0.005758 0.012662 -0.020268 0.004239 2C 1f-3 0.002844 0.012965 -0.001080 -0.016502 0.007142 -0.001208 3C 1s 0.012232 0.003411 -0.007511 -0.000775 0.003669 0.000462 3C 2s 0.032503 0.008539 -0.018916 -0.004055 0.015099 -0.002126 3C 3s -0.205355 -0.076166 0.101063 0.168964 -0.164950 0.050726 3C 4s 1.677871 0.434075 -0.981394 -0.295190 0.242461 0.497138 3C 5s -4.451514 -0.236380 3.257434 -2.465361 -0.662822 -2.289107 3C 1pz 0.070300 -0.092705 -0.085857 0.090680 -0.108223 0.066180 3C 1px -0.264128 -0.032364 0.125087 -0.150536 -0.075574 -0.042900 3C 1py -0.175835 -0.124323 0.028106 -0.038803 -0.037695 -0.073939 3C 2pz -0.793691 0.272841 0.849750 -0.443880 0.577482 -0.409842 3C 2px 1.940541 0.273512 -0.856640 0.818758 0.327978 0.484823 3C 2py 1.491150 0.580697 -0.447319 0.345487 0.104170 0.415553 3C 3pz -0.130716 -0.062093 0.236684 -0.037028 -0.276183 -0.055622 3C 3px -0.614752 -0.191984 0.301630 -0.586765 -0.117495 -0.261231 3C 3py 0.009241 -0.412376 -0.182639 0.225009 -0.124420 0.082473 3C 1dz2 -0.010361 -0.014883 0.000272 -0.007485 -0.019445 -0.010153 3C 1dxz -0.074112 -0.029873 0.015574 -0.010436 -0.014216 -0.016650 3C 1dyz -0.049898 -0.002099 0.041084 -0.017859 0.003807 -0.004492 3C 1dx2y2 -0.005028 -0.015235 -0.006797 0.010755 -0.007654 0.017540 3C 1dxy 0.022390 -0.004347 -0.051475 0.010480 -0.026536 0.017019 3C 2dz2 0.001642 0.034092 0.043294 0.068809 0.115635 0.021189 3C 2dxz -0.533759 -0.089829 0.190165 -0.193337 -0.101028 -0.157770 3C 2dyz -0.263257 0.013507 0.167379 -0.216603 -0.268158 -0.127124 3C 2dx2y2 0.227612 0.038560 -0.158031 0.022644 -0.122263 0.052208 3C 2dxy 0.330204 -0.045890 -0.308057 0.226185 0.012823 0.189250 3C 1f0 -0.004664 -0.019164 -0.036298 0.007358 -0.010664 0.010876 3C 1f+1 0.013863 -0.012020 -0.006687 0.000541 -0.007414 0.002676 3C 1f-1 0.003367 0.013621 0.005855 0.005495 0.007673 0.005020 3C 1f+2 0.000763 -0.001073 0.017045 0.013279 0.004768 0.001058 3C 1f-2 -0.023646 -0.008057 0.007046 0.013144 0.010338 -0.011232 3C 1f+3 0.012976 -0.003919 -0.022574 0.008045 -0.010666 0.009144 3C 1f-3 -0.048671 -0.012730 0.010198 -0.005464 -0.023444 -0.010970 4C 1s 0.006306 -0.001347 0.003214 -0.004748 0.009348 -0.008850 4C 2s 0.019539 -0.005910 0.010814 -0.014904 0.027686 -0.026711 4C 3s -0.154639 0.204343 -0.054657 0.224537 -0.247866 0.242506 4C 4s 0.001850 -0.795886 -0.005608 -0.679974 0.422820 -0.037784 4C 5s -0.395075 0.368892 -0.408089 -0.994747 0.261690 0.461648 4C 1pz -0.016750 -0.200115 -0.103819 0.085500 0.044754 0.093148 4C 1px 0.119830 -0.173184 0.216097 -0.111267 0.162037 0.018239 4C 1py -0.017850 0.202582 0.057576 -0.048764 -0.046659 0.078885 4C 2pz 0.572888 0.212200 0.818629 -0.378338 0.362047 -0.237272 4C 2px -1.477334 0.968471 -2.781232 0.476402 -1.557952 0.039653 4C 2py -0.187335 -0.512189 -0.773648 0.050227 -0.128711 -0.208303 4C 3pz -0.123023 -1.806865 -0.342782 0.992892 -0.060463 -0.132164 4C 3px -0.496020 -0.047969 -0.639748 -1.327875 0.762893 0.000197 4C 3py -0.309199 -0.678739 -0.528357 -0.078235 0.209821 -0.067736 4C 1dz2 0.003443 -0.023243 -0.002123 -0.010997 0.020346 -0.014641 4C 1dxz -0.007573 -0.011115 0.001686 0.002555 -0.001309 -0.006365 4C 1dyz 0.007102 0.009305 0.003338 0.004304 0.011665 -0.014021 4C 1dx2y2 -0.006738 -0.024843 0.007465 -0.008603 -0.003290 0.008669 4C 1dxy -0.002962 -0.003081 -0.015048 0.002845 -0.008516 -0.012979 4C 2dz2 0.210149 -0.275277 0.512671 -0.132610 0.457881 -0.016131 4C 2dxz -0.560464 0.335184 -0.728940 0.300349 -0.846993 -0.006863 4C 2dyz -0.053657 0.093132 -0.029822 -0.005425 -0.087248 -0.065535 4C 2dx2y2 0.083840 -0.424583 -0.284789 -0.087596 0.112155 -0.148055 4C 2dxy -0.379063 0.053669 -0.436690 0.174066 -0.593669 -0.021107 4C 1f0 -0.004156 0.023973 -0.008483 -0.009597 -0.007676 0.002454 4C 1f+1 0.001759 0.014461 0.009785 0.029357 0.002729 0.011611 4C 1f-1 0.021705 -0.001032 0.031808 0.005731 0.020690 0.003725 4C 1f+2 0.020767 -0.014644 0.042023 -0.000846 0.009625 -0.004361 4C 1f-2 -0.004410 -0.003878 -0.029205 0.017759 0.012072 -0.004144 4C 1f+3 0.023391 -0.009164 0.016332 0.009470 0.024836 -0.015411 4C 1f-3 0.016520 -0.012628 0.040406 0.005049 0.017311 -0.001613 5C 1s -0.008271 0.000876 0.003377 0.003142 0.007805 -0.010261 5C 2s -0.026563 0.003586 0.011141 0.011002 0.023655 -0.031777 5C 3s 0.468883 -0.170164 -0.224055 -0.241019 -0.258145 0.307934 5C 4s -1.474124 0.764781 0.742220 0.928193 0.580627 -0.198933 5C 5s 2.280871 1.094483 -0.891565 1.467526 0.745599 1.088654 5C 1pz 0.047607 -0.009701 0.071699 -0.062394 0.036065 0.092711 5C 1px 0.046576 0.007408 -0.195674 0.131434 0.109757 -0.023186 5C 1py 0.142239 0.035741 -0.086628 0.048085 0.123083 -0.075558 5C 2pz -0.349313 -0.043015 -0.603802 0.316020 0.519592 -0.427705 5C 2px -0.818651 0.063487 2.456545 -0.752666 -1.256125 0.537475 5C 2py 0.076628 -0.257947 0.272929 -0.260403 -0.838483 0.300991 5C 3pz -0.418516 0.539323 0.602611 -1.058155 -0.232185 -0.560049 5C 3px -0.624616 0.359100 1.096574 1.018519 0.618387 0.157767 5C 3py 0.680656 -0.693152 -1.173365 0.960869 0.334525 0.623861 5C 1dz2 0.010615 0.022257 -0.000564 0.004176 0.018003 0.003645 5C 1dxz 0.001576 0.018724 -0.005037 -0.011335 0.006178 -0.006609 5C 1dyz 0.002200 -0.015235 -0.002909 -0.001396 -0.012009 0.014835 5C 1dx2y2 -0.000081 0.025189 0.005924 0.001344 0.004425 0.007884 5C 1dxy -0.002257 0.009762 -0.006330 0.007997 0.013924 0.010154 5C 2dz2 0.213441 -0.030763 -0.481562 0.184541 0.358879 0.084097 5C 2dxz 0.345899 -0.039387 0.327667 -0.277764 -0.494941 0.103726 5C 2dyz -0.045161 -0.089659 0.236614 -0.349277 -0.347056 0.110127 5C 2dx2y2 -0.345217 0.314504 0.615659 -0.268003 -0.268690 -0.077145 5C 2dxy -0.004485 -0.074491 -0.248337 0.463010 0.801415 -0.082905 5C 1f0 0.018192 -0.009383 0.023204 0.011339 -0.028212 0.012155 5C 1f+1 0.019778 -0.018675 -0.043051 -0.007940 -0.013414 -0.000259 5C 1f-1 -0.005590 0.010346 0.014599 -0.005467 -0.002953 0.005532 5C 1f+2 -0.011831 0.008125 -0.006208 -0.003226 0.013315 -0.005349 5C 1f-2 0.003807 0.011314 -0.032064 0.030700 0.010817 -0.015725 5C 1f+3 0.025736 -0.011444 -0.019029 -0.018308 0.025291 -0.009440 5C 1f-3 -0.034085 -0.009080 0.021101 0.003140 0.008902 -0.014729 6C 1s -0.008270 0.000893 0.003544 -0.002954 -0.007819 -0.010250 6C 2s -0.026561 0.003635 0.011727 -0.010382 -0.023698 -0.031744 6C 3s 0.468811 -0.170662 -0.236945 0.228565 0.258471 0.307574 6C 4s -1.473876 0.766474 0.792124 -0.886841 -0.580526 -0.198035 6C 5s 2.281316 1.094442 -0.809283 -1.514585 -0.743432 1.089412 6C 1pz -0.047679 0.009430 -0.068072 -0.066163 0.036163 -0.092715 6C 1px -0.046497 -0.007494 0.188271 0.142022 0.109553 0.023018 6C 1py -0.142286 -0.035862 0.083975 0.052828 0.123113 0.075467 6C 2pz 0.349531 0.043800 0.585613 0.348623 0.518962 0.427037 6C 2px 0.817669 -0.062916 -2.412282 -0.886408 -1.253886 -0.535760 6C 2py -0.076488 0.257956 -0.258727 -0.275364 -0.838266 -0.300220 6C 3pz 0.418513 -0.539462 -0.543394 -1.088729 -0.232030 0.560076 6C 3px 0.625028 -0.359539 -1.150483 0.957376 0.618909 -0.158293 6C 3py -0.680760 0.693111 1.118558 1.022852 0.334233 -0.623972 6C 1dz2 0.010615 0.022264 -0.000349 -0.004225 -0.017989 0.003661 6C 1dxz 0.001568 0.018741 -0.005640 0.011036 -0.006172 -0.006604 6C 1dyz 0.002211 -0.015258 -0.002978 0.001245 0.012015 0.014819 6C 1dx2y2 -0.000071 0.025191 0.005987 -0.001039 -0.004411 0.007885 6C 1dxy -0.002262 0.009759 -0.005882 -0.008328 -0.013909 0.010167 6C 2dz2 0.213182 -0.030544 -0.470830 -0.210630 -0.358481 0.084503 6C 2dxz 0.346190 -0.039160 0.311984 0.295418 0.494604 0.103132 6C 2dyz -0.044922 -0.089676 0.217292 0.361745 0.346771 0.109757 6C 2dx2y2 -0.344761 0.314447 0.600180 0.300990 0.268275 -0.077459 6C 2dxy -0.004866 -0.074463 -0.223154 -0.475889 -0.801092 -0.082124 6C 1f0 -0.018201 0.009390 -0.023793 0.010037 -0.028195 -0.012121 6C 1f+1 -0.019768 0.018691 0.043411 -0.005587 -0.013434 0.000267 6C 1f-1 0.005587 -0.010338 -0.014277 -0.006252 -0.002948 -0.005524 6C 1f+2 0.011841 -0.008111 0.006381 -0.002873 0.013302 0.005341 6C 1f-2 -0.003805 -0.011318 0.030328 0.032424 0.010781 0.015711 6C 1f+3 -0.025723 0.011445 0.020027 -0.017245 0.025279 0.009416 6C 1f-3 0.034079 0.009088 -0.021234 0.001973 0.008931 0.014724 7C 1s 0.006308 -0.001341 0.002950 0.004923 -0.009361 -0.008840 7C 2s 0.019547 -0.005895 0.009986 0.015497 -0.027730 -0.026680 7C 3s -0.154834 0.204336 -0.042440 -0.227555 0.248371 0.242186 7C 4s 0.002427 -0.796322 -0.041929 0.679730 -0.423604 -0.037043 7C 5s -0.395815 0.371306 -0.462818 0.971218 -0.260732 0.461881 7C 1pz 0.016585 0.200483 0.098897 0.091016 0.044795 -0.093175 7C 1px -0.119705 0.173174 -0.209476 -0.123038 0.162105 -0.018405 7C 1py 0.017996 -0.202835 -0.054772 -0.051774 -0.046940 -0.078845 7C 2pz -0.572528 -0.213307 -0.795762 -0.422868 0.362273 0.236755 7C 2px 1.475809 -0.967304 2.748310 0.628701 -1.558478 -0.038112 7C 2py 0.186531 0.512839 0.769169 0.092258 -0.128059 0.208352 7C 3pz 0.122434 1.808591 0.287245 1.008821 -0.059200 0.131873 7C 3px 0.495882 0.047570 0.711740 -1.290848 0.763036 -0.000680 7C 3py 0.308925 0.679535 0.531635 -0.049809 0.210226 0.067479 7C 1dz2 0.003438 -0.023232 -0.002732 0.010880 -0.020365 -0.014620 7C 1dxz -0.007578 -0.011101 0.001820 -0.002456 0.001300 -0.006365 7C 1dyz 0.007097 0.009306 0.003561 -0.004118 -0.011681 -0.014011 7C 1dx2y2 -0.006743 -0.024836 0.006983 0.009024 0.003273 0.008670 7C 1dxy -0.002943 -0.003109 -0.014843 -0.003665 0.008509 -0.012981 7C 2dz2 0.209868 -0.275190 0.504033 0.160541 -0.458034 -0.015742 7C 2dxz -0.560299 0.334856 -0.710258 -0.340105 0.847396 -0.007631 7C 2dyz -0.053724 0.093204 -0.029986 0.003720 0.087318 -0.065667 7C 2dx2y2 0.084230 -0.424862 -0.289087 0.072151 -0.112429 -0.147884 7C 2dxy -0.378757 0.053323 -0.425620 -0.197530 0.593454 -0.021580 7C 1f0 0.004164 -0.023987 0.009003 -0.009097 -0.007707 -0.002443 7C 1f+1 -0.001752 -0.014440 -0.011373 0.028789 0.002726 -0.011607 7C 1f-1 -0.021689 0.001008 -0.032053 0.003964 0.020704 -0.003747 7C 1f+2 -0.020762 0.014639 -0.041902 -0.003167 0.009660 0.004348 7C 1f-2 0.004390 0.003876 0.028185 0.019339 0.012065 0.004132 7C 1f+3 -0.023400 0.009186 -0.016790 0.008567 0.024844 0.015396 7C 1f-3 -0.016490 0.012593 -0.040586 0.002830 0.017310 0.001597 8C 1s 0.012232 0.003413 -0.007545 0.000363 -0.003661 0.000467 8C 2s 0.032503 0.008549 -0.019119 0.003012 -0.015083 -0.002108 8C 3s -0.205345 -0.076070 0.110371 -0.163157 0.164857 0.050579 8C 4s 1.677827 0.433747 -0.996264 0.240938 -0.240959 0.497270 8C 5s -4.451685 -0.236698 3.116566 2.639110 0.659133 -2.289475 8C 1pz -0.070241 0.092825 0.080590 0.095125 -0.108335 -0.066103 8C 1px 0.264195 0.032605 -0.116562 -0.157159 -0.075492 0.042995 8C 1py 0.175882 0.124553 -0.026014 -0.040391 -0.037588 0.073943 8C 2pz 0.793440 -0.272860 -0.823089 -0.489263 0.578377 0.409515 8C 2px -1.941108 -0.275500 0.809884 0.864574 0.327236 -0.485282 8C 2py -1.491410 -0.582379 0.427972 0.369834 0.103394 -0.415562 8C 3pz 0.130923 0.062073 -0.234532 -0.049990 -0.276105 0.055771 8C 3px 0.614860 0.192757 -0.268659 -0.602481 -0.117171 0.261391 8C 3py -0.009232 0.413185 0.169756 0.234140 -0.124440 -0.082329 8C 1dz2 -0.010360 -0.014899 -0.000132 0.007498 0.019433 -0.010169 8C 1dxz -0.074136 -0.029963 0.014995 0.011302 0.014177 -0.016664 8C 1dyz -0.049907 -0.002148 0.040010 0.020086 -0.003837 -0.004502 8C 1dx2y2 -0.005034 -0.015252 -0.006174 -0.011091 0.007661 0.017535 8C 1dxy 0.022392 -0.004344 -0.050768 -0.013283 0.026584 0.017010 8C 2dz2 0.001617 0.034162 0.046902 -0.066358 -0.115646 0.021283 8C 2dxz -0.533784 -0.090420 0.179305 0.203470 0.100791 -0.157854 8C 2dyz -0.263317 0.013236 0.155184 0.225412 0.268061 -0.127395 8C 2dx2y2 0.227621 0.038709 -0.156431 -0.031271 0.122446 0.052125 8C 2dxy 0.330019 -0.045692 -0.294959 -0.242558 -0.012474 0.189327 8C 1f0 0.004672 0.019157 0.035796 0.009324 -0.010682 -0.010883 8C 1f+1 -0.013866 0.012016 0.006639 0.000895 -0.007413 -0.002669 8C 1f-1 -0.003369 -0.013638 -0.006140 0.005176 0.007668 -0.005027 8C 1f+2 -0.000773 0.001039 -0.017742 0.012325 0.004789 -0.001064 8C 1f-2 0.023641 0.008024 -0.007770 0.012741 0.010366 0.011211 8C 1f+3 -0.012977 0.003939 0.022067 0.009263 -0.010683 -0.009138 8C 1f-3 0.048675 0.012791 -0.009907 -0.006022 -0.023422 0.010989 9C 1s 0.001349 0.006997 0.005396 -0.000739 -0.000605 -0.000403 9C 2s 0.009888 0.021195 0.018270 -0.002272 -0.005989 -0.002045 9C 3s -0.107463 -0.269133 -0.179117 0.064661 0.023117 0.006687 9C 4s -0.109648 0.515107 0.317506 -0.500766 0.484576 0.117385 9C 5s 0.197927 -2.828359 -0.970493 -1.299281 -0.419636 -0.763639 9C 1pz 0.071660 -0.242338 -0.031369 -0.107907 -0.073746 -0.091785 9C 1px 0.043137 -0.022114 0.079967 0.189072 -0.101944 0.046330 9C 1py 0.019359 0.315661 0.031837 0.074055 0.008343 0.007505 9C 2pz -0.393946 1.747428 0.492949 0.709004 0.363083 0.544480 9C 2px -0.108100 -0.314846 -0.399990 -1.216262 0.368907 -0.370008 9C 2py -0.016596 -2.093162 -0.239171 -0.701142 -0.057229 -0.285835 9C 3pz 0.135724 -0.100258 0.066623 -0.079329 -0.035279 -0.055290 9C 3px -0.157351 0.005920 0.125356 0.625108 -0.225538 0.134419 9C 3py -0.037879 0.900536 0.022169 0.387371 0.098232 0.100700 9C 1dz2 0.008732 0.037466 0.018800 0.012531 0.004344 -0.000116 9C 1dxz -0.003408 -0.005385 -0.023637 -0.042046 -0.004338 -0.016661 9C 1dyz 0.007775 0.027094 0.011250 0.019082 -0.015505 -0.002140 9C 1dx2y2 -0.010822 0.125361 0.027741 0.035377 0.011356 0.035936 9C 1dxy 0.006878 -0.026337 -0.015774 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-0.056327 -0.076900 3C 1f0 0.014423 0.009652 0.021772 -0.012420 -0.004449 -0.013031 3C 1f+1 -0.007939 -0.004855 0.009826 0.000542 0.002063 -0.001623 3C 1f-1 -0.002471 0.012294 -0.014718 0.004168 -0.003574 0.002108 3C 1f+2 0.023498 0.022909 -0.003159 0.000453 -0.011050 0.005595 3C 1f-2 0.055020 0.037616 0.002148 0.002433 -0.002004 0.002261 3C 1f+3 -0.014928 -0.009744 0.001594 -0.020234 -0.004818 -0.018294 3C 1f-3 0.027807 -0.011241 0.005031 -0.031124 -0.012502 -0.016833 4C 1s 0.009764 0.006767 -0.004273 0.000021 0.001523 0.000715 4C 2s 0.033269 0.020980 -0.010941 0.000326 0.006340 0.004423 4C 3s -0.525781 -0.306404 0.068802 -0.056853 -0.109610 -0.098997 4C 4s 1.859843 0.936735 -0.178790 0.507316 0.479938 0.369555 4C 5s -0.395568 -0.478856 -0.009361 0.277520 -0.514072 -0.042300 4C 1pz -0.032264 0.128953 -0.093448 -0.056006 0.054433 -0.078149 4C 1px -0.095659 -0.031896 0.033123 0.135258 -0.021424 0.160437 4C 1py 0.072400 -0.119636 -0.104952 0.050953 0.053570 0.081685 4C 2pz 0.495286 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0.082961 0.485436 -0.519803 -0.063968 4C 1dz2 -0.001170 -0.005116 0.005459 -0.005999 0.013953 -0.013635 4C 1dxz 0.012146 -0.005958 -0.003161 -0.009796 0.010055 0.015608 4C 1dyz 0.011521 0.001629 -0.003054 0.003744 0.014764 -0.004955 4C 1dx2y2 0.006573 -0.006022 -0.001974 -0.001094 0.010278 0.001426 4C 1dxy -0.015311 -0.003184 0.003576 -0.012332 -0.003289 0.023642 4C 2dz2 -0.194172 -0.155795 0.043072 -0.204086 0.221900 -0.414092 4C 2dxz 0.211691 0.197828 -0.115845 0.126136 0.242044 0.565184 4C 2dyz 0.026146 -0.049700 -0.042661 -0.171677 0.388576 0.090889 4C 2dx2y2 -0.065495 -0.025778 0.025404 0.028452 -0.304523 0.231372 4C 2dxy 0.245216 0.136845 0.002032 0.149904 0.177545 0.524705 4C 1f0 -0.012940 0.005693 0.002219 0.012540 0.002184 -0.006559 4C 1f+1 0.010940 0.007357 0.001159 0.016895 0.002911 -0.030716 4C 1f-1 -0.011782 0.002235 0.002670 0.043511 0.003616 -0.040390 4C 1f+2 -0.002418 -0.010060 0.005965 0.003769 0.009414 -0.016636 4C 1f-2 0.010370 0.004156 -0.007502 0.009575 -0.004464 0.004132 4C 1f+3 -0.018803 -0.006692 0.006616 0.018094 -0.007172 -0.033884 4C 1f-3 -0.015279 -0.012724 -0.000579 -0.005257 -0.010726 -0.044365 5C 1s -0.000509 0.000685 -0.002172 0.001405 -0.008977 -0.002736 5C 2s -0.002280 0.003085 -0.005992 0.005416 -0.030177 -0.008959 5C 3s 0.003652 -0.002387 0.146946 0.006904 0.360061 0.219728 5C 4s -0.025500 -0.158232 -0.668202 -0.051535 -1.103986 -0.920133 5C 5s -0.056745 -0.487402 -0.708673 -0.756835 0.477096 -0.092778 5C 1pz 0.102071 0.041990 0.006019 0.007438 -0.223985 -0.032641 5C 1px -0.281207 0.040259 0.074772 -0.006779 -0.062933 0.187451 5C 1py -0.020558 -0.005065 0.025690 -0.047056 0.230261 0.038148 5C 2pz -0.811233 -0.086303 0.009142 0.347298 1.329049 0.711575 5C 2px 2.520144 -0.176569 -0.285869 0.351508 0.025446 -2.659063 5C 2py 0.323675 -0.056062 -0.144326 -0.376100 -1.443749 -0.359854 5C 3pz -0.433928 0.168951 0.531785 0.340366 0.713024 0.331169 5C 3px 0.713752 0.155839 -0.261359 -0.179222 0.263878 -0.959995 5C 3py 0.358092 -0.311666 -0.571888 -0.445711 -1.102329 -0.132348 5C 1dz2 0.002115 0.006377 0.010441 -0.005998 -0.002016 0.000265 5C 1dxz 0.000454 -0.019002 -0.019048 -0.007521 -0.004365 0.001512 5C 1dyz 0.003379 0.001192 0.000798 0.000290 0.011739 -0.003054 5C 1dx2y2 0.004400 -0.005849 -0.005124 -0.013137 0.003432 -0.016984 5C 1dxy -0.006655 -0.015479 -0.011218 0.012669 0.006543 0.014647 5C 2dz2 -0.263052 0.079302 0.051078 -0.130257 0.070139 0.389715 5C 2dxz 0.375334 -0.001543 0.079314 0.082202 -0.432326 -0.398754 5C 2dyz 0.271131 -0.072393 0.054375 0.296911 0.113343 -0.258316 5C 2dx2y2 0.409744 0.021023 0.095161 0.238000 0.046982 -0.561575 5C 2dxy -0.427039 0.135659 -0.019162 -0.247466 0.501772 0.519711 5C 1f0 0.014384 0.004108 0.001936 -0.032443 0.001262 -0.033172 5C 1f+1 -0.017295 0.008273 0.010516 0.014299 0.011728 0.033457 5C 1f-1 0.017946 -0.007731 -0.006753 -0.019480 0.004862 -0.020488 5C 1f+2 0.010049 -0.004455 -0.006488 -0.015846 0.016729 0.011072 5C 1f-2 -0.023584 -0.011115 -0.014914 -0.022697 0.010111 0.024307 5C 1f+3 -0.009247 0.012886 0.017011 0.015356 0.008829 0.042062 5C 1f-3 0.013085 0.023339 0.013323 0.014371 0.005027 -0.007710 6C 1s 0.000513 0.000691 0.002170 0.001407 -0.008974 0.002721 6C 2s 0.002294 0.003101 0.005981 0.005423 -0.030169 0.008919 6C 3s -0.003829 -0.002856 -0.146909 0.006811 0.360022 -0.219124 6C 4s 0.025943 -0.156023 0.668615 -0.051256 -1.104100 0.918775 6C 5s 0.055752 -0.485012 0.710041 -0.756919 0.476769 0.091886 6C 1pz 0.101965 -0.042042 0.006203 -0.007473 0.223998 -0.032984 6C 1px -0.281262 -0.039828 0.074863 0.006708 0.062991 0.187181 6C 1py -0.020518 0.005156 0.025652 0.047033 -0.230235 0.038573 6C 2pz -0.810713 0.086896 0.008337 -0.347737 -1.328606 0.712919 6C 2px 2.520114 0.173886 -0.285803 -0.349772 -0.027185 -2.657660 6C 2py 0.323351 0.055374 -0.144101 0.376354 1.443501 -0.361588 6C 3pz -0.433800 -0.166806 0.532058 -0.340458 -0.713047 0.326553 6C 3px 0.713980 -0.157135 -0.260825 0.180176 -0.264519 -0.959365 6C 3py 0.357898 0.309444 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4C 1dxy -0.020108 -0.003452 -0.013665 0.002873 -0.003613 -0.022325 4C 2dz2 -0.147946 -0.329134 -0.017661 0.176757 -0.409065 0.184504 4C 2dxz 0.284970 0.555979 -0.252468 -0.139165 1.129156 -0.452711 4C 2dyz -0.063553 -0.030287 -0.042362 -0.010411 0.027185 0.020212 4C 2dx2y2 -0.227906 -0.005420 0.012078 -0.189699 -0.300117 -0.286360 4C 2dxy 0.494866 0.445689 0.019000 0.025473 0.529743 -0.152657 4C 1f0 0.003627 0.006925 0.008838 -0.000703 0.024345 0.022444 4C 1f+1 0.030027 0.012077 0.007953 0.006884 0.022541 0.058702 4C 1f-1 0.009593 0.016047 0.025148 0.019299 0.013834 0.001928 4C 1f+2 -0.006169 -0.007893 -0.008072 0.012159 -0.050463 0.028750 4C 1f-2 0.002616 0.006731 0.009334 -0.014442 0.016182 -0.030905 4C 1f+3 -0.022432 0.000823 -0.009250 -0.007501 -0.031772 0.017882 4C 1f-3 -0.029059 -0.008118 -0.048429 0.020390 -0.012719 -0.011683 5C 1s -0.001417 0.003152 -0.000644 -0.000417 -0.000162 0.003273 5C 2s -0.003969 0.009015 -0.003099 -0.000806 0.001505 0.011682 5C 3s 0.135633 -0.105963 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0.004198 5C 1dxy -0.021089 -0.021274 -0.030695 -0.030149 -0.029505 -0.002117 5C 2dz2 0.011960 0.048174 0.093909 -0.042337 0.035555 0.273654 5C 2dxz 0.279043 -0.050490 -0.196495 -0.011037 0.566712 -0.257167 5C 2dyz -0.081762 -0.096805 -0.212880 -0.224749 0.136832 -0.378844 5C 2dx2y2 -0.113519 -0.130372 -0.194082 0.092158 -0.066124 -0.649280 5C 2dxy 0.336296 0.358015 0.433100 0.181924 -0.097066 0.320809 5C 1f0 0.011416 0.010982 -0.010278 0.004050 0.014450 0.006411 5C 1f+1 -0.007751 -0.023222 0.000504 -0.014710 -0.004589 0.058604 5C 1f-1 -0.009420 -0.003350 -0.016547 0.000034 -0.015373 -0.014235 5C 1f+2 -0.008955 -0.014445 -0.017871 0.009380 -0.024896 -0.001776 5C 1f-2 0.005384 -0.006338 -0.004497 0.044636 -0.022278 0.019365 5C 1f+3 0.038378 -0.007499 0.011656 -0.005819 0.054552 0.001984 5C 1f-3 0.000503 0.006586 0.023348 0.000920 -0.027149 0.017251 6C 1s 0.001424 0.003165 -0.000650 0.000435 -0.000164 0.003272 6C 2s 0.003988 0.009057 -0.003119 0.000868 0.001501 0.011681 6C 3s -0.135832 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-0.002829 0.004207 6C 1dxy 0.020955 -0.021409 -0.030585 0.030253 -0.029521 -0.002153 6C 2dz2 -0.011275 0.045935 0.094863 0.042231 0.035586 0.273532 6C 2dxz -0.279342 -0.047778 -0.196636 0.011722 0.566936 -0.256867 6C 2dyz 0.080459 -0.095583 -0.212685 0.225248 0.136831 -0.378899 6C 2dx2y2 0.112041 -0.127238 -0.195839 -0.091842 -0.066125 -0.649011 6C 2dxy -0.334192 0.355501 0.434151 -0.183259 -0.096750 0.320903 6C 1f0 0.011396 -0.011187 0.010327 0.004041 -0.014434 -0.006442 6C 1f+1 -0.007717 0.023429 -0.000602 -0.014682 0.004607 -0.058564 6C 1f-1 -0.009369 0.003252 0.016604 -0.000012 0.015387 0.014223 6C 1f+2 -0.008905 0.014514 0.017903 0.009327 0.024898 0.001776 6C 1f-2 0.005347 0.006426 0.004621 0.044630 0.022259 -0.019385 6C 1f+3 0.038304 0.007687 -0.011837 -0.005791 -0.054596 -0.001978 6C 1f-3 0.000472 -0.006628 -0.023336 0.001031 0.027166 -0.017264 7C 1s 0.000880 -0.002214 -0.000500 0.002346 0.000482 -0.002653 7C 2s 0.002745 -0.006586 -0.003111 0.007911 0.002638 -0.006833 7C 3s 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34O 1f0 0.003221 -0.001373 -0.005284 -0.005390 -0.000721 0.006153 34O 1f+1 0.010167 0.004057 -0.003200 -0.005495 -0.008344 -0.005514 34O 1f-1 -0.003297 -0.003281 -0.001454 -0.000217 0.004080 -0.000951 34O 1f+2 -0.001827 -0.004983 -0.003716 -0.001143 0.003537 -0.002211 34O 1f-2 0.000503 -0.004636 -0.004744 -0.001764 -0.000034 -0.002436 34O 1f+3 0.007707 0.009923 -0.002768 -0.004389 -0.009236 -0.011286 34O 1f-3 -0.003972 -0.007693 -0.000444 0.009180 0.002753 0.005151 35O 1s 0.000874 -0.004560 -0.005317 -0.004164 0.001879 0.001713 35O 2s 0.004385 -0.012561 -0.015336 -0.011898 0.002439 0.007029 35O 3s -0.053473 0.046749 0.059189 0.046762 0.062268 -0.080276 35O 4s 0.121194 -0.001578 0.268611 0.144227 -0.596232 0.291104 35O 5s 1.739468 -1.525094 -2.719639 -2.087220 0.109198 1.293215 35O 1pz -0.004786 0.022282 0.050443 0.034676 -0.019761 -0.037555 35O 1px 0.039980 -0.001728 -0.059530 -0.020269 -0.011810 0.019895 35O 1py 0.008347 0.003709 -0.001875 0.007123 -0.016136 0.000403 35O 2pz 0.007655 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0.019314 0.695644 2C 2dx2y2 -0.028606 0.002704 -0.060676 -0.038225 -0.063409 -0.152449 2C 2dxy 0.080731 0.007573 0.006866 0.066914 0.031066 0.170293 2C 1f0 -0.003911 -0.019323 -0.019522 0.012980 -0.058065 0.003648 2C 1f+1 0.024476 0.005294 0.007507 0.025332 -0.006523 0.014348 2C 1f-1 0.043525 0.053126 -0.031841 0.053702 -0.002636 0.045594 2C 1f+2 -0.036589 -0.067290 0.043751 -0.075713 0.015869 -0.040047 2C 1f-2 0.016082 0.022474 -0.061172 0.051363 -0.035041 0.035446 2C 1f+3 -0.009096 -0.015488 -0.061693 0.014169 -0.072674 0.017819 2C 1f-3 -0.025718 -0.031736 0.007138 -0.039162 0.012362 -0.005750 3C 1s -0.010755 0.013561 0.005951 -0.013932 -0.007055 0.010532 3C 2s -0.044003 0.059643 0.026368 -0.061033 -0.024272 0.046662 3C 3s 0.404160 -0.577255 -0.271523 0.627235 0.160312 -0.992244 3C 4s -0.180626 -0.041801 0.214257 -0.214663 -0.073004 3.634397 3C 5s 0.356796 -0.352030 0.664130 0.118597 1.117879 0.041432 3C 1pz 0.078593 -0.171722 -0.048923 0.128014 -0.017166 -0.134600 3C 1px 0.097540 -0.118073 -0.038285 0.089318 0.042053 -0.105179 3C 1py -0.157972 0.148698 0.116899 -0.162993 -0.106085 0.212298 3C 2pz -0.099052 0.789454 0.040530 -0.438316 0.573194 1.328102 3C 2px -0.429449 0.874468 0.332105 -0.479009 -0.145930 0.413817 3C 2py 0.835720 -0.280918 -0.703488 0.725888 0.598356 -1.978834 3C 3pz -0.003040 -0.302548 0.146705 0.123137 -0.187384 0.128564 3C 3px -0.245054 0.336521 0.346880 -0.511140 -0.245988 0.436793 3C 3py -0.054858 -0.119964 0.095801 0.042998 -0.322986 -0.071090 3C 1dz2 0.011031 0.006738 0.024551 -0.006798 -0.005328 0.003932 3C 1dxz -0.042282 -0.028192 0.047840 -0.038774 -0.076162 0.045421 3C 1dyz 0.024510 -0.038896 -0.028219 0.039672 0.041831 0.053449 3C 1dx2y2 -0.008207 -0.043973 0.020070 0.026983 -0.029353 0.002073 3C 1dxy -0.010388 -0.075295 0.027539 0.032086 -0.055914 -0.009999 3C 2dz2 -0.026414 0.078948 -0.085515 -0.022190 0.077448 -0.072715 3C 2dxz -0.039518 -0.005251 0.093894 -0.038909 0.068683 0.319892 3C 2dyz 0.251268 -0.201322 -0.049772 0.120210 -0.024099 -0.959876 3C 2dx2y2 0.115840 -0.079309 -0.038783 0.066020 0.024611 -0.374628 3C 2dxy -0.069327 -0.042540 -0.124199 0.000055 -0.097665 -0.448297 3C 1f0 -0.061041 -0.011247 0.050228 -0.022085 -0.084417 -0.018354 3C 1f+1 0.005185 0.010134 0.009601 -0.006202 -0.008907 0.006455 3C 1f-1 -0.005631 0.013539 -0.014459 -0.003205 0.014868 -0.012762 3C 1f+2 -0.022207 0.062785 0.018079 -0.032703 -0.002529 -0.037129 3C 1f-2 -0.069984 0.075840 0.037052 -0.087163 -0.044274 -0.039986 3C 1f+3 -0.013361 -0.017067 0.029069 -0.013206 -0.029001 0.032804 3C 1f-3 -0.009501 -0.046678 0.034847 0.004644 -0.043667 0.021757 4C 1s -0.003361 -0.000646 0.002818 0.001137 0.001424 -0.003123 4C 2s -0.010929 -0.001035 0.009212 0.003508 0.002082 -0.011710 4C 3s -0.108187 -0.500349 0.141012 -0.576662 0.236423 0.581737 4C 4s 0.787284 2.933453 -1.058785 3.164411 -1.496775 -3.086820 4C 5s 1.287479 0.973937 -0.711070 0.572743 0.191663 -0.835489 4C 1pz -0.109321 -0.200464 0.171391 -0.245436 0.064907 -0.217004 4C 1px -0.080730 -0.030626 -0.003005 0.029140 -0.001407 -0.011935 4C 1py -0.119778 -0.085266 0.164522 -0.194190 0.019797 -0.114574 4C 2pz -0.012886 1.179488 -0.806835 1.714474 -0.205211 1.713100 4C 2px 1.111812 -0.390731 -0.394845 0.066248 -0.124186 -0.306811 4C 2py 0.496363 0.494355 -0.741740 1.163366 -0.011352 0.825547 4C 3pz -1.035449 -0.698994 -0.358920 -1.125089 -0.158601 0.290378 4C 3px -0.217847 -0.516778 0.058449 -0.292191 0.514274 -0.212444 4C 3py -0.671437 -0.477921 0.099395 -0.788153 0.135914 -0.030793 4C 1dz2 -0.012612 -0.015623 0.012756 -0.046469 0.024172 -0.008375 4C 1dxz -0.016473 -0.011913 -0.020164 -0.019974 -0.016534 0.003957 4C 1dyz -0.011859 -0.042399 0.012254 -0.041800 0.007163 -0.019725 4C 1dx2y2 -0.010187 0.013090 -0.038331 0.004341 -0.056616 0.011428 4C 1dxy 0.006466 0.020463 0.028336 -0.015620 0.032731 -0.014808 4C 2dz2 -0.306447 0.005466 0.059728 -0.209346 -0.001767 -0.149969 4C 2dxz 0.441574 -0.390754 0.192956 -0.475104 0.102235 -0.353664 4C 2dyz 0.149877 -0.022928 0.168052 -0.172938 -0.105971 -0.630729 4C 2dx2y2 0.185812 0.459933 -0.146672 0.469157 0.044956 -0.005381 4C 2dxy 0.398694 0.112307 -0.383361 0.214366 -0.257266 -0.369350 4C 1f0 0.004693 -0.028806 0.042518 -0.034183 0.003527 0.012615 4C 1f+1 -0.008001 -0.035455 0.012609 -0.048686 -0.011468 0.027907 4C 1f-1 -0.057014 -0.061884 0.029430 -0.049968 0.025499 0.055807 4C 1f+2 0.013437 0.049722 -0.032308 0.056017 -0.037656 -0.027727 4C 1f-2 -0.022739 -0.030681 0.009370 -0.005995 0.020061 0.001222 4C 1f+3 0.009694 0.018479 0.035129 -0.012236 0.007259 0.010287 4C 1f-3 -0.036395 -0.013934 0.006423 -0.030396 0.025965 0.015829 5C 1s -0.005722 -0.000809 -0.002331 0.002275 0.000466 -0.004179 5C 2s -0.017791 -0.004945 -0.008026 0.008800 0.002794 -0.017264 5C 3s -0.110781 0.624951 0.361958 -0.686626 -0.321415 0.639503 5C 4s 1.096421 -3.517223 -1.684543 3.657605 1.701362 -3.303298 5C 5s 1.008017 -0.633161 -0.599062 0.601722 -0.027416 -0.242330 5C 1pz -0.070219 0.203179 0.081031 -0.077476 -0.083854 -0.248827 5C 1px -0.105478 0.006535 -0.084390 -0.035353 -0.036032 -0.026810 5C 1py 0.152112 -0.105253 -0.124560 0.155539 0.132983 0.204521 5C 2pz -0.099677 -0.947174 -0.691444 0.470894 0.465399 2.086211 5C 2px 0.937001 0.252768 1.680370 0.403073 0.152882 -0.444800 5C 2py -0.193174 0.656540 0.607803 -0.722763 -0.751670 -2.041541 5C 3pz -0.231998 0.437298 0.454907 -0.746505 -0.148620 0.345908 5C 3px -0.235562 0.770463 0.404423 -0.375585 0.053618 -0.237975 5C 3py 0.173337 -0.318717 -0.789234 0.865146 0.183902 -0.410511 5C 1dz2 -0.001362 0.006650 -0.021646 -0.015025 0.019368 0.009715 5C 1dxz -0.030388 0.003152 0.018186 -0.033638 -0.048065 0.006457 5C 1dyz 0.014239 -0.022572 -0.009409 0.045796 0.021665 0.011600 5C 1dx2y2 -0.001539 -0.035686 -0.011751 0.008349 0.011713 0.000568 5C 1dxy -0.006826 -0.043860 0.012215 0.013130 -0.018188 0.012784 5C 2dz2 -0.347267 0.150598 -0.229002 -0.279686 -0.037685 0.253357 5C 2dxz 0.288963 0.366323 0.342681 -0.144641 -0.049147 -0.619839 5C 2dyz -0.029546 0.280099 0.526831 -0.193274 -0.121353 0.481479 5C 2dx2y2 0.391901 -0.258114 0.217558 0.404509 0.297395 -0.068332 5C 2dxy -0.258915 -0.141983 -0.703112 0.078183 0.204740 0.898065 5C 1f0 0.054064 -0.023266 0.009280 0.016378 0.017534 -0.035697 5C 1f+1 -0.000649 0.000600 0.033183 -0.050248 -0.025480 0.025631 5C 1f-1 0.017202 -0.023463 -0.012937 0.016907 0.015299 -0.009768 5C 1f+2 0.014599 -0.037364 -0.040877 0.042748 0.016181 -0.026199 5C 1f-2 0.042689 -0.070298 -0.070280 0.062128 0.037979 -0.021044 5C 1f+3 -0.033180 0.052985 -0.011121 -0.053230 -0.016475 0.049498 5C 1f-3 0.034521 -0.038505 0.005319 0.017443 0.017899 -0.003588 6C 1s -0.005721 0.000822 -0.002327 -0.002281 -0.000463 0.004175 6C 2s -0.017783 0.004984 -0.008010 -0.008819 -0.002781 0.017258 6C 3s -0.112043 -0.624572 0.360616 0.687521 0.321140 -0.638644 6C 4s 1.103622 3.514064 -1.677243 -3.661787 -1.700187 3.298657 6C 5s 1.009387 0.630659 -0.597530 -0.603311 0.027381 0.240189 6C 1pz 0.070706 0.203043 -0.080692 -0.077748 -0.083752 -0.248661 6C 1px 0.105457 0.006107 0.084406 -0.035289 -0.036255 -0.026977 6C 1py -0.152332 -0.104959 0.124261 0.155845 0.132838 0.204283 6C 2pz 0.097705 -0.948178 0.689401 0.472546 0.464329 2.084503 6C 2px -0.936792 0.257654 -1.680024 0.401001 0.155790 -0.444311 6C 2py 0.194421 0.656610 -0.606081 -0.724190 -0.750802 -2.039490 6C 3pz 0.232923 0.435697 -0.453618 -0.748195 -0.148162 0.344733 6C 3px 0.237015 0.769442 -0.402732 -0.376841 0.053900 -0.239350 6C 3py -0.173895 -0.317055 0.787640 0.867591 0.183168 -0.408899 6C 1dz2 -0.001384 -0.006628 -0.021708 0.014999 -0.019354 -0.009707 6C 1dxz -0.030390 -0.003118 0.018192 0.033650 0.047997 -0.006619 6C 1dyz 0.014276 0.022548 -0.009329 -0.045816 -0.021632 -0.011485 6C 1dx2y2 -0.001465 0.035694 -0.011706 -0.008370 -0.011697 -0.000528 6C 1dxy -0.006691 0.043858 0.012321 -0.013130 0.018189 -0.012731 6C 2dz2 -0.347607 -0.149284 -0.229365 0.279396 0.038239 -0.252815 6C 2dxz 0.288189 -0.367497 0.341693 0.145302 0.048363 0.619092 6C 2dyz -0.030057 -0.280484 0.526335 0.194172 0.120761 -0.480498 6C 2dx2y2 0.392420 0.256682 0.217940 -0.404327 -0.298006 0.068478 6C 2dxy -0.258880 0.143708 -0.702748 -0.079196 -0.203511 -0.896914 6C 1f0 -0.054121 -0.023119 -0.009292 0.016373 0.017540 -0.035681 6C 1f+1 0.000629 0.000596 -0.033141 -0.050307 -0.025502 0.025568 6C 1f-1 -0.017257 -0.023418 0.012897 0.016951 0.015294 -0.009766 6C 1f+2 -0.014682 -0.037347 0.040775 0.042829 0.016154 -0.026127 6C 1f-2 -0.042824 -0.070234 0.070142 0.062270 0.037928 -0.020942 6C 1f+3 0.033301 0.052847 0.011242 -0.053253 -0.016474 0.049498 6C 1f-3 -0.034616 -0.038408 -0.005370 0.017458 0.017888 -0.003571 7C 1s -0.003363 0.000656 0.002819 -0.001132 -0.001424 0.003131 7C 2s -0.010938 0.001067 0.009216 -0.003492 -0.002081 0.011742 7C 3s -0.106681 0.500208 0.140283 0.576806 -0.236427 -0.581203 7C 4s 0.778940 -2.933171 -1.054753 -3.165521 1.496783 3.082547 7C 5s 1.284893 -0.976816 -0.710229 -0.574021 -0.191955 0.832589 7C 1pz 0.108781 -0.200664 -0.170978 -0.245833 0.065066 -0.216802 7C 1px 0.080716 -0.030769 0.002899 0.029172 -0.001547 -0.012225 7C 1py 0.119517 -0.085469 -0.164260 -0.194527 0.019906 -0.114564 7C 2pz 0.016261 1.179338 0.804156 1.716489 -0.206451 1.710616 7C 2px -1.113536 -0.388914 0.394466 0.066261 -0.122991 -0.304000 7C 2py -0.495089 0.495189 0.740046 1.164716 -0.011700 0.825308 7C 3pz 1.033490 -0.700118 0.360422 -1.123613 -0.159224 0.292136 7C 3px 0.216056 -0.517023 -0.058154 -0.292331 0.514161 -0.212810 7C 3py 0.669869 -0.478371 -0.098340 -0.787784 0.135730 -0.029835 7C 1dz2 -0.012564 0.015637 0.012670 0.046478 -0.024204 0.008295 7C 1dxz -0.016455 0.011972 -0.020203 0.019943 0.016513 -0.004085 7C 1dyz -0.011748 0.042416 0.012214 0.041830 -0.007199 0.019594 7C 1dx2y2 -0.010236 -0.013018 -0.038314 -0.004403 0.056637 -0.011447 7C 1dxy 0.006419 -0.020504 0.028265 0.015648 -0.032738 0.014840 7C 2dz2 -0.306580 -0.004763 0.059293 0.209328 0.001930 0.150171 7C 2dxz 0.442802 0.389718 0.192373 0.475689 -0.103186 0.352210 7C 2dyz 0.149953 0.022568 0.167802 0.173356 0.105537 0.629382 7C 2dx2y2 0.184636 -0.460382 -0.146106 -0.469558 -0.044854 0.005631 7C 2dxy 0.398315 -0.112706 -0.383080 -0.214728 0.257003 0.367826 7C 1f0 -0.004776 -0.028751 -0.042483 -0.034262 0.003546 0.012592 7C 1f+1 0.007902 -0.035473 -0.012542 -0.048706 -0.011503 0.027846 7C 1f-1 0.056859 -0.061989 -0.029358 -0.050014 0.025488 0.055713 7C 1f+2 -0.013291 0.049717 0.032235 0.056068 -0.037688 -0.027645 7C 1f-2 0.022646 -0.030715 -0.009374 -0.006024 0.020087 0.001222 7C 1f+3 -0.009658 0.018546 -0.035104 -0.012270 0.007272 0.010256 7C 1f-3 0.036366 -0.013996 -0.006362 -0.030395 0.025979 0.015831 8C 1s -0.010782 -0.013537 0.005925 0.013946 0.007046 -0.010535 8C 2s -0.044122 -0.059538 0.026244 0.061097 0.024236 -0.046655 8C 3s 0.405312 0.576197 -0.270337 -0.627849 -0.160016 0.991503 8C 4s -0.180450 0.042335 0.214964 0.214594 0.073036 -3.630291 8C 5s 0.357560 0.353044 0.663412 -0.116051 -1.117589 -0.037250 8C 1pz -0.078976 -0.171502 0.048533 0.128168 -0.017208 -0.134437 8C 1px -0.097771 -0.117831 0.038070 0.089424 0.042028 -0.105059 8C 1py 0.158271 0.148370 -0.116649 -0.163216 -0.105948 0.212240 8C 2pz 0.101008 0.788556 -0.038531 -0.438801 0.572955 1.325840 8C 2px 0.431204 0.873476 -0.330360 -0.479983 -0.145657 0.412621 8C 2py -0.836111 -0.279216 0.703365 0.726951 0.597652 -1.977639 8C 3pz 0.002354 -0.302607 -0.147366 0.122862 -0.187315 0.128146 8C 3px 0.245734 0.335907 -0.346156 -0.511874 -0.245490 0.436877 8C 3py 0.054532 -0.119621 -0.096362 0.043127 -0.322703 -0.069900 8C 1dz2 0.011024 -0.006773 0.024536 0.006844 0.005319 -0.003913 8C 1dxz -0.042189 0.028237 0.047940 0.038814 0.076106 -0.045535 8C 1dyz 0.024580 0.038866 -0.028133 -0.039742 -0.041774 -0.053322 8C 1dx2y2 -0.008098 0.043957 0.020202 -0.026972 0.029364 -0.002043 8C 1dxy -0.010198 0.075250 0.027738 -0.032072 0.055879 0.009978 8C 2dz2 -0.026641 -0.078733 -0.085753 0.022117 -0.077329 0.072774 8C 2dxz -0.039527 0.005282 0.093822 0.039044 -0.068852 -0.319517 8C 2dyz 0.251683 0.200607 -0.049581 -0.120281 0.023943 0.958479 8C 2dx2y2 0.116018 0.078951 -0.038744 -0.066117 -0.024707 0.374139 8C 2dxy -0.069219 0.042761 -0.124078 -0.000281 0.097815 0.447624 8C 1f0 0.060988 -0.011325 -0.050313 -0.022160 -0.084372 -0.018295 8C 1f+1 -0.005168 0.010150 -0.009588 -0.006218 -0.008894 0.006465 8C 1f-1 0.005668 0.013511 0.014508 -0.003190 0.014859 -0.012779 8C 1f+2 0.022339 0.062724 -0.017944 -0.032769 -0.002508 -0.037116 8C 1f-2 0.070130 0.075673 -0.036874 -0.087272 -0.044217 -0.039882 8C 1f+3 0.013299 -0.017059 -0.029120 -0.013236 -0.028964 0.032808 8C 1f-3 0.009369 -0.046648 -0.034985 0.004626 -0.043632 0.021789 9C 1s -0.006037 0.011848 0.007497 0.010591 -0.008541 -0.007419 9C 2s -0.030796 0.053492 0.030636 0.050230 -0.032098 -0.028289 9C 3s 0.308270 -0.512837 -0.186014 -0.387814 0.311417 0.658211 9C 4s 0.428217 -0.503406 -0.728487 -1.229288 -0.500124 -3.076531 9C 5s -1.493886 -0.025864 -0.796605 -0.000345 1.465991 -0.176388 9C 1pz -0.126499 0.164671 0.072835 0.117355 -0.111052 -0.188977 9C 1px -0.037268 0.032920 0.032079 0.017438 -0.055664 -0.024460 9C 1py -0.105585 0.149671 0.065954 0.095486 -0.036194 -0.114175 9C 2pz 0.326265 -0.077945 0.040031 0.178389 0.700424 1.630695 9C 2px 0.022630 -0.265380 -0.741446 -0.399818 0.840213 -0.171630 9C 2py 0.712553 -0.911670 -0.041850 -0.458289 -0.239662 0.672961 9C 3pz 0.204628 0.023962 0.129022 0.089498 -0.281237 0.118560 9C 3px 0.175120 -0.406883 -0.035441 -0.326982 -0.176296 0.321562 9C 3py 0.119810 -0.090403 0.060074 -0.163040 0.275802 0.320347 9C 1dz2 -0.004035 0.043735 0.053632 0.055643 -0.022109 0.037967 9C 1dxz -0.034911 0.033860 -0.057269 0.000274 0.068430 -0.032141 9C 1dyz -0.045164 0.069525 0.010416 0.082713 0.001067 0.036889 9C 1dx2y2 -0.016474 0.036228 -0.027988 -0.004856 0.099851 0.019526 9C 1dxy 0.009471 -0.016288 0.036751 -0.000660 -0.056644 0.011041 9C 2dz2 -0.138697 -0.001712 -0.031126 -0.127527 -0.220224 -0.495234 9C 2dxz 0.048246 -0.054460 -0.055705 -0.043306 -0.009423 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0.578227 0.171382 4C 3pz -0.582354 -0.600159 -0.899522 -0.059934 -1.052740 1.919888 4C 3px 0.108364 -0.176694 0.062843 0.825019 -0.045657 0.198918 4C 3py -0.342181 -0.521113 -0.595577 0.260742 -0.520380 1.216240 4C 1dz2 -0.026779 -0.000427 0.006356 -0.008569 -0.029916 -0.026611 4C 1dxz -0.043328 -0.001707 0.013932 0.008299 0.008064 -0.008316 4C 1dyz -0.044994 0.005344 -0.041188 -0.005688 -0.004888 -0.027092 4C 1dx2y2 -0.006759 0.015652 0.028220 0.002008 -0.006289 0.035642 4C 1dxy 0.015052 0.010683 0.009279 0.001671 0.013311 -0.040274 4C 2dz2 0.044857 0.388899 -0.772545 -0.861729 -0.372047 -0.198598 4C 2dxz -0.475190 0.238729 0.353344 1.002488 0.695739 -0.101129 4C 2dyz -0.364158 0.860573 -0.127837 -0.412383 -0.234338 -0.576259 4C 2dx2y2 0.148451 -0.181427 -0.080304 0.115004 0.201345 -0.100587 4C 2dxy -0.370718 0.261112 0.330968 0.740373 0.623810 -0.394025 4C 1f0 0.000310 -0.021465 0.020569 0.016756 -0.015594 0.046733 4C 1f+1 0.011978 -0.029776 0.002995 0.011103 0.003257 0.038092 4C 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0.006286 -0.006260 -0.019235 6C 1s 0.007784 0.007028 0.001842 -0.000055 0.000919 0.000108 6C 2s 0.028330 0.025456 0.006186 -0.000209 0.001251 -0.000942 6C 3s -0.052431 -0.785030 -0.131491 0.009100 -0.208405 0.178487 6C 4s -0.947570 3.849365 0.590324 -0.149948 1.314815 -1.372963 6C 5s -0.576474 0.584599 0.178046 0.668381 0.035813 -1.439746 6C 1pz -0.020759 -0.009765 -0.036470 -0.017047 -0.016266 0.223817 6C 1px 0.007584 0.121280 -0.047672 0.028136 0.049978 -0.267380 6C 1py -0.056621 -0.033023 0.038310 0.059232 -0.098929 -0.176552 6C 2pz 0.758232 0.054640 -0.003812 0.696509 0.261583 -1.051410 6C 2px -0.375881 -1.263599 1.712151 -1.901002 -1.619797 1.767795 6C 2py -0.359210 0.284274 -0.033697 -0.786748 0.811220 0.764207 6C 3pz 0.690674 0.873329 -0.030790 0.388309 0.057459 0.640896 6C 3px 0.210603 0.362336 0.279502 -1.232781 -0.568744 0.884003 6C 3py -0.746806 -1.082852 0.012848 -0.392951 0.138990 -0.940384 6C 1dz2 -0.001622 -0.024905 0.005932 -0.001609 0.013503 0.010965 6C 1dxz -0.020016 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0.217299 0.091064 6C 2dxz -0.279835 0.018101 0.181793 -0.254993 0.134531 -0.042167 6C 2dyz -0.288576 -0.579474 0.353950 0.120977 -0.366137 0.642870 6C 2dx2y2 0.001229 -0.516054 -0.502406 0.191805 -0.195750 0.040349 6C 2dxy 0.326905 -0.160057 0.035788 0.007529 0.125178 0.064165 6C 1f0 -0.005985 -0.020064 0.009879 0.008736 0.010973 0.004594 6C 1f+1 0.026602 0.002281 -0.032141 0.006424 0.001996 -0.026051 6C 1f-1 -0.006986 0.046838 0.014254 0.032801 -0.041998 0.031503 6C 1f+2 -0.022180 -0.045959 0.015555 -0.025807 0.002505 -0.001527 6C 1f-2 -0.059329 -0.028729 0.055457 0.011605 -0.044856 0.043877 6C 1f+3 0.011977 0.048814 -0.054849 0.018920 -0.005697 -0.033257 6C 1f-3 -0.022682 -0.012475 0.050001 -0.022095 -0.012101 0.004557 7C 1s -0.003369 -0.006528 -0.006572 -0.005673 -0.003993 0.000459 7C 2s -0.011026 -0.023532 -0.025918 -0.021482 -0.015384 -0.004472 7C 3s 0.520954 0.856465 -0.399301 0.151190 0.505174 0.365632 7C 4s -2.401692 -4.439720 3.485170 -0.094378 -2.601049 -2.295487 7C 5s 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0.436416 -0.451469 -0.080974 -0.654542 -0.265040 3C 2px -0.131540 0.133523 -0.998538 -0.443821 -0.759394 0.029035 3C 2py 0.350846 -0.404002 0.704290 0.612612 1.047819 -0.336412 3C 3pz 0.071333 0.126535 -0.339602 -0.712322 -0.575873 -0.204231 3C 3px -0.027410 0.157988 -0.353440 -0.146626 -0.139450 -0.056055 3C 3py -0.088999 -0.207543 0.506780 0.635881 0.711161 0.336007 3C 1dz2 -0.003517 0.014108 0.015269 0.019653 -0.007462 -0.021940 3C 1dxz -0.096322 -0.057133 0.080558 0.063426 0.064832 0.023696 3C 1dyz -0.045300 -0.047719 -0.004931 0.031182 0.036857 0.004916 3C 1dx2y2 -0.037218 -0.019712 -0.033197 -0.051041 -0.007563 -0.030686 3C 1dxy 0.055616 0.064730 -0.079038 -0.118490 -0.088687 -0.027745 3C 2dz2 0.020306 -0.011890 0.128610 0.134872 0.165364 -0.054033 3C 2dxz 0.310359 0.299296 -0.407702 -0.285453 -0.483530 -0.115987 3C 2dyz 0.301230 -0.072885 0.520095 0.173899 0.321886 0.036644 3C 2dx2y2 0.208388 0.009385 0.180111 0.234731 0.185661 -0.061181 3C 2dxy -0.121060 -0.326894 0.480448 0.497483 0.633839 0.098720 3C 1f0 0.001988 0.021912 -0.054228 -0.094096 -0.041310 -0.039080 3C 1f+1 0.002563 0.002524 -0.011866 -0.017603 -0.014013 0.011763 3C 1f-1 0.025452 -0.000118 -0.036559 -0.012684 -0.001594 0.021715 3C 1f+2 -0.019644 -0.008395 0.035206 0.045275 0.034164 0.015334 3C 1f-2 -0.012717 -0.007680 0.075875 0.073531 0.043776 0.066323 3C 1f+3 -0.011190 0.012308 -0.015879 0.011820 -0.025065 0.013533 3C 1f-3 -0.049725 -0.026976 0.076635 0.040030 0.040804 0.011126 4C 1s 0.004887 -0.006785 0.005838 -0.011828 -0.008788 0.000003 4C 2s 0.015229 -0.021639 0.017327 -0.037299 -0.028981 -0.002568 4C 3s 0.083822 0.092546 -0.763016 0.512607 0.291619 0.201028 4C 4s -1.075411 0.276819 3.946910 -1.437918 -0.517022 -1.192830 4C 5s -0.555097 -0.122584 1.722511 -2.489467 1.162973 0.869868 4C 1pz 0.012655 0.052179 -0.053837 0.126125 0.001787 -0.140450 4C 1px -0.075453 -0.066654 -0.013128 0.027612 0.089019 0.001234 4C 1py -0.057882 0.008503 -0.072669 0.070266 -0.013539 -0.023399 4C 2pz 0.138440 0.183884 0.402103 0.489418 0.705056 0.248384 4C 2px -0.047920 0.204540 0.354654 -0.182587 -0.999475 0.229367 4C 2py 0.299777 0.224482 0.424273 0.094975 0.229292 0.089779 4C 3pz -0.064744 0.658100 -0.194351 1.690522 1.007427 -0.984749 4C 3px 0.223144 0.184273 -0.031802 0.432067 0.099978 -0.099031 4C 3py 0.097482 0.392395 -0.313326 1.020754 0.615535 -0.365129 4C 1dz2 -0.012726 0.016373 -0.023199 -0.009941 -0.032410 0.054878 4C 1dxz 0.006960 -0.003674 -0.000417 -0.007998 -0.001971 0.032204 4C 1dyz -0.002083 -0.001173 0.030997 -0.036666 -0.015610 -0.025034 4C 1dx2y2 0.002744 0.003099 -0.034233 0.010556 -0.011092 0.048309 4C 1dxy 0.013787 -0.017581 -0.000629 -0.018711 -0.009283 -0.001376 4C 2dz2 -0.002737 -0.335397 -0.042893 -0.147092 0.119861 -0.039888 4C 2dxz -0.416605 0.159409 -0.134043 -0.030140 -0.620762 0.022593 4C 2dyz -0.141550 0.027695 0.142739 -0.063183 -0.172900 -0.142868 4C 2dx2y2 -0.116936 0.157542 0.425609 0.003577 0.070515 -0.080488 4C 2dxy -0.407328 0.264793 0.403344 -0.262298 -0.377948 -0.148351 4C 1f0 0.009733 0.029897 -0.022292 0.022470 -0.005722 -0.048142 4C 1f+1 0.038499 -0.023330 -0.038826 0.003682 0.015679 0.009215 4C 1f-1 0.021821 0.016084 -0.062277 0.085695 0.014653 -0.041970 4C 1f+2 0.023469 0.002475 0.056285 -0.040799 0.047627 -0.038949 4C 1f-2 0.026671 -0.012313 -0.022210 0.025942 0.028867 -0.027129 4C 1f+3 0.013640 -0.018290 -0.006286 0.015606 0.014239 0.034343 4C 1f-3 0.035411 -0.015672 -0.029059 -0.009417 0.007316 0.008545 5C 1s -0.003580 -0.005091 0.016479 0.009609 0.019929 0.000723 5C 2s -0.009354 -0.016632 0.052450 0.031247 0.066973 0.001420 5C 3s -0.192927 0.248284 -1.281775 -0.202461 -0.762914 0.041891 5C 4s 1.534466 -0.940107 5.779574 -0.040664 2.052066 -0.337798 5C 5s 0.505744 -0.186308 2.253331 1.565686 -0.249598 0.252612 5C 1pz -0.014046 0.023758 -0.049082 -0.049440 -0.039332 -0.044346 5C 1px 0.001560 -0.056118 0.036605 -0.026774 0.146389 0.018988 5C 1py -0.052927 0.007008 0.086052 0.081366 0.028605 -0.022432 5C 2pz 0.044615 0.124690 0.082306 -0.790520 -0.452551 -0.040584 5C 2px 0.708942 0.424638 -0.793202 -0.115094 -2.043715 -0.169076 5C 2py 0.146711 -0.419222 0.023227 0.776020 0.896963 0.286458 5C 3pz 0.197632 0.347535 -0.084751 -1.053723 -1.198841 -0.490427 5C 3px 0.020342 0.383995 -0.540380 -0.525257 -1.161902 -0.216992 5C 3py -0.279398 -0.351304 0.381415 1.259365 1.750598 0.453017 5C 1dz2 0.005289 0.004995 -0.030262 -0.003339 -0.022752 0.066978 5C 1dxz -0.001645 -0.001961 0.020209 0.009625 0.003518 0.025126 5C 1dyz 0.002416 -0.008174 -0.026548 -0.029855 -0.002173 -0.018958 5C 1dx2y2 0.004256 -0.017549 -0.032697 0.005713 0.008565 0.043416 5C 1dxy 0.019369 0.021901 -0.046583 -0.014946 -0.001494 0.005625 5C 2dz2 -0.131772 -0.149728 -0.051630 0.335535 0.546191 -0.161153 5C 2dxz 0.298090 0.024229 -0.309207 0.144982 -0.147367 0.087232 5C 2dyz -0.000970 0.304492 -0.821266 -0.217161 -0.735942 0.022915 5C 2dx2y2 0.608265 0.363076 0.077695 -0.334090 -0.814859 -0.204083 5C 2dxy -0.546035 -0.193430 0.206560 -0.245949 0.357072 0.136203 5C 1f0 0.004640 -0.000358 0.029705 0.040897 0.007346 0.005632 5C 1f+1 -0.043405 -0.003015 -0.014212 0.027696 0.024457 0.003490 5C 1f-1 0.028417 -0.033153 0.021927 0.021681 0.015744 0.056382 5C 1f+2 -0.046957 -0.033756 0.078895 0.055210 0.065590 -0.025815 5C 1f-2 0.012691 -0.023664 0.099643 0.018545 0.044133 0.029086 5C 1f+3 -0.034063 -0.017045 -0.059352 -0.010732 0.006370 0.020024 5C 1f-3 -0.005440 -0.022039 0.036565 -0.006420 0.006928 0.009820 6C 1s -0.003592 0.005078 -0.016475 -0.009422 0.020020 0.000704 6C 2s -0.009393 0.016588 -0.052436 -0.030621 0.067270 0.001359 6C 3s -0.192891 -0.247496 1.281848 0.195307 -0.765125 0.042308 6C 4s 1.535538 0.936820 -5.780671 0.059764 2.053408 -0.337703 6C 5s 0.508682 0.184983 -2.254639 -1.567865 -0.235898 0.249308 6C 1pz 0.014040 0.023711 -0.049109 -0.048975 0.039761 0.044267 6C 1px -0.001529 -0.055940 0.036607 -0.027987 -0.146223 -0.019080 6C 1py 0.052934 0.006909 0.086050 0.080972 -0.029319 0.022612 6C 2pz -0.044646 0.124785 0.082563 -0.785549 0.459395 0.039072 6C 2px -0.710642 0.422593 -0.792524 -0.099609 2.045328 0.169140 6C 2py -0.146260 -0.418454 0.022935 0.767408 -0.903929 -0.285076 6C 3pz -0.197679 0.346870 -0.084594 -1.040004 1.207973 0.487966 6C 3px -0.021149 0.383373 -0.540062 -0.513767 1.166819 0.215811 6C 3py 0.279562 -0.350515 0.381002 1.239969 -1.761743 -0.450110 6C 1dz2 0.005297 -0.005030 0.030246 0.003090 -0.022800 0.066991 6C 1dxz -0.001616 0.001968 -0.020209 -0.009597 0.003595 0.025091 6C 1dyz 0.002363 0.008192 0.026556 0.029742 -0.002428 -0.018900 6C 1dx2y2 0.004213 0.017506 0.032696 -0.005724 0.008604 0.043420 6C 1dxy 0.019382 -0.021897 0.046572 0.014924 -0.001622 0.005637 6C 2dz2 -0.132351 0.149767 0.051889 -0.330523 0.549140 -0.161652 6C 2dxz 0.298196 -0.024195 0.309063 -0.145612 -0.146091 0.086830 6C 2dyz -0.000822 -0.303592 0.821294 0.210859 -0.738175 0.023277 6C 2dx2y2 0.609180 -0.362247 -0.077931 0.327571 -0.817863 -0.203551 6C 2dxy -0.546537 0.192872 -0.206318 0.247731 0.354984 0.136772 6C 1f0 -0.004660 -0.000367 0.029717 0.040743 -0.007701 -0.005554 6C 1f+1 0.043430 -0.003003 -0.014235 0.027520 -0.024680 -0.003455 6C 1f-1 -0.028410 -0.033111 0.021936 0.021523 -0.015953 -0.056347 6C 1f+2 0.046964 -0.033725 0.078878 0.054610 -0.066064 0.025902 6C 1f-2 -0.012694 -0.023601 0.099648 0.018190 -0.044325 -0.029046 6C 1f+3 0.034141 -0.017042 -0.059371 -0.010733 -0.006270 -0.020064 6C 1f-3 0.005416 -0.022020 0.036577 -0.006428 -0.006878 -0.009846 7C 1s 0.004879 0.006786 -0.005844 0.011719 -0.008871 0.000016 7C 2s 0.015201 0.021636 -0.017347 0.036945 -0.029241 -0.002528 7C 3s 0.084168 -0.092082 0.763509 -0.509067 0.295028 0.200419 7C 4s -1.076294 -0.279608 -3.949092 1.431993 -0.525989 -1.190813 7C 5s -0.555421 0.121091 -1.722057 2.494414 1.144571 0.872232 7C 1pz -0.012792 0.052090 -0.053863 0.125469 -0.002715 0.140606 7C 1px 0.075467 -0.066320 -0.013150 0.027311 -0.089233 -0.001180 7C 1py 0.057963 0.008575 -0.072636 0.070292 0.013080 0.023462 7C 2pz -0.138874 0.183778 0.401936 0.482984 -0.709138 -0.248257 7C 2px 0.048913 0.204030 0.355412 -0.176522 1.001372 -0.229666 7C 2py -0.300707 0.224378 0.424140 0.091763 -0.230236 -0.089778 7C 3pz 0.063420 0.658533 -0.194241 1.672260 -1.020193 0.985695 7C 3px -0.223067 0.184037 -0.031791 0.428987 -0.102924 0.099437 7C 3py -0.097880 0.392589 -0.313274 1.009499 -0.623218 0.365819 7C 1dz2 -0.012725 -0.016403 0.023184 0.009617 -0.032479 0.054881 7C 1dxz 0.006977 0.003726 0.000426 0.007976 -0.002014 0.032212 7C 1dyz -0.002064 0.001217 -0.030980 0.036475 -0.015867 -0.024983 7C 1dx2y2 0.002717 -0.003149 0.034197 -0.010704 -0.011014 0.048271 7C 1dxy 0.013780 0.017601 0.000632 0.018640 -0.009416 -0.001336 7C 2dz2 -0.003287 0.335601 0.043012 0.146844 0.118734 -0.039644 7C 2dxz -0.417217 -0.159779 0.133606 0.025446 -0.621350 0.022406 7C 2dyz -0.141576 -0.028190 -0.143038 0.061580 -0.173163 -0.143096 7C 2dx2y2 -0.117069 -0.157572 -0.425753 -0.002383 0.070668 -0.080263 7C 2dxy -0.407465 -0.265329 -0.403748 0.259712 -0.380061 -0.147976 7C 1f0 -0.009819 0.029910 -0.022300 0.022384 0.005550 0.048171 7C 1f+1 -0.038498 -0.023353 -0.038854 0.003587 -0.015689 -0.009222 7C 1f-1 -0.021884 0.016031 -0.062294 0.085294 -0.015287 0.042054 7C 1f+2 -0.023536 0.002460 0.056257 -0.041154 -0.047356 0.038890 7C 1f-2 -0.026725 -0.012323 -0.022235 0.025653 -0.029056 0.027154 7C 1f+3 -0.013599 -0.018339 -0.006292 0.015503 -0.014356 -0.034344 7C 1f-3 -0.035425 -0.015736 -0.029096 -0.009413 -0.007252 -0.008540 8C 1s 0.000828 -0.007364 0.004360 0.006435 -0.008956 -0.000697 8C 2s -0.003785 -0.023650 0.010035 0.006630 -0.027399 0.008625 8C 3s 0.143996 0.287578 -0.318000 -0.112642 0.510754 -0.095465 8C 4s -0.107235 -1.084356 2.509524 1.903064 -2.752588 -0.511213 8C 5s -0.088334 -0.138227 1.104148 2.265426 -1.334235 -1.270335 8C 1pz -0.019314 -0.085767 0.080756 0.046267 -0.102140 -0.068545 8C 1px -0.077695 0.010570 0.080015 0.044883 -0.047835 -0.011886 8C 1py 0.005294 0.077568 -0.118925 -0.130288 0.137913 -0.004678 8C 2pz 0.212610 0.435169 -0.451523 -0.075274 0.655696 0.264890 8C 2px 0.131248 0.132916 -0.998462 -0.436618 0.763590 -0.030027 8C 2py -0.350132 -0.403451 0.704140 0.602322 -1.053514 0.337429 8C 3pz -0.071116 0.126236 -0.339571 -0.706218 0.582091 0.202799 8C 3px 0.027514 0.157836 -0.353414 -0.144877 0.140721 0.055850 8C 3py 0.088608 -0.206841 0.506784 0.628794 -0.716827 -0.334523 8C 1dz2 -0.003493 -0.014089 -0.015275 -0.019681 -0.007299 -0.021986 8C 1dxz -0.096314 0.057043 -0.080548 -0.062909 0.065376 0.023598 8C 1dyz -0.045388 0.047732 0.004957 -0.030900 0.037117 0.004889 8C 1dx2y2 -0.037253 0.019687 0.033204 0.050898 -0.008008 -0.030572 8C 1dxy 0.055626 -0.064736 0.079013 0.117648 -0.089704 -0.027558 8C 2dz2 0.020355 0.011942 -0.128550 -0.133326 0.166550 -0.054282 8C 2dxz 0.310602 -0.298684 0.407631 0.281365 -0.486101 -0.115543 8C 2dyz 0.301366 0.072371 -0.520159 -0.170665 0.323636 0.036244 8C 2dx2y2 0.208372 -0.009332 -0.180097 -0.232550 0.187771 -0.061659 8C 2dxy -0.121317 0.326500 -0.480331 -0.491664 0.638269 0.097884 8C 1f0 -0.001976 0.021953 -0.054219 -0.093655 0.042112 0.038904 8C 1f+1 -0.002574 0.002531 -0.011857 -0.017461 0.014160 -0.011784 8C 1f-1 -0.025435 -0.000121 -0.036556 -0.012656 0.001701 -0.021734 8C 1f+2 0.019601 -0.008383 0.035209 0.044972 -0.034556 -0.015250 8C 1f-2 0.012621 -0.007611 0.075892 0.073191 -0.044416 -0.066183 8C 1f+3 0.011155 0.012303 -0.015867 0.012030 0.024983 -0.013513 8C 1f-3 0.049708 -0.026916 0.076633 0.039681 -0.041158 -0.011064 9C 1s 0.001675 -0.003237 0.001635 -0.004468 0.003286 0.000488 9C 2s 0.008177 -0.009697 -0.000788 -0.000736 0.020079 0.025264 9C 3s -0.164689 0.134995 -0.071762 0.088048 -0.322784 -0.383240 9C 4s 0.464334 -0.506164 0.875952 -1.372319 0.689375 -0.222674 9C 5s 0.375082 -0.650042 1.010818 -3.949338 0.162970 -2.141643 9C 1pz 0.070423 -0.052119 0.070278 -0.142288 0.042964 -0.022017 9C 1px 0.075688 0.051169 0.023873 -0.007136 0.054632 0.022395 9C 1py 0.057512 -0.014080 0.062481 -0.128300 0.035647 0.032105 9C 2pz -0.546738 0.104455 -0.170017 0.306109 -0.561816 -0.459792 9C 2px -0.070428 -0.094440 -0.200332 0.053053 -0.197392 -0.172673 9C 2py -0.343369 0.137799 -0.314465 0.547053 -0.279685 -0.598700 9C 3pz -0.074685 0.266932 -0.264062 0.976733 -0.261708 0.622862 9C 3px -0.001475 0.142236 -0.175530 0.168149 0.007255 -0.046568 9C 3py -0.055213 0.102841 -0.305498 0.478499 -0.070325 0.309636 9C 1dz2 -0.042949 -0.046801 -0.012843 0.012523 -0.027434 -0.037186 9C 1dxz 0.101483 0.084287 -0.029367 0.060514 0.057754 0.066250 9C 1dyz -0.011126 -0.007953 -0.028029 0.046194 -0.013227 0.047933 9C 1dx2y2 0.008613 -0.038920 0.005332 -0.064247 0.004940 -0.082493 9C 1dxy 0.020677 0.029131 0.006919 0.004307 0.024344 0.001917 9C 2dz2 0.286298 0.132160 0.072552 -0.050315 0.305711 0.206140 9C 2dxz -0.264575 -0.260599 0.035577 -0.172894 -0.090391 -0.136387 9C 2dyz 0.258268 -0.105634 0.262958 -0.428148 0.220836 0.091974 9C 2dx2y2 -0.079127 0.110196 0.004734 0.190235 -0.077919 0.069293 9C 2dxy -0.021139 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0.183418 -0.312031 3C 1dz2 0.001194 0.015526 -0.014467 0.041831 0.015727 -0.020663 3C 1dxz 0.030429 -0.023106 -0.049737 0.062089 -0.013056 -0.084697 3C 1dyz 0.004655 -0.020773 0.008251 -0.009354 0.030736 -0.029511 3C 1dx2y2 -0.060358 -0.038536 0.023299 -0.051591 -0.032195 0.021437 3C 1dxy -0.102900 0.050623 -0.000491 -0.018398 -0.073884 0.054479 3C 2dz2 0.091186 -0.083490 0.051689 -0.054292 0.170993 0.043036 3C 2dxz -0.162537 -0.062394 0.259306 -0.176465 0.061856 0.304225 3C 2dyz 0.205420 0.251680 -0.193118 0.179880 -0.061545 0.236301 3C 2dx2y2 0.220831 0.215731 -0.078920 0.121596 0.181609 0.037133 3C 2dxy 0.414597 -0.042741 -0.114177 0.052562 0.283295 -0.110994 3C 1f0 -0.094755 0.027620 0.021888 -0.027397 -0.050183 0.043828 3C 1f+1 -0.002261 -0.011796 -0.020023 0.013579 -0.013090 -0.006307 3C 1f-1 0.000995 0.015435 0.003637 -0.037367 0.006870 0.024638 3C 1f+2 0.038201 -0.016948 -0.015305 0.016173 0.032254 -0.030237 3C 1f-2 0.069495 -0.025135 -0.031041 0.088240 0.038533 -0.035720 3C 1f+3 0.021423 -0.034018 0.009093 0.014991 0.018849 -0.020776 3C 1f-3 0.025128 0.000577 -0.023280 0.026394 -0.014124 -0.063656 4C 1s -0.009476 -0.011224 -0.006977 0.013568 0.008214 0.006851 4C 2s -0.029203 -0.040006 -0.022469 0.049491 0.026194 0.023782 4C 3s 0.469393 0.120463 0.030768 -0.213348 -0.066187 -0.429975 4C 4s -1.493265 0.813365 0.898960 -0.859041 -0.980819 1.795114 4C 5s -2.140031 2.485629 -0.858516 -2.445923 1.173438 0.181021 4C 1pz 0.211267 -0.069301 0.029086 0.070869 -0.111180 -0.103129 4C 1px -0.163921 0.002922 -0.023416 0.124897 -0.028380 -0.022214 4C 1py 0.044894 -0.036198 0.029104 0.089944 -0.096883 0.038491 4C 2pz -0.148565 0.954590 0.836126 -1.534374 -0.729438 0.428230 4C 2px 0.653946 0.585575 0.043180 -0.365451 0.310575 0.426522 4C 2py 0.133260 0.797920 0.347427 -1.047477 -0.274114 0.076215 4C 3pz 3.494207 -0.674102 1.662258 0.206582 -1.633375 0.029789 4C 3px 0.683876 0.138820 0.128596 0.009980 -0.412793 0.133729 4C 3py 2.245319 -0.266889 0.824506 0.013714 -0.908470 0.108726 4C 1dz2 0.004036 0.028542 0.003157 -0.006193 -0.005188 0.010834 4C 1dxz 0.020791 -0.000170 0.001305 -0.035743 0.018404 -0.001068 4C 1dyz -0.045323 0.009996 -0.019522 -0.024111 0.031027 -0.016385 4C 1dx2y2 0.017943 -0.025044 -0.009063 0.021698 0.011469 0.038716 4C 1dxy 0.007750 -0.012333 0.015800 -0.007141 -0.000905 -0.008669 4C 2dz2 -0.406830 -0.100729 -0.250707 0.384610 -0.082299 -0.075309 4C 2dxz 0.169439 0.045859 -0.231099 0.230014 0.190314 0.157987 4C 2dyz -0.126287 0.017486 -0.007964 0.278476 0.134942 0.298993 4C 2dx2y2 0.108110 0.138732 0.339014 -0.417789 -0.069739 0.137896 4C 2dxy 0.046744 0.279014 -0.078545 -0.170507 -0.305579 0.013777 4C 1f0 0.026160 -0.017536 0.011238 0.000467 0.008491 -0.012238 4C 1f+1 -0.003690 -0.035711 -0.001068 0.024072 0.009209 -0.008171 4C 1f-1 0.083572 -0.024570 0.029692 0.012375 -0.061312 -0.012800 4C 1f+2 -0.043640 0.014003 0.011323 -0.036486 0.016765 -0.021210 4C 1f-2 -0.002172 0.009536 0.009200 0.018393 -0.013809 -0.015246 4C 1f+3 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0.014916 -0.016999 4C 1dxy -0.003711 0.034117 0.031308 -0.005760 0.039453 -0.003961 4C 2dz2 -0.140125 0.002274 0.456122 -0.438897 0.014258 -0.195816 4C 2dxz -0.554977 0.366953 0.303435 0.047106 0.039917 0.168877 4C 2dyz -0.336400 0.389657 0.796402 -0.235183 -0.106907 -0.336603 4C 2dx2y2 0.277281 -0.088311 -0.366545 0.436316 -0.120043 -0.115262 4C 2dxy -0.172604 0.312172 -0.409910 0.388410 0.157606 0.166248 4C 1f0 -0.023262 -0.001847 0.015219 0.010836 -0.007533 -0.030493 4C 1f+1 0.011921 -0.018471 0.002049 -0.015612 -0.019333 -0.024170 4C 1f-1 0.064169 -0.003611 0.006769 0.014398 0.000224 0.001674 4C 1f+2 -0.037951 0.006757 0.008486 0.025158 0.005201 -0.033804 4C 1f-2 0.017476 -0.015792 -0.018906 -0.009619 -0.054277 -0.007984 4C 1f+3 0.038344 -0.010433 0.010802 -0.000687 0.000729 -0.008557 4C 1f-3 -0.007458 0.008475 0.015252 -0.007477 0.034816 0.003526 5C 1s -0.003201 -0.005263 0.011538 -0.010274 0.000264 0.016305 5C 2s -0.011647 -0.017888 0.042033 -0.033552 0.001536 0.055982 5C 3s 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0.049007 0.017422 5C 1dxy -0.040218 0.022220 0.018857 0.060889 -0.022619 0.017443 5C 2dz2 -0.192076 0.045762 0.325879 0.231796 0.239587 0.017274 5C 2dxz -0.213849 0.207240 0.266505 -0.208982 -0.164613 0.339519 5C 2dyz 0.060475 -0.021974 -0.454634 -0.158482 -0.021051 -0.333886 5C 2dx2y2 0.147960 -0.469351 -0.612095 -0.299416 0.060013 -0.440277 5C 2dxy 0.299898 -0.033552 -0.242583 0.394455 -0.229028 -0.133807 5C 1f0 -0.030562 0.009767 -0.022680 0.007732 -0.010110 0.020481 5C 1f+1 0.014166 -0.026060 0.009362 -0.008272 0.018695 0.015629 5C 1f-1 -0.005291 0.060836 -0.009470 0.012916 0.006484 -0.015983 5C 1f+2 -0.034758 0.002211 -0.029371 0.013284 -0.005057 0.004783 5C 1f-2 0.018833 0.006409 -0.013688 -0.028504 0.046022 -0.013828 5C 1f+3 0.027973 0.014456 0.019341 -0.000324 -0.006661 -0.003074 5C 1f-3 -0.010836 -0.014463 -0.003820 0.025802 -0.016698 -0.002911 6C 1s -0.003219 0.005274 0.011524 0.010326 0.000257 -0.016285 6C 2s -0.011716 0.017928 0.041997 0.033738 0.001510 -0.055912 6C 3s 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0.216667 -0.049450 1Cr 2dyz 0.155510 -0.002942 0.071057 0.086412 -0.062379 -0.208458 1Cr 2dx2y2 -0.047799 -0.269624 0.236111 0.212066 -0.022399 0.196533 1Cr 2dxy -0.368135 0.102810 -0.432789 -0.228088 0.012869 -0.090168 1Cr 3dz2 -0.324991 0.087169 0.480246 -0.137325 -0.195168 0.549225 1Cr 3dxz -0.045121 -0.147728 0.167771 -0.696852 -0.316862 0.179858 1Cr 3dyz -0.272281 0.209090 0.164276 0.055317 0.231454 1.117222 1Cr 3dx2y2 0.404338 0.557584 -0.481309 0.037796 0.504355 -0.317690 1Cr 3dxy 0.372455 -0.031674 0.445076 0.416852 0.204430 0.258712 1Cr 4pz -0.370965 -0.354583 -0.677686 -0.314055 1.083468 0.274047 1Cr 4px 0.142349 1.089596 -0.007536 -0.036595 0.818709 -1.668072 1Cr 4py -0.727856 -0.967976 0.225182 0.031184 0.073862 -1.008990 1Cr 4dz2 -0.130394 0.216852 0.129873 -0.172195 -0.169020 -0.162556 1Cr 4dxz 0.056753 0.104178 0.025490 -0.021050 0.286453 -0.074953 1Cr 4dyz 0.017684 0.317837 0.042266 -0.104458 0.209190 0.192515 1Cr 4dx2y2 0.242343 0.000187 -0.239669 0.159589 0.229142 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0.258373 0.184813 -0.308789 4C 2dxy -0.095822 -0.086701 0.001501 -0.106118 0.203051 0.126472 4C 1f0 -0.002073 0.025123 -0.020343 0.036187 0.034642 0.011086 4C 1f+1 0.024173 0.019037 0.006525 -0.013300 0.015770 0.007700 4C 1f-1 -0.022820 -0.010383 -0.008598 0.005045 0.032346 0.010980 4C 1f+2 -0.011419 0.004994 -0.024257 0.045080 -0.000823 0.020382 4C 1f-2 0.034743 0.011875 0.022749 0.001242 -0.007088 -0.024463 4C 1f+3 -0.001407 -0.008942 -0.000833 -0.014822 0.002739 0.019735 4C 1f-3 -0.024930 -0.021839 -0.005637 -0.002741 -0.004977 0.031155 5C 1s -0.012334 0.003979 0.003913 -0.008042 0.010874 0.004512 5C 2s -0.039359 0.010892 0.010850 -0.026604 0.034185 0.016319 5C 3s 0.331668 -0.040819 -0.179159 0.212526 -0.122895 -0.205604 5C 4s -0.657408 -0.175343 1.088751 -0.491681 -0.481612 0.518265 5C 5s 0.826902 -1.381108 -0.680496 1.574880 -2.240439 -1.040385 5C 1pz -0.046704 0.042345 0.126618 -0.055248 0.060269 -0.004873 5C 1px -0.041860 0.088805 -0.027874 -0.192729 0.114054 0.106679 5C 1py 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-0.264970 0.242341 -0.089022 -0.006617 5C 2dxy -0.064641 0.317313 0.161882 0.263073 0.189731 0.343765 5C 1f0 0.003293 -0.006083 -0.015215 0.008663 0.003777 -0.010099 5C 1f+1 -0.000227 -0.015977 0.016819 0.005769 0.036539 -0.005930 5C 1f-1 0.011394 0.001722 -0.029740 -0.036714 -0.038175 -0.003650 5C 1f+2 0.007634 -0.016537 -0.025112 0.021671 -0.026706 0.022281 5C 1f-2 0.002653 0.005196 0.048904 0.051007 -0.030370 -0.011730 5C 1f+3 -0.011486 0.008333 -0.014779 -0.014785 0.006827 0.014805 5C 1f-3 0.008900 -0.027896 -0.024068 -0.023022 -0.000246 0.008361 6C 1s -0.012328 -0.003964 0.003831 -0.006868 -0.011693 -0.004523 6C 2s -0.039332 -0.010852 0.010597 -0.022912 -0.036885 -0.016360 6C 3s 0.331296 0.040528 -0.178565 0.198746 0.145831 0.205477 6C 4s -0.656067 0.175666 1.093871 -0.539362 0.419837 -0.514222 6C 5s 0.827504 1.382477 -0.661294 1.332223 2.397381 1.040758 6C 1pz 0.046699 0.042370 -0.126114 0.048620 0.066737 -0.005166 6C 1px 0.041981 0.089000 0.029028 0.179676 0.133247 0.106345 6C 1py -0.094190 -0.103944 0.119328 -0.076464 -0.119665 0.015002 6C 2pz -0.449161 -0.379588 0.371425 -0.633155 -0.582050 0.270455 6C 2px -0.493249 -0.450490 0.734636 -0.201047 -0.754556 -1.294099 6C 2py 0.783528 0.657213 -0.489622 0.705133 0.857110 -0.163227 6C 3pz 0.323070 0.802400 -0.529118 0.519448 1.288928 0.632316 6C 3px 0.095389 0.544704 0.146732 0.767136 0.665151 -0.375303 6C 3py -0.542233 -1.221735 0.610756 -0.811345 -1.661935 -0.780185 6C 1dz2 -0.001462 -0.003269 0.000016 -0.045703 0.001048 0.005140 6C 1dxz 0.001899 -0.048116 0.051830 -0.006533 -0.032272 -0.000886 6C 1dyz 0.027508 0.061053 -0.012118 0.044315 0.074413 0.028993 6C 1dx2y2 0.015198 0.033355 -0.005524 0.008577 0.028238 0.009091 6C 1dxy 0.031873 0.043601 -0.044022 -0.023050 0.034981 0.009516 6C 2dz2 0.048762 0.042791 0.407890 -0.224964 -0.198681 -0.117270 6C 2dxz -0.379381 0.283178 -0.197397 -0.065768 0.071765 0.445473 6C 2dyz 0.321024 -0.074161 -0.293737 0.186550 0.097936 0.157891 6C 2dx2y2 0.525251 -0.185705 -0.264328 0.231695 0.116661 0.006749 6C 2dxy -0.065634 -0.316967 0.160468 0.281391 -0.162522 -0.343021 6C 1f0 -0.003299 -0.006096 0.015236 -0.009006 0.002745 -0.010054 6C 1f+1 0.000126 -0.015981 -0.016553 -0.009542 0.035876 -0.005908 6C 1f-1 -0.011326 0.001736 0.029471 0.040506 -0.034379 -0.003617 6C 1f+2 -0.007664 -0.016579 0.024825 -0.018733 -0.029012 0.022338 6C 1f-2 -0.002577 0.005176 -0.049170 -0.047577 -0.035133 -0.011752 6C 1f+3 0.011519 0.008310 0.014827 0.014015 0.008233 0.014865 6C 1f-3 -0.008997 -0.027877 0.024033 0.022943 0.001946 0.008340 7C 1s -0.010383 0.004668 0.010602 -0.007446 -0.016885 0.002702 7C 2s -0.035385 0.013860 0.033733 -0.023706 -0.054975 0.009814 7C 3s 0.363082 -0.187148 -0.320811 0.147358 0.489922 -0.296876 7C 4s -0.890110 0.563513 0.866256 -0.017258 -0.831748 1.478096 7C 5s 1.094851 -0.669349 -1.149158 0.477341 2.212435 -0.807689 7C 1pz 0.124021 -0.076080 -0.065851 -0.016004 0.141314 0.090554 7C 1px -0.046906 0.050255 -0.150811 0.049866 -0.001009 -0.389519 7C 1py 0.041826 -0.042461 -0.097969 0.028105 0.083399 -0.094983 7C 2pz -0.839572 0.159700 0.948980 -0.296885 -1.008473 -0.437383 7C 2px -0.786998 0.386822 0.107018 -0.090317 0.109913 1.121949 7C 2py -0.697013 0.286859 0.527646 -0.213251 -0.510853 0.226058 7C 3pz 0.149395 -1.194695 0.060572 -0.485402 1.848775 -0.811005 7C 3px -0.702109 0.377393 -0.276486 -0.199236 0.342376 -0.446874 7C 3py -0.247798 -0.569684 -0.151157 -0.259788 1.129455 -0.598985 7C 1dz2 0.023245 0.037939 0.041928 -0.046668 -0.057897 0.045636 7C 1dxz -0.028440 0.033101 -0.011567 -0.008545 -0.026746 -0.032770 7C 1dyz -0.016155 0.042014 0.024194 -0.007369 -0.081958 0.025705 7C 1dx2y2 -0.000953 -0.018630 -0.007845 -0.022246 0.012204 -0.011627 7C 1dxy -0.019044 0.025848 -0.013017 -0.002250 -0.027818 -0.023448 7C 2dz2 -0.586549 -0.063961 0.204544 -0.146871 0.045562 0.008536 7C 2dxz 0.004184 -0.417066 -0.013167 -0.106200 0.080478 -0.566926 7C 2dyz -0.162273 -0.233620 0.048021 -0.063765 0.044695 -0.021815 7C 2dx2y2 0.385346 0.261424 -0.144827 0.276211 -0.154889 0.309228 7C 2dxy -0.095385 0.087519 -0.000219 -0.084310 -0.213481 -0.126932 7C 1f0 0.002102 0.025111 0.020625 -0.039591 0.030489 0.011130 7C 1f+1 -0.024131 0.019116 -0.006391 0.011588 0.017142 0.007670 7C 1f-1 0.022761 -0.010487 0.008849 -0.008384 0.031602 0.011006 7C 1f+2 0.011441 0.004942 0.024209 -0.044699 -0.005750 0.020459 7C 1f-2 -0.034688 0.012021 -0.022756 -0.000533 -0.006956 -0.024479 7C 1f+3 0.001360 -0.008941 0.000837 0.014464 0.004261 0.019723 7C 1f-3 0.024846 -0.021938 0.005524 0.003281 -0.004716 0.031153 8C 1s -0.005254 0.000575 0.002770 -0.004006 -0.003206 0.002295 8C 2s -0.001681 0.025215 -0.003473 0.004298 0.020600 0.022564 8C 3s -0.178332 -0.352144 0.158563 -0.254238 -0.384058 -0.279004 8C 4s 0.432537 -0.185925 -0.472620 0.305347 -0.223535 -0.249914 8C 5s -1.152552 -3.745364 1.866322 -2.053133 -4.835485 -1.974036 8C 1pz -0.010845 -0.008233 0.066022 -0.032021 -0.081511 0.019211 8C 1px 0.007155 0.021732 -0.014650 -0.016787 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0.681517 0.924478 2C 3pz 0.033886 -0.352964 -0.067509 0.058612 -0.621469 -0.009396 2C 3px 0.027368 -0.019483 0.069863 0.073997 -0.119366 -0.126612 2C 3py 0.230063 -0.033653 0.016720 -0.057054 -0.357457 -0.208771 2C 1dz2 -0.000215 0.029067 -0.006742 0.021023 -0.025964 -0.068557 2C 1dxz -0.018518 -0.031820 -0.021018 0.056637 -0.033417 0.011207 2C 1dyz -0.018111 0.010561 -0.046350 0.033441 -0.030854 -0.003965 2C 1dx2y2 -0.000392 -0.011907 0.025717 0.026849 -0.009241 -0.020315 2C 1dxy 0.028706 -0.013461 -0.023909 -0.025913 0.001593 0.013868 2C 2dz2 -0.095742 0.034645 -0.108370 -0.026512 0.168344 0.197682 2C 2dxz 0.195686 -0.001304 0.432807 -0.557829 0.563593 0.092423 2C 2dyz -0.012451 -0.031595 0.312840 -0.038222 0.335813 0.326333 2C 2dx2y2 0.030578 0.078324 -0.285305 -0.099823 -0.188434 -0.180920 2C 2dxy 0.018329 0.001837 0.170068 -0.005244 0.036087 0.010394 2C 1f0 0.009302 -0.009882 0.044152 0.002242 -0.003622 -0.024791 2C 1f+1 0.031000 -0.006783 0.007727 0.006418 -0.027967 -0.012316 2C 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0.164775 0.852960 3C 3pz -0.434997 0.276206 -0.015040 0.159909 0.536054 0.106976 3C 3px 0.195353 -0.154785 -0.122896 -0.338423 0.338591 0.474579 3C 3py 0.399259 -0.376250 0.133273 -0.094735 -0.724626 -0.156544 3C 1dz2 0.019027 0.002569 0.006057 -0.041134 -0.004447 -0.002364 3C 1dxz -0.001033 -0.037330 0.047008 -0.032421 -0.016683 0.052010 3C 1dyz 0.013441 -0.027862 -0.013779 -0.007772 -0.045686 -0.024246 3C 1dx2y2 -0.002803 -0.003638 -0.022246 0.002588 0.024237 -0.041141 3C 1dxy 0.022056 0.021521 -0.047084 -0.016651 0.031014 -0.043637 3C 2dz2 -0.048639 0.042236 -0.043312 -0.138444 -0.008174 -0.084188 3C 2dxz 0.151407 0.036636 -0.420182 0.029693 0.048550 -0.621890 3C 2dyz 0.049748 -0.049268 -0.071621 0.043365 0.055732 0.107864 3C 2dx2y2 -0.020666 -0.008898 0.018725 -0.179096 0.018231 0.312205 3C 2dxy -0.208313 0.046056 0.286999 -0.104987 -0.055000 0.525757 3C 1f0 0.005642 0.029014 -0.022381 -0.028737 0.069421 0.055752 3C 1f+1 0.020710 -0.003503 -0.008258 0.010674 -0.006893 -0.020980 3C 1f-1 -0.032063 0.021983 0.011553 0.002962 0.028789 0.065052 3C 1f+2 -0.006743 0.010530 0.029225 -0.002099 -0.020484 0.016280 3C 1f-2 0.047656 -0.031717 -0.016535 -0.023459 -0.062876 -0.068029 3C 1f+3 0.025313 0.015202 -0.030603 -0.023102 -0.022934 -0.073581 3C 1f-3 -0.024141 -0.006713 0.059593 0.000947 -0.030874 0.022067 4C 1s 0.003235 -0.004404 0.000794 -0.001206 -0.014280 -0.006605 4C 2s 0.011927 -0.014617 0.006807 -0.006801 -0.043116 -0.020793 4C 3s -0.138123 0.220045 -0.055492 0.076509 0.609186 0.255527 4C 4s 0.246573 -0.721607 -0.323693 -0.211237 -2.527718 -0.921092 4C 5s 0.328641 0.391685 0.113235 -0.069538 -0.078739 0.781768 4C 1pz -0.052843 -0.004627 -0.176057 0.042898 -0.115889 -0.103012 4C 1px 0.101323 0.111956 -0.130279 -0.020393 -0.054379 -0.081516 4C 1py 0.002877 0.019109 -0.147179 0.045776 -0.081622 -0.027949 4C 2pz 0.078461 -0.446254 0.866111 -0.248318 0.519003 0.729103 4C 2px 0.037148 0.388763 0.577391 -0.017225 0.176135 0.560349 4C 2py 0.098916 0.014622 0.630509 -0.306046 0.395814 0.459266 4C 3pz 0.621303 -0.818960 0.023250 0.008092 -2.273852 -0.519599 4C 3px 0.398950 0.981322 -0.134975 0.142088 -0.302227 0.173317 4C 3py 0.486847 -0.114106 -0.133288 0.012718 -1.345080 -0.080404 4C 1dz2 -0.002469 -0.002952 -0.050519 0.045021 -0.048349 0.006857 4C 1dxz -0.040987 -0.036779 -0.049862 0.035260 -0.014028 -0.000775 4C 1dyz -0.005496 -0.017749 -0.056680 0.017871 -0.043412 -0.036881 4C 1dx2y2 0.008812 -0.009854 0.028643 -0.032105 0.037887 0.014654 4C 1dxy -0.029630 -0.020944 0.028287 0.034496 -0.033712 0.012061 4C 2dz2 0.214940 0.174481 -0.450461 -0.084551 -0.470578 -0.582908 4C 2dxz 0.280303 0.297388 0.411490 -0.198951 0.073766 -0.045959 4C 2dyz 0.253629 0.049709 0.030956 0.181416 -0.532223 -0.203349 4C 2dx2y2 -0.265930 -0.294698 0.088943 0.205392 0.098922 0.262731 4C 2dxy 0.253895 0.096643 0.284619 -0.593611 0.351247 0.021017 4C 1f0 -0.013146 0.025487 0.005755 -0.001973 -0.002721 -0.053158 4C 1f+1 0.027791 -0.000983 0.031356 -0.015746 0.011105 -0.015329 4C 1f-1 -0.005131 -0.007641 -0.014123 -0.006110 -0.008537 -0.002064 4C 1f+2 -0.005889 -0.010719 -0.005573 0.019952 -0.005392 -0.031926 4C 1f-2 0.059947 -0.000712 0.018065 -0.024985 0.021330 0.013199 4C 1f+3 0.001389 -0.024278 -0.004560 0.005509 -0.000838 -0.002709 4C 1f-3 -0.027311 -0.020779 0.006808 -0.006306 0.010510 0.033589 5C 1s 0.003961 -0.006284 -0.008321 0.001125 0.010358 0.007231 5C 2s 0.014879 -0.020904 -0.031172 0.004268 0.032350 0.017673 5C 3s 0.028754 0.208266 0.306004 -0.077662 -0.392885 -0.166416 5C 4s -1.238710 -0.332922 -0.202852 0.120373 1.273898 1.244185 5C 5s 0.009811 -0.770360 0.465638 0.315761 -0.336190 -1.833359 5C 1pz -0.088067 -0.041828 0.095816 -0.093559 0.001442 0.184276 5C 1px -0.105400 0.317821 0.051988 0.110681 0.092316 0.110235 5C 1py 0.116015 0.009292 -0.174406 0.016133 0.020678 -0.247676 5C 2pz 0.214882 0.102678 -0.469335 0.268399 0.368162 -0.764494 5C 2px 0.034267 -0.605615 -0.169289 0.042275 -0.347395 -1.062095 5C 2py -0.232570 -0.056742 0.789198 -0.054984 -0.477298 1.165193 5C 3pz -0.653186 0.247465 -0.255667 -0.218530 1.880453 0.859558 5C 3px -0.816320 1.167971 -0.097738 0.390164 1.225972 -0.192276 5C 3py 0.977496 -0.492169 0.235931 -0.019583 -2.356275 -0.967250 5C 1dz2 -0.028173 0.027447 0.012629 0.024956 -0.006105 0.023784 5C 1dxz -0.021279 -0.021670 0.036603 -0.036686 0.014641 0.042583 5C 1dyz 0.018760 -0.017049 -0.009876 -0.029822 -0.046902 -0.020399 5C 1dx2y2 0.032134 -0.042688 -0.051912 -0.016807 -0.016758 -0.035665 5C 1dxy 0.021248 0.025315 -0.050519 -0.024442 0.013417 -0.055240 5C 2dz2 -0.021317 0.190020 -0.008315 -0.524526 0.149137 0.403037 5C 2dxz 0.258310 -0.171871 -0.009222 -0.126190 0.041207 0.429867 5C 2dyz 0.062537 -0.092592 -0.035063 0.191934 -0.426532 -0.653999 5C 2dx2y2 -0.115026 -0.113530 -0.227381 0.182890 -0.254941 -1.119245 5C 2dxy -0.258125 0.131331 0.311054 0.235505 -0.056248 -0.039608 5C 1f0 0.009514 0.003893 -0.011383 -0.007896 -0.007147 -0.034487 5C 1f+1 0.014965 -0.023689 -0.016427 -0.045246 0.015487 0.001187 5C 1f-1 0.008594 -0.001161 -0.008754 0.061076 -0.027731 -0.020662 5C 1f+2 0.021383 -0.021839 -0.007409 -0.002552 -0.023053 -0.025071 5C 1f-2 -0.011719 -0.040057 0.023130 -0.004418 -0.027192 0.007306 5C 1f+3 0.015750 -0.022699 -0.015061 0.018407 -0.002946 0.004400 5C 1f-3 -0.009971 -0.002805 -0.004365 -0.016940 0.003704 0.010799 6C 1s 0.003953 0.006283 -0.008324 -0.001155 0.010348 -0.007215 6C 2s 0.014851 0.020901 -0.031180 -0.004362 0.032318 -0.017619 6C 3s 0.028907 -0.208522 0.305994 0.079109 -0.392351 0.165983 6C 4s -1.238599 0.334634 -0.203273 -0.126265 1.272718 -1.243989 6C 5s 0.014023 0.770861 0.467722 -0.315278 -0.337626 1.832364 6C 1pz 0.088058 -0.041813 -0.095703 -0.093549 -0.001880 0.184333 6C 1px 0.106062 0.317780 -0.051641 0.111417 -0.091780 0.110490 6C 1py -0.115985 0.009232 0.174259 0.016243 -0.020716 -0.247804 6C 2pz -0.214690 0.101870 0.468703 0.270968 -0.366919 -0.764181 6C 2px -0.037874 -0.605698 0.168079 0.039532 0.347508 -1.063237 6C 2py 0.232553 -0.055575 -0.788303 -0.058299 0.477501 1.165046 6C 3pz 0.655258 0.245788 0.256676 -0.209189 -1.881288 0.859766 6C 3px 0.817452 1.166711 0.098560 0.397075 -1.224352 -0.191521 6C 3py -0.980097 -0.489959 -0.237007 -0.031343 2.355674 -0.967762 6C 1dz2 -0.028169 -0.027440 0.012617 -0.024953 -0.006252 -0.023817 6C 1dxz -0.021272 0.021663 0.036606 0.036561 0.014817 -0.042651 6C 1dyz 0.018851 0.017049 -0.009846 0.030055 -0.046702 0.020426 6C 1dx2y2 0.032205 0.042698 -0.051845 0.016917 -0.016650 0.035721 6C 1dxy 0.021213 -0.025292 -0.050509 0.024291 0.013627 0.055221 6C 2dz2 -0.022395 -0.190095 -0.008806 0.523388 0.152271 -0.403309 6C 2dxz 0.259302 0.171533 -0.009629 0.126815 0.041853 -0.429268 6C 2dyz 0.063131 0.092444 -0.034470 -0.189636 -0.427536 0.654304 6C 2dx2y2 -0.114673 0.113891 -0.226442 -0.181784 -0.255726 1.119527 6C 2dxy -0.258739 -0.131270 0.310946 -0.235912 -0.057658 0.038863 6C 1f0 -0.009511 0.003903 0.011387 -0.007955 0.007088 -0.034522 6C 1f+1 -0.014943 -0.023684 0.016455 -0.045167 -0.015737 0.001172 6C 1f-1 -0.008663 -0.001135 0.008693 0.060900 0.028099 -0.020682 6C 1f+2 -0.021386 -0.021813 0.007377 -0.002684 0.023011 -0.025097 6C 1f-2 0.011611 -0.040061 -0.023182 -0.004569 0.027211 0.007308 6C 1f+3 -0.015764 -0.022692 0.015026 0.018374 0.003065 0.004388 6C 1f-3 0.009993 -0.002826 0.004391 -0.016871 -0.003788 0.010816 7C 1s 0.003224 0.004390 0.000799 0.001280 -0.014250 0.006606 7C 2s 0.011894 0.014567 0.006823 0.007020 -0.043009 0.020790 7C 3s -0.138349 -0.219409 -0.055757 -0.079844 0.608261 -0.255686 7C 4s 0.249292 0.719669 -0.322223 0.225854 -2.524855 0.922856 7C 5s 0.329567 -0.392044 0.113064 0.070667 -0.081255 -0.780860 7C 1pz 0.053121 -0.004729 0.175916 0.042155 0.115635 -0.103256 7C 1px -0.101815 0.112182 0.130340 -0.020702 0.054209 -0.081668 7C 1py -0.002922 0.019112 0.147158 0.045264 0.081666 -0.028171 7C 2pz -0.081021 -0.446500 -0.865521 -0.244255 -0.517041 0.730644 7C 2px -0.034738 0.389472 -0.576851 -0.017081 -0.175826 0.560329 7C 2py -0.099193 0.014841 -0.630052 -0.303487 -0.395868 0.460242 7C 3pz -0.621476 -0.817430 -0.023054 -0.002169 2.272457 -0.519144 7C 3px -0.398315 0.982212 0.136117 0.140490 0.303183 0.172974 7C 3py -0.486710 -0.112967 0.133852 0.006589 1.344533 -0.080407 7C 1dz2 -0.002439 0.002923 -0.050554 -0.044730 -0.048565 -0.006774 7C 1dxz -0.041020 0.036872 -0.049820 -0.035177 -0.014173 0.000821 7C 1dyz -0.005541 0.017748 -0.056688 -0.017639 -0.043420 0.036934 7C 1dx2y2 0.008813 0.009850 0.028647 0.031823 0.038018 -0.014758 7C 1dxy -0.029639 0.020969 0.028279 -0.034276 -0.033906 -0.012040 7C 2dz2 0.214653 -0.174589 -0.449730 0.086992 -0.468020 0.583259 7C 2dxz 0.278925 -0.298067 0.411649 0.198766 0.075718 0.045578 7C 2dyz 0.253711 -0.050238 0.031485 -0.178425 -0.532222 0.203724 7C 2dx2y2 -0.265025 0.295022 0.088495 -0.205705 0.096155 -0.262607 7C 2dxy 0.253085 -0.097172 0.284236 0.591540 0.354218 -0.021834 7C 1f0 0.013217 0.025441 -0.005759 -0.001952 0.002667 -0.053112 7C 1f+1 -0.027761 -0.000919 -0.031354 -0.015683 -0.011209 -0.015272 7C 1f-1 0.005157 -0.007679 0.014113 -0.006113 0.008447 -0.002047 7C 1f+2 0.005888 -0.010743 0.005536 0.019874 0.005491 -0.031943 7C 1f-2 -0.059977 -0.000602 -0.018058 -0.024878 -0.021436 0.013226 7C 1f+3 -0.001377 -0.024294 0.004522 0.005540 0.000874 -0.002695 7C 1f-3 0.027347 -0.020840 -0.006802 -0.006213 -0.010542 0.033604 8C 1s -0.001527 -0.002664 0.002945 0.002991 0.011837 -0.013061 8C 2s 0.007651 -0.004858 0.003838 0.012608 0.024340 -0.021691 8C 3s -0.157716 0.011120 0.013230 -0.107689 -0.156410 -0.058318 8C 4s -0.045114 -0.260134 -0.240648 -0.217189 0.852502 0.597270 8C 5s -2.037750 -1.467802 -0.001981 -0.066060 2.924278 -2.757776 8C 1pz -0.021110 -0.048638 0.003879 0.095680 0.129026 -0.103939 8C 1px -0.008448 0.013517 -0.016353 0.007517 0.062168 -0.043086 8C 1py 0.032408 0.026257 -0.048224 0.024931 -0.124982 0.148495 8C 2pz -0.064348 0.093488 0.196493 -0.381800 -0.094302 -0.697401 8C 2px -0.331657 -0.114798 0.653867 0.144048 -0.025895 -0.907962 8C 2py 0.153381 0.039707 -0.064282 -0.449654 -0.167323 0.852729 8C 3pz 0.436037 0.275543 0.015305 0.162744 -0.535141 0.107204 8C 3px -0.195472 -0.154854 0.123213 -0.336974 -0.340323 0.474467 8C 3py -0.400767 -0.375532 -0.133653 -0.098558 0.724073 -0.156739 8C 1dz2 0.019046 -0.002587 0.006031 0.041187 -0.004203 0.002396 8C 1dxz -0.000975 0.037279 0.046954 0.032517 -0.016509 -0.052015 8C 1dyz 0.013484 0.027843 -0.013730 0.008009 -0.045618 0.024279 8C 1dx2y2 -0.002873 0.003681 -0.022242 -0.002784 0.024251 0.041110 8C 1dxy 0.022031 -0.021474 -0.047108 0.016508 0.031151 0.043681 8C 2dz2 -0.048895 -0.042179 -0.043311 0.138174 -0.007262 0.084012 8C 2dxz 0.151238 -0.036268 -0.419577 -0.030159 0.048595 0.622023 8C 2dyz 0.049596 0.049239 -0.071703 -0.043300 0.055385 -0.107614 8C 2dx2y2 -0.020853 0.008769 0.018527 0.179349 0.019197 -0.311966 8C 2dxy -0.208558 -0.046285 0.286700 0.105228 -0.054579 -0.525999 8C 1f0 -0.005541 0.028976 0.022481 -0.028392 -0.069597 0.055742 8C 1f+1 -0.020781 -0.003503 0.008252 0.010642 0.006950 -0.020984 8C 1f-1 0.032119 0.021971 -0.011512 0.003133 -0.028754 0.065096 8C 1f+2 0.006673 0.010558 -0.029204 -0.002173 0.020463 0.016320 8C 1f-2 -0.047861 -0.031681 0.016458 -0.023768 0.062715 -0.068052 8C 1f+3 -0.025357 0.015197 0.030568 -0.023165 0.022745 -0.073587 8C 1f-3 0.024081 -0.006660 -0.059549 0.000777 0.030887 0.022082 9C 1s 0.004893 -0.000585 -0.005905 -0.001674 -0.008782 0.003421 9C 2s 0.014048 -0.013358 -0.003435 0.000618 -0.006249 0.003608 9C 3s -0.099374 0.145724 -0.123042 -0.046799 -0.162680 0.118823 9C 4s 0.088007 0.478171 -0.004449 -0.096548 0.042067 -0.571566 9C 5s -0.224489 1.500029 -0.348713 -0.433034 -2.918775 1.029798 9C 1pz 0.045408 -0.012099 -0.055472 -0.016020 -0.092020 0.050767 9C 1px 0.037064 0.027440 0.028124 0.034073 0.011548 -0.023898 9C 1py 0.022932 0.038625 0.005818 -0.032521 -0.052998 -0.059076 9C 2pz 0.259045 -0.036078 -0.232021 -0.097943 -0.665690 0.406457 9C 2px -0.361055 0.012583 -0.493512 -0.468498 -0.546892 0.264101 9C 2py 0.085033 -0.126679 -0.717811 -0.032254 -0.679194 0.925425 9C 3pz -0.034328 -0.352698 0.067944 0.055968 0.621950 -0.009254 9C 3px -0.026850 -0.019548 -0.070315 0.073594 0.119007 -0.126488 9C 3py -0.229730 -0.033256 -0.016659 -0.058477 0.356456 -0.208456 9C 1dz2 -0.000267 -0.029065 -0.006746 -0.020876 -0.025989 0.068560 9C 1dxz -0.018491 0.031830 -0.020946 -0.056352 -0.033701 -0.011089 9C 1dyz -0.018126 -0.010542 -0.046340 -0.033234 -0.030967 0.004053 9C 1dx2y2 -0.000339 0.011904 0.025704 -0.026789 -0.009470 0.020302 9C 1dxy 0.028719 0.013419 -0.023929 0.025881 0.001706 -0.013860 9C 2dz2 -0.095678 -0.034332 -0.108433 0.025583 0.168184 -0.197616 9C 2dxz 0.195536 0.001186 0.432387 0.554107 0.565837 -0.093694 9C 2dyz -0.012123 0.031765 0.312486 0.035997 0.334891 -0.326882 9C 2dx2y2 0.030091 -0.078429 -0.285097 0.100918 -0.186829 0.181186 9C 2dxy 0.018227 -0.001904 0.170058 0.005016 0.036128 -0.010627 9C 1f0 -0.009317 -0.009866 -0.044139 0.002238 0.003663 -0.024730 9C 1f+1 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0.009735 -0.006595 -0.009146 -0.007834 -0.004213 4C 2s -0.036366 0.032679 -0.019981 -0.027290 -0.023915 -0.012931 4C 3s 0.374807 -0.277379 0.157527 0.198457 0.083982 0.178487 4C 4s -1.716883 0.367899 -0.428383 -0.399914 0.270580 -0.656241 4C 5s 1.651822 -0.340004 1.277404 0.298364 0.129601 0.432701 4C 1pz -0.281881 -0.101044 -0.149910 -0.028623 0.025878 -0.066277 4C 1px -0.018769 0.083458 0.092955 -0.013114 0.073710 0.010130 4C 1py -0.140625 -0.029379 0.006642 -0.103429 0.008554 0.025965 4C 2pz 1.492752 0.819177 0.716942 0.363915 -0.099387 0.350012 4C 2px 0.464764 -0.730634 -0.054538 0.194588 -0.081648 -0.043760 4C 2py 0.914768 0.235075 0.220438 0.399303 0.044082 0.095376 4C 3pz -1.317776 2.179881 -1.134127 0.554139 -0.654989 -0.733324 4C 3px 0.370424 0.156973 0.131673 0.083005 0.074251 -0.018927 4C 3py -0.444906 1.362901 -0.268624 -0.011818 -0.621607 -0.208092 4C 1dz2 -0.025268 0.008638 0.004160 -0.032144 -0.005223 -0.003638 4C 1dxz -0.047611 -0.015391 -0.027013 -0.037744 0.005868 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0.328560 -0.650817 2C 3pz -0.077706 0.126217 -0.466686 0.061417 0.196744 0.482112 2C 3px -0.392966 -0.130783 -0.083460 0.085584 -0.148052 -0.167255 2C 3py -0.176515 0.144042 -0.116635 0.039179 0.147197 0.159566 2C 1dz2 -0.064797 0.014458 -0.044299 0.013880 -0.061271 -0.066168 2C 1dxz 0.060341 0.024625 0.093448 -0.036038 0.082972 0.053129 2C 1dyz -0.020599 -0.004823 -0.052019 -0.000470 -0.027023 0.013295 2C 1dx2y2 0.032110 -0.002059 -0.014110 -0.002046 0.007369 -0.023817 2C 1dxy 0.057894 0.024817 -0.007748 0.026605 0.068219 0.019799 2C 2dz2 0.303543 -0.143147 -0.110336 0.115276 0.042887 0.038181 2C 2dxz -0.269873 0.076651 -0.224331 -0.244157 0.073509 -0.299826 2C 2dyz 0.052820 0.106495 -0.043632 -0.066073 0.174456 -0.304331 2C 2dx2y2 -0.038584 0.033661 0.202579 -0.010710 -0.052562 0.158728 2C 2dxy -0.385096 0.005561 -0.057046 -0.237464 -0.163713 -0.154264 2C 1f0 -0.041047 0.022862 -0.015288 -0.030714 0.021922 -0.033254 2C 1f+1 -0.033005 0.032628 -0.027019 0.008017 -0.000981 -0.036062 2C 1f-1 -0.019531 -0.002902 -0.011745 -0.025856 -0.014169 -0.069425 2C 1f+2 0.022613 -0.042320 0.016771 0.049017 -0.039503 -0.015831 2C 1f-2 0.020123 0.001890 0.022992 -0.000811 -0.004234 0.019920 2C 1f+3 0.056914 -0.015258 0.059513 -0.025728 0.035525 0.050132 2C 1f-3 0.033661 -0.017584 0.024230 0.014978 -0.031087 -0.049500 3C 1s -0.003542 -0.001496 -0.005004 0.005464 -0.001285 0.000602 3C 2s -0.010065 -0.015343 -0.007834 0.012854 0.000389 -0.002950 3C 3s 0.213610 0.138155 0.157120 0.024293 -0.057739 0.169871 3C 4s -1.061260 0.228678 -1.146636 -0.129603 -0.214793 -1.396480 3C 5s 0.260002 1.848227 -1.693303 1.072255 -0.284442 2.736627 3C 1pz 0.014785 0.009841 0.054579 0.010134 -0.008889 -0.020227 3C 1px -0.009802 -0.160423 0.005898 0.036700 0.036951 -0.097025 3C 1py -0.085724 0.043019 -0.127920 0.020957 -0.005670 -0.010039 3C 2pz -0.310933 -0.142525 -0.603206 -0.892181 0.509606 -0.354776 3C 2px 0.028813 0.895986 0.074483 -0.577688 -0.164134 0.068820 3C 2py 0.497686 0.334966 0.703660 0.031160 0.106937 1.279040 3C 3pz -0.011562 0.377424 -0.557390 -0.223127 0.275870 0.491963 3C 3px -0.391126 -0.048459 -0.017870 0.015149 -0.008272 0.123196 3C 3py -0.201966 -0.104963 0.274748 -0.545865 0.295689 -0.191179 3C 1dz2 -0.008048 -0.070993 0.051305 0.107020 -0.058519 -0.067722 3C 1dxz 0.060592 0.077905 0.057243 -0.004322 -0.027054 0.090210 3C 1dyz 0.064620 0.036601 0.078507 -0.019500 -0.013682 0.048102 3C 1dx2y2 0.113204 0.030423 0.025428 0.061707 -0.067001 -0.003699 3C 1dxy -0.055414 -0.068522 -0.018352 -0.062042 0.058804 -0.024742 3C 2dz2 -0.015537 0.177982 -0.255536 -0.764319 0.557590 0.420109 3C 2dxz -0.263187 -0.157813 -0.229920 0.144166 -0.183911 -0.645578 3C 2dyz -0.212162 -0.013475 -0.104457 0.002620 0.073956 0.090903 3C 2dx2y2 -0.298102 0.055262 0.083417 -0.130668 0.153272 0.221636 3C 2dxy 0.513752 -0.206228 0.450583 0.878672 -0.515316 -0.142168 3C 1f0 0.015424 -0.030272 0.035764 0.118199 -0.078348 -0.031396 3C 1f+1 -0.036482 0.000228 -0.016440 -0.064272 0.050635 0.008224 3C 1f-1 0.032028 0.012830 0.001258 -0.009937 0.014217 0.035295 3C 1f+2 0.040472 -0.037261 0.016403 0.019360 0.020424 0.025634 3C 1f-2 0.013695 -0.078118 0.042233 0.020701 -0.017672 -0.034608 3C 1f+3 0.066173 -0.092372 0.078770 0.087944 -0.068123 -0.126911 3C 1f-3 0.068705 -0.007311 0.043608 0.059741 -0.035678 0.028586 4C 1s -0.015544 0.006457 -0.006131 -0.005986 0.002093 -0.009732 4C 2s -0.047770 0.019903 -0.016842 -0.018141 0.007020 -0.028902 4C 3s 0.467647 -0.124570 0.081238 0.137117 -0.053885 0.163624 4C 4s -0.661862 -0.180615 0.203987 -0.110205 -0.112296 0.433741 4C 5s 0.807685 -0.833022 1.007094 0.752131 -0.958625 -0.392768 4C 1pz 0.139374 -0.161475 0.050149 0.092907 0.021158 0.270436 4C 1px 0.071162 0.255331 -0.017458 -0.064265 -0.105138 -0.016982 4C 1py 0.104941 0.020756 0.008600 0.055808 -0.031481 0.134642 4C 2pz -0.450831 0.635395 -0.641919 -0.418314 0.152804 -1.424880 4C 2px -0.366844 -1.006934 0.055860 -0.053565 0.384268 -0.021085 4C 2py -0.337556 -0.112710 -0.340185 -0.356410 0.208584 -0.723011 4C 3pz -0.835334 0.238923 -0.954699 0.127914 0.240329 0.892891 4C 3px 0.375176 0.164583 -0.374372 0.391713 -0.052354 0.101120 4C 3py -0.253812 0.090820 -0.706729 0.390796 0.033795 0.552975 4C 1dz2 -0.002629 0.042082 -0.029786 -0.032404 -0.019226 -0.019534 4C 1dxz 0.036383 -0.042306 0.029775 -0.016393 0.033576 0.040911 4C 1dyz -0.092087 0.028097 -0.096653 -0.009389 -0.014139 -0.047798 4C 1dx2y2 0.008267 0.001714 0.003694 -0.014554 0.001675 0.007005 4C 1dxy -0.014103 -0.007118 -0.024927 -0.016629 0.030421 -0.002357 4C 2dz2 0.189947 0.061896 0.138973 0.434420 -0.205127 0.328543 4C 2dxz -0.326317 -0.100035 0.491242 -0.377807 0.273928 0.276652 4C 2dyz -0.095710 0.025023 0.275565 0.212573 0.022402 0.425848 4C 2dx2y2 -0.032291 -0.077337 -0.284194 -0.150890 0.007453 -0.248905 4C 2dxy -0.294415 -0.063647 0.045042 -0.346712 0.175155 -0.037948 4C 1f0 -0.018716 -0.014554 -0.018679 -0.001738 -0.031372 -0.046365 4C 1f+1 0.009396 0.033510 0.006438 -0.035788 0.020342 -0.025030 4C 1f-1 0.061814 -0.026983 0.018084 0.016100 0.024729 0.031819 4C 1f+2 0.017839 -0.000456 0.017156 -0.001255 0.027848 0.002146 4C 1f-2 0.032366 0.036633 0.030145 -0.013096 0.011234 0.020551 4C 1f+3 0.035842 -0.006046 0.020191 -0.002210 0.043377 0.016414 4C 1f-3 -0.012245 -0.007194 -0.020989 0.002635 0.017562 -0.023277 5C 1s -0.009816 0.006262 -0.002717 -0.004174 -0.001703 -0.009763 5C 2s -0.028338 0.018510 -0.006576 -0.014515 -0.004440 -0.029272 5C 3s 0.243487 -0.156479 0.132352 0.106806 0.030405 0.169074 5C 4s -0.067414 0.172816 -0.461603 0.234835 -0.068329 0.449162 5C 5s 0.150279 -0.867431 0.368220 -0.295427 0.297001 -0.634925 5C 1pz 0.089564 -0.047028 0.051085 0.105038 -0.086433 0.198131 5C 1px 0.145761 0.148972 -0.025539 -0.027098 0.168169 0.059318 5C 1py -0.126905 0.011919 -0.026643 -0.149328 0.059122 -0.217589 5C 2pz -0.557914 0.185384 -0.587726 -0.324834 0.202909 -1.078788 5C 2px -0.381807 -0.415404 -0.161307 -0.315355 -0.607166 -0.419090 5C 2py 0.722600 -0.167595 0.747638 0.861629 -0.326459 1.090272 5C 3pz -0.306946 0.390815 -0.841722 0.638354 -0.223110 0.762650 5C 3px 0.313189 0.340904 -0.784159 0.017323 0.010949 0.205957 5C 3py 0.445908 -0.677824 1.396742 -0.285858 -0.145588 -1.087699 5C 1dz2 0.082033 -0.031056 0.042959 0.022751 -0.021389 -0.030146 5C 1dxz 0.010649 0.007919 -0.003290 0.012020 -0.021322 0.019859 5C 1dyz 0.047501 -0.035561 0.071411 0.013046 -0.011777 0.054954 5C 1dx2y2 0.043569 -0.026104 0.042037 0.002572 -0.039073 -0.006577 5C 1dxy 0.032932 -0.020234 0.025917 -0.029370 0.054201 0.009882 5C 2dz2 0.080274 -0.042566 0.167078 -0.038083 0.185541 0.102858 5C 2dxz -0.037322 0.178768 0.443689 -0.092836 -0.040317 0.575812 5C 2dyz -0.099148 0.077842 -0.092851 -0.213321 -0.103495 -0.282261 5C 2dx2y2 -0.263373 0.189431 -0.506224 -0.527265 0.092235 -0.132130 5C 2dxy 0.136517 -0.154282 -0.351868 -0.097541 0.248401 -0.298385 5C 1f0 -0.055242 -0.015710 -0.016825 -0.030119 0.030617 -0.024640 5C 1f+1 0.025770 0.012582 0.016711 -0.004819 -0.022434 -0.001034 5C 1f-1 -0.012703 0.016499 -0.011041 0.017316 -0.003652 -0.028645 5C 1f+2 0.008054 0.053733 -0.000436 -0.007338 -0.005348 0.019215 5C 1f-2 -0.039544 -0.014943 -0.021998 0.016912 -0.040017 -0.017853 5C 1f+3 0.021615 0.036276 0.018808 0.002421 -0.030630 -0.019391 5C 1f-3 0.063229 0.036107 0.020600 0.011884 -0.009832 0.060382 6C 1s 0.009716 -0.006241 -0.002734 -0.004181 0.001678 -0.009756 6C 2s 0.028037 -0.018447 -0.006624 -0.014535 0.004361 -0.029255 6C 3s -0.242586 0.155963 0.132777 0.106899 -0.030048 0.168829 6C 4s 0.074399 -0.172718 -0.462069 0.235088 0.070214 0.450961 6C 5s -0.137230 0.865779 0.369743 -0.294243 -0.296798 -0.635003 6C 1pz 0.088935 -0.046718 -0.051273 -0.104846 -0.086912 -0.197785 6C 1px 0.145971 0.148880 0.025850 0.026680 0.168314 -0.060250 6C 1py -0.126275 0.011638 0.026756 0.149200 0.059737 0.217422 6C 2pz -0.555403 0.183402 0.588550 0.324552 0.204668 1.077396 6C 2px -0.382433 -0.416112 0.160455 0.316824 -0.606281 0.422325 6C 2py 0.720173 -0.164990 -0.748537 -0.861200 -0.329506 -1.090978 6C 3pz -0.306392 0.389658 0.842548 -0.637640 -0.225275 -0.764086 6C 3px 0.313008 0.339355 0.784651 -0.017299 0.010246 -0.206495 6C 3py 0.445795 -0.675441 -1.398398 0.285664 -0.143709 1.086775 6C 1dz2 -0.081817 0.030942 0.043084 0.022770 0.021405 -0.029817 6C 1dxz -0.010592 -0.007937 -0.003290 0.011947 0.021351 0.019740 6C 1dyz -0.046818 0.035319 0.071516 0.013029 0.011898 0.054742 6C 1dx2y2 -0.043585 0.026019 0.042149 0.002495 0.039057 -0.006624 6C 1dxy -0.032794 0.020175 0.025962 -0.029211 -0.054237 0.009936 6C 2dz2 -0.080434 0.042173 0.167148 -0.037636 -0.185414 0.102577 6C 2dxz 0.037866 -0.179834 0.443347 -0.093072 0.040239 0.574097 6C 2dyz 0.097557 -0.077245 -0.093059 -0.213739 0.102327 -0.282611 6C 2dx2y2 0.263248 -0.188005 -0.506882 -0.527385 -0.093787 -0.133816 6C 2dxy -0.137383 0.155086 -0.351560 -0.096897 -0.248710 -0.298267 6C 1f0 -0.055004 -0.015803 0.016839 0.030042 0.030747 0.024631 6C 1f+1 0.026016 0.012606 -0.016722 0.004894 -0.022384 0.001155 6C 1f-1 -0.012619 0.016456 0.011086 -0.017322 -0.003674 0.028357 6C 1f+2 0.007996 0.053747 0.000539 0.007389 -0.005324 -0.019184 6C 1f-2 -0.039682 -0.014981 0.021980 -0.016810 -0.040074 0.017914 6C 1f+3 0.021770 0.036281 -0.018763 -0.002316 -0.030608 0.019382 6C 1f-3 0.062906 0.036199 -0.020564 -0.011837 -0.009887 -0.060288 7C 1s 0.015600 -0.006444 -0.006159 -0.005989 -0.002112 -0.009718 7C 2s 0.047944 -0.019868 -0.016928 -0.018150 -0.007080 -0.028884 7C 3s -0.467051 0.124212 0.081913 0.137208 0.054539 0.163973 7C 4s 0.650610 0.181340 0.203891 -0.110581 0.110925 0.430203 7C 5s -0.814989 0.831081 1.009989 0.750476 0.958530 -0.394575 7C 1pz 0.139824 -0.161311 -0.050595 -0.093075 0.020735 -0.269988 7C 1px 0.070983 0.255289 0.017910 0.064688 -0.105039 0.017164 7C 1py 0.105162 0.020812 -0.008650 -0.055717 -0.031754 -0.134274 7C 2pz -0.449226 0.633414 0.643701 0.417815 0.154709 1.418925 7C 2px -0.366610 -1.007042 -0.057674 0.052262 0.384551 0.021103 7C 2py -0.336343 -0.113939 0.340228 0.355523 0.210157 0.719498 7C 3pz -0.829460 0.236656 0.956157 -0.128760 0.238369 -0.897481 7C 3px 0.375297 0.164179 0.374312 -0.391146 -0.053874 -0.099588 7C 3py -0.249349 0.089309 0.707194 -0.391009 0.031924 -0.555273 7C 1dz2 0.002684 -0.042010 -0.029897 -0.032481 0.019182 -0.019457 7C 1dxz -0.036556 0.042273 0.029859 -0.016240 -0.033589 0.041153 7C 1dyz 0.092216 -0.027892 -0.096770 -0.009413 0.014146 -0.047301 7C 1dx2y2 -0.008162 -0.001735 0.003685 -0.014560 -0.001716 0.006961 7C 1dxy 0.014211 0.007179 -0.024940 -0.016552 -0.030417 -0.002325 7C 2dz2 -0.188425 -0.062829 0.139206 0.433704 0.206272 0.326178 7C 2dxz 0.328061 0.099226 0.491147 -0.377093 -0.274938 0.277224 7C 2dyz 0.096319 -0.025934 0.275456 0.212405 -0.021649 0.424116 7C 2dx2y2 0.029461 0.078421 -0.284057 -0.150607 -0.008101 -0.247683 7C 2dxy 0.292525 0.064122 0.044783 -0.346153 -0.176281 -0.036245 7C 1f0 -0.018928 -0.014570 0.018647 0.001824 -0.031314 0.046451 7C 1f+1 0.009100 0.033530 -0.006358 0.035754 0.020417 0.024954 7C 1f-1 0.061760 -0.026918 -0.018180 -0.016189 0.024669 -0.031713 7C 1f+2 0.018052 -0.000447 -0.017173 0.001162 0.027881 -0.002303 7C 1f-2 0.032369 0.036683 -0.030095 0.013089 0.011250 -0.020497 7C 1f+3 0.035925 -0.006011 -0.020214 0.002096 0.043361 -0.016539 7C 1f-3 -0.012442 -0.007223 0.020991 -0.002690 0.017558 0.023163 8C 1s 0.003512 0.001506 -0.005002 0.005464 0.001303 0.000621 8C 2s 0.010017 0.015357 -0.007806 0.012868 -0.000343 -0.002905 8C 3s -0.212562 -0.138641 0.156975 0.024124 0.057871 0.169896 8C 4s 1.053400 -0.225012 -1.147692 -0.130461 0.212600 -1.394487 8C 5s -0.267594 -1.845548 -1.696749 1.070548 0.288409 2.736614 8C 1pz 0.014355 0.009978 -0.054562 -0.010114 -0.008879 0.020145 8C 1px -0.010001 -0.160392 -0.006212 -0.036918 0.036803 0.096731 8C 1py -0.085045 0.042693 0.128059 -0.020890 -0.005740 0.010160 8C 2pz -0.308240 -0.144498 0.603265 0.891294 0.512063 0.358328 8C 2px 0.029697 0.895650 -0.072705 0.578871 -0.161893 -0.066883 8C 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0.000690 0.069671 5C 1f-3 -0.014595 -0.035079 -0.006228 -0.007427 0.028634 0.011744 6C 1s -0.002333 -0.001282 0.002261 0.003428 0.001688 0.009938 6C 2s -0.005792 -0.000751 0.013801 0.011222 0.004482 0.039525 6C 3s 0.063521 -0.052877 -0.163577 0.016832 -0.121083 -0.607584 6C 4s -0.334798 0.067421 0.289913 -0.576737 0.503234 2.014089 6C 5s 0.069876 0.873729 -0.663354 -0.163344 -0.281476 -0.760377 6C 1pz -0.055052 -0.011320 -0.027313 0.036719 0.060615 -0.091009 6C 1px 0.140036 0.157962 -0.028519 -0.010259 -0.206884 -0.008463 6C 1py 0.026391 0.001149 0.041217 -0.039705 -0.018613 0.112080 6C 2pz 0.247424 -0.026577 0.506762 -0.080951 -0.196429 1.126933 6C 2px -0.460802 -0.201900 0.388210 0.153708 0.200366 0.313887 6C 2py 0.141530 0.013207 -0.631207 0.151937 0.057011 -1.390860 6C 3pz 0.299111 0.880510 0.076855 0.175369 -0.638628 0.699578 6C 3px 0.066967 0.039828 -0.427810 0.003072 -0.346552 0.345518 6C 3py 0.154706 -1.005406 -0.035937 -0.159472 0.778845 -0.940845 6C 1dz2 -0.052735 -0.017844 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0.039271 0.009628 -0.036482 8C 1f-3 0.046144 0.017897 -0.021169 0.012492 -0.013754 -0.063291 9C 1s -0.002945 0.002293 -0.000470 0.000519 -0.000569 0.002386 9C 2s -0.000371 -0.003493 -0.003765 0.012598 -0.001501 0.002366 9C 3s 0.137337 0.017689 0.085889 -0.263012 0.059450 -0.206561 9C 4s -1.669279 0.652703 0.067486 0.372423 -0.651074 2.186048 9C 5s -0.814600 2.707561 0.645435 -2.914166 -0.132502 0.297612 9C 1pz -0.071464 0.014329 0.022334 -0.008241 -0.016514 0.013994 9C 1px -0.087111 0.092427 0.010485 -0.159432 -0.013634 0.065368 9C 1py -0.098246 0.132064 -0.068310 0.007527 0.037752 0.078543 9C 2pz 0.548314 0.146372 -0.292751 -0.356223 0.328591 -0.636910 9C 2px 0.606879 -0.163200 -0.544037 1.047857 0.317548 -0.413906 9C 2py 0.651563 -0.835103 0.809498 -0.536456 -0.523457 -0.710358 9C 3pz 0.193403 -0.564557 -0.309098 0.724431 0.012121 0.124840 9C 3px 0.168438 0.553135 -0.589029 0.015627 0.615167 -0.456433 9C 3py 0.053748 -0.433250 0.264538 -0.090080 -0.058657 -0.194713 9C 1dz2 -0.016546 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2dx2y2 0.232032 -0.094305 0.536537 0.205174 -0.081962 -0.411031 5C 2dxy 0.450246 -0.217626 0.354302 0.274483 0.060729 -0.126514 5C 1f0 0.018239 0.057123 -0.021710 -0.021878 -0.061519 0.026956 5C 1f+1 -0.024967 -0.010733 0.046220 -0.007751 0.003866 -0.025518 5C 1f-1 0.005405 -0.043233 0.041091 -0.016615 -0.056564 -0.105580 5C 1f+2 0.027950 0.025735 -0.026163 0.054323 0.072773 0.034251 5C 1f-2 0.085968 0.026542 -0.007852 0.003657 0.001335 -0.018416 5C 1f+3 -0.033224 0.000743 0.022726 -0.028078 0.020535 0.028977 5C 1f-3 -0.035881 0.012377 0.013813 0.067444 -0.015967 0.016615 6C 1s 0.012175 -0.002767 0.008904 -0.004869 -0.001824 -0.001910 6C 2s 0.046058 -0.011380 0.031201 -0.015326 -0.009198 -0.007182 6C 3s -0.554472 0.072460 -0.340771 0.282777 0.223766 0.137050 6C 4s 1.110578 0.425878 0.297797 -0.389570 -0.840716 -0.309529 6C 5s -2.151695 0.779946 -0.866483 0.160446 -0.078266 -0.318478 6C 1pz -0.069690 0.016865 0.005792 -0.070198 0.000716 -0.005911 6C 1px 0.028897 -0.020776 0.190605 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-0.632529 -0.166324 0.762835 5C 3px 0.798266 -1.334061 -0.157836 -0.575179 0.086136 -0.011898 5C 3py -0.467200 1.707007 -0.436804 -0.013605 -0.618256 0.274785 5C 1dz2 -0.023379 -0.048174 -0.029219 0.059770 -0.043129 -0.033696 5C 1dxz -0.037638 -0.060581 -0.017984 0.027672 -0.015401 -0.040386 5C 1dyz -0.052483 0.112983 -0.041440 0.020124 -0.014942 0.026479 5C 1dx2y2 0.020763 -0.025575 -0.042080 0.051657 -0.033891 -0.025920 5C 1dxy -0.001028 0.031654 0.028100 0.101332 -0.037810 -0.052129 5C 2dz2 0.185507 0.227113 0.133573 -0.008866 0.069467 0.001268 5C 2dxz 0.074942 0.595203 0.008968 -0.055442 0.064526 0.162976 5C 2dyz -0.028586 -0.363527 0.211409 -0.084874 0.085617 -0.004277 5C 2dx2y2 -0.305191 -0.427525 -0.019273 -0.085596 0.099691 0.100651 5C 2dxy 0.077267 -0.522538 0.061548 -0.112750 0.012709 0.035093 5C 1f0 -0.039476 -0.014181 -0.005878 0.014382 -0.035807 0.029895 5C 1f+1 0.040121 0.046395 0.011371 0.105835 0.113818 -0.112607 5C 1f-1 -0.033472 0.025016 -0.022047 0.068175 0.106762 -0.120597 5C 1f+2 0.005734 -0.081416 0.054179 -0.105463 -0.105097 0.098106 5C 1f-2 -0.051350 -0.000462 -0.020154 0.064414 -0.000012 -0.017070 5C 1f+3 0.080258 -0.038239 0.035330 0.002114 -0.040895 0.006630 5C 1f-3 0.000841 0.053365 -0.027576 0.116455 0.053097 -0.069025 6C 1s -0.002152 -0.001258 0.004834 0.001917 0.000920 -0.000008 6C 2s -0.010220 -0.001407 0.018203 0.004692 0.002860 -0.000504 6C 3s -0.143064 -0.120306 -0.423120 0.041412 -0.114887 0.009962 6C 4s 1.437161 0.977662 1.484866 -0.457883 0.568459 -0.107990 6C 5s 1.334577 0.006456 0.318649 -0.636291 0.429559 -0.470995 6C 1pz 0.010257 -0.078734 0.016433 -0.004984 0.039510 -0.011234 6C 1px 0.013526 -0.013797 0.001678 -0.023765 0.022658 0.030071 6C 1py -0.007119 0.070605 -0.032853 0.015226 -0.018905 0.013925 6C 2pz -0.208857 0.899836 0.048969 -0.110311 -0.226763 0.041726 6C 2px -0.049800 0.477899 -0.132776 -0.107185 -0.033959 -0.173435 6C 2py 0.220996 -1.052978 -0.012666 0.100780 0.084820 -0.094002 6C 3pz 0.256591 1.396330 0.491587 -0.631772 -0.184759 -0.762141 6C 3px 0.799104 1.334604 -0.156276 -0.576824 0.086200 0.010695 6C 3py -0.471819 -1.708243 -0.440853 -0.010615 -0.625259 -0.258143 6C 1dz2 0.024065 -0.048185 0.029380 -0.059681 0.042361 -0.035417 6C 1dxz 0.037701 -0.060533 0.017897 -0.027435 0.014392 -0.041277 6C 1dyz 0.052320 0.113027 0.041525 -0.020315 0.015414 0.026186 6C 1dx2y2 -0.020348 -0.025722 0.042187 -0.051594 0.033228 -0.027267 6C 1dxy 0.000850 0.031567 -0.028235 -0.101202 0.036385 -0.053240 6C 2dz2 -0.186442 0.226728 -0.133799 0.008603 -0.069336 0.003710 6C 2dxz -0.075049 0.594906 -0.008281 0.053991 -0.060734 0.166487 6C 2dyz 0.029525 -0.363461 -0.211313 0.085327 -0.084799 -0.002944 6C 2dx2y2 0.303366 -0.426846 0.018277 0.086186 -0.097360 0.102905 6C 2dxy -0.076997 -0.522375 -0.061890 0.113270 -0.011373 0.034109 6C 1f0 -0.039663 0.014126 -0.006013 0.014469 -0.036541 -0.028969 6C 1f+1 0.040313 -0.046149 0.011615 0.105558 0.116466 0.110140 6C 1f-1 -0.032785 -0.024927 -0.021514 0.067757 0.109734 0.118164 6C 1f+2 0.005421 0.081210 0.053941 -0.105240 -0.107549 -0.095973 6C 1f-2 -0.051224 0.000447 -0.020063 0.064310 0.000460 0.017445 6C 1f+3 0.079987 0.038362 0.035228 0.002163 -0.041172 -0.005529 6C 1f-3 0.000834 -0.053283 -0.027518 0.116318 0.054849 0.068053 7C 1s 0.004066 0.002442 0.001294 0.004520 -0.000204 0.001054 7C 2s 0.013640 0.007139 0.002715 0.022289 -0.003239 0.006775 7C 3s -0.038013 0.020336 0.059522 -0.486897 -0.235562 -0.115583 7C 4s -0.857045 -0.869646 -0.616981 1.791240 1.566366 0.206790 7C 5s -0.813480 -0.375026 -0.070069 0.156349 1.136717 0.546392 7C 1pz 0.063297 0.098025 0.071937 -0.027295 0.049572 0.018298 7C 1px 0.050739 0.032961 0.044371 0.030991 -0.000574 -0.008698 7C 1py 0.088068 0.108134 0.052613 0.003485 0.000399 0.019926 7C 2pz -0.646858 -1.277928 -0.634572 1.157980 -0.659175 0.094122 7C 2px -0.201827 -0.393757 -0.289632 0.023392 -0.050577 0.085101 7C 2py -0.613542 -1.039029 -0.428827 0.687916 -0.300685 0.022979 7C 3pz -0.263507 -2.041014 -0.208323 0.299228 0.505061 0.731414 7C 3px -0.152341 -0.640867 -0.576616 0.013322 0.260445 -0.022826 7C 3py -0.259164 -1.600257 0.190798 -0.172747 0.835311 -0.511648 7C 1dz2 0.083983 0.070476 0.058332 -0.019278 -0.024245 0.043205 7C 1dxz 0.047650 0.058373 -0.035177 -0.051984 0.033158 0.034458 7C 1dyz 0.035599 0.079128 -0.023919 -0.112940 0.020976 -0.035046 7C 1dx2y2 0.082712 0.077733 -0.001327 0.081876 -0.067382 0.108825 7C 1dxy -0.015139 -0.012727 0.024227 -0.063510 -0.016469 -0.057434 7C 2dz2 -0.008929 -0.534408 0.017316 0.439150 -0.234719 0.019333 7C 2dxz -0.232204 -0.440947 -0.399878 0.121498 -0.024711 -0.203757 7C 2dyz -0.169378 -0.632003 -0.118531 0.604386 -0.053591 0.078299 7C 2dx2y2 0.113322 0.638211 0.140176 -0.387591 0.321891 -0.166810 7C 2dxy -0.003660 0.262525 -0.297450 0.068521 0.221428 0.109329 7C 1f0 0.062083 0.110770 0.036894 0.033280 -0.052764 0.066036 7C 1f+1 -0.005779 0.007601 0.034608 -0.026680 0.099495 -0.080675 7C 1f-1 -0.029951 -0.015350 -0.022048 -0.036060 0.090626 -0.036536 7C 1f+2 0.009078 0.043061 -0.076463 0.027424 -0.068547 0.072378 7C 1f-2 -0.022368 0.072851 -0.093608 0.023731 -0.088589 0.132870 7C 1f+3 0.028729 0.081003 0.055609 -0.122324 0.079484 -0.091723 7C 1f-3 -0.025025 -0.026667 -0.165762 0.033092 -0.002972 0.096869 8C 1s -0.002129 -0.003205 -0.003725 0.001960 -0.000636 0.000453 8C 2s -0.007306 -0.005913 -0.010973 0.001867 0.001252 0.001382 8C 3s 0.044174 0.249397 0.154582 -0.046572 -0.069705 -0.048676 8C 4s 0.196958 -1.752564 -0.857100 0.389356 0.003093 0.117157 8C 5s -1.243694 -1.644043 -0.680889 0.642934 -0.825799 0.333732 8C 1pz -0.042795 -0.090435 -0.050312 0.081425 -0.095292 -0.012795 8C 1px 0.042609 -0.032712 0.034341 0.077410 -0.020311 0.024523 8C 1py 0.041509 0.095261 0.052483 0.006429 -0.069536 -0.015143 8C 2pz 0.126599 1.013872 0.208524 0.168024 -0.436970 -0.178765 8C 2px 0.025519 0.273369 0.111893 -0.181022 0.045319 -0.098152 8C 2py -0.110388 -1.099225 -0.360987 0.453747 -0.417111 -0.179575 8C 3pz 0.411324 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0.007067 0.005798 -0.000469 -0.002630 3C 2s 0.002384 0.005690 0.018992 0.013443 -0.000181 -0.006559 3C 3s 0.413322 -0.340148 0.143789 -0.515864 -0.143801 -0.066551 3C 4s -2.341878 2.219445 -0.558902 3.527511 0.420864 0.323400 3C 5s 1.230973 -0.767694 0.892376 -4.144731 -0.872033 -0.394205 3C 1pz 0.000475 -0.110417 -0.239947 -0.231188 -0.032717 0.166918 3C 1px 0.070096 -0.112456 0.123553 -0.083734 -0.070203 0.010370 3C 1py -0.234231 0.112142 -0.211415 0.119856 0.011135 0.173786 3C 2pz -1.974771 0.477233 -1.081489 1.604531 1.085193 0.198368 3C 2px -0.277795 0.355019 0.074772 0.274321 0.439513 -0.477008 3C 2py 0.974650 -1.133894 -0.415876 -2.113391 0.377144 -0.265749 3C 3pz 0.087150 -0.025480 0.276989 -0.151239 -0.010846 -0.193648 3C 3px 0.321654 -0.185860 0.028358 -0.688677 0.032278 -0.282375 3C 3py 0.064626 0.081691 0.030509 0.464098 0.277759 -0.294604 3C 1dz2 0.024299 -0.000373 -0.057899 -0.145906 -0.143784 0.100554 3C 1dxz -0.075657 0.006152 -0.100876 0.007057 0.131563 -0.038465 3C 1dyz 0.074667 -0.060467 0.024011 -0.174397 0.030881 -0.045819 3C 1dx2y2 -0.085079 -0.015502 -0.009603 0.065474 -0.078680 0.095616 3C 1dxy -0.021679 -0.105949 -0.087832 -0.101316 0.147518 -0.057119 3C 2dz2 -0.114799 0.022926 0.364865 0.439177 0.260292 -0.418190 3C 2dxz 0.107832 0.320113 0.307251 0.471443 -0.667545 0.329682 3C 2dyz 0.185444 -0.341796 -0.247875 -0.304175 -0.095109 0.100307 3C 2dx2y2 0.884560 -0.087762 0.620095 -0.591060 -0.175120 -0.449477 3C 2dxy 0.595093 0.119259 0.439582 -0.301249 -0.671244 0.291394 3C 1f0 0.143480 0.007509 0.191319 -0.002750 -0.060571 -0.102941 3C 1f+1 -0.003520 -0.026161 0.025344 -0.038647 0.047526 -0.017692 3C 1f-1 -0.064968 -0.071563 -0.138880 -0.048282 0.112205 0.015687 3C 1f+2 0.064105 -0.052433 0.115473 -0.095567 -0.120202 0.037328 3C 1f-2 0.020153 -0.046487 -0.056677 -0.038673 0.056825 -0.003393 3C 1f+3 0.045139 0.013702 0.150232 0.015690 -0.031321 -0.054508 3C 1f-3 0.089148 0.018173 0.131223 0.045963 -0.005241 -0.074386 4C 1s 0.002949 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-0.076624 4C 1dyz -0.049558 0.079839 -0.035969 -0.045594 -0.031692 -0.101813 4C 1dx2y2 0.013845 -0.095437 0.030653 0.073885 -0.004658 0.026229 4C 1dxy -0.029374 0.040699 0.003692 -0.063341 0.083864 0.141262 4C 2dz2 0.571580 -0.128481 0.061153 0.257696 -0.118065 0.315471 4C 2dxz 0.593693 0.112548 0.033050 0.416098 -0.210970 0.589274 4C 2dyz 0.703872 -0.465682 0.018913 0.598391 -0.244515 0.585298 4C 2dx2y2 -0.657608 -0.061443 -0.133920 -0.418556 0.234647 -0.301612 4C 2dxy 0.011719 -0.233102 -0.144283 0.325303 -0.401669 -0.287380 4C 1f0 0.029394 -0.046348 -0.010938 0.100246 -0.023153 0.024419 4C 1f+1 -0.029856 0.041374 0.006368 -0.053263 0.039577 0.022743 4C 1f-1 0.080141 0.013723 0.018899 0.030214 0.008749 0.110836 4C 1f+2 -0.049898 -0.028247 -0.031900 -0.011784 -0.037628 -0.081684 4C 1f-2 0.133745 -0.055518 0.039950 0.110579 -0.002532 -0.014967 4C 1f+3 -0.039012 -0.037261 0.056479 0.046395 0.102054 -0.047141 4C 1f-3 0.039378 0.031519 0.062125 -0.043197 0.051891 0.027002 5C 1s 0.004307 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0.147844 5C 1dyz 0.072384 -0.072783 -0.018686 -0.134726 -0.024975 0.017623 5C 1dx2y2 -0.049433 -0.085868 -0.114358 -0.051746 0.135881 -0.061550 5C 1dxy 0.027258 -0.097233 -0.102992 -0.110190 -0.060114 0.124112 5C 2dz2 0.116952 0.221186 0.111254 -0.144209 -0.130949 0.240287 5C 2dxz 0.641375 -0.052536 0.516136 -0.612267 0.191011 -0.730955 5C 2dyz -0.486809 0.531809 -0.125749 0.671947 0.113089 -0.039794 5C 2dx2y2 -0.225462 0.071285 0.203521 0.700930 -0.217246 -0.130441 5C 2dxy -0.599714 0.180162 0.143722 0.958721 0.389123 -0.191921 5C 1f0 -0.009283 -0.015430 -0.042995 0.080738 0.060128 -0.026368 5C 1f+1 -0.019314 0.040071 0.029957 0.066310 0.019611 -0.012381 5C 1f-1 0.010040 0.032509 -0.028608 0.103614 0.044600 0.016157 5C 1f+2 -0.022153 0.025887 0.092354 0.084688 -0.128629 0.033724 5C 1f-2 -0.055579 -0.007388 -0.079783 0.090517 0.060867 0.028911 5C 1f+3 -0.029467 0.018171 0.019907 -0.009643 0.113674 0.003777 5C 1f-3 0.012025 -0.080569 0.034794 0.014350 0.033807 -0.025804 6C 1s -0.004304 -0.000300 0.003576 0.005279 -0.000442 -0.001188 6C 2s -0.020123 -0.010199 0.013326 0.027640 -0.003401 -0.002728 6C 3s 0.481689 0.551974 -0.168490 -0.502558 0.233727 0.067134 6C 4s -2.173416 -2.371985 0.559405 1.736611 -1.097336 -0.179503 6C 5s 0.194533 -0.126697 -0.165027 -2.024247 0.298463 0.032082 6C 1pz 0.072932 0.011602 -0.010172 -0.102025 -0.005260 -0.033259 6C 1px 0.036500 0.021411 -0.009886 -0.039267 -0.034780 0.005137 6C 1py -0.086309 -0.001879 0.020943 0.138415 -0.058030 0.031316 6C 2pz -1.085956 -0.478557 0.232297 1.644314 -0.071471 0.361371 6C 2px -1.005926 -0.601934 0.438444 1.131314 -0.056240 0.014010 6C 2py 1.349293 0.615136 -0.157570 -2.209820 0.320381 -0.203951 6C 3pz 0.400314 0.374807 -0.324922 -1.290862 0.650473 0.049755 6C 3px -0.572745 0.058303 0.242170 -0.013040 -0.054420 0.233229 6C 3py -0.531802 -0.414977 0.465793 1.285089 -0.395310 0.386928 6C 1dz2 0.106109 -0.063652 -0.028770 -0.073339 0.196630 0.188640 6C 1dxz 0.113340 0.014821 -0.198721 -0.031889 -0.011036 -0.147888 6C 1dyz -0.071967 -0.073133 -0.018604 0.134755 -0.024821 -0.017671 6C 1dx2y2 0.049595 -0.085699 -0.114387 0.051531 0.135865 0.061705 6C 1dxy -0.027108 -0.097394 -0.102985 0.110194 -0.059854 -0.124133 6C 2dz2 -0.117616 0.220750 0.111435 0.144582 -0.130083 -0.239870 6C 2dxz -0.639985 -0.055336 0.516540 0.612126 0.190640 0.731323 6C 2dyz 0.484429 0.534002 -0.126170 -0.671854 0.112615 0.040143 6C 2dx2y2 0.225554 0.072370 0.203256 -0.700704 -0.218404 0.129606 6C 2dxy 0.598999 0.182949 0.143317 -0.959185 0.387696 0.192250 6C 1f0 -0.009422 0.015427 0.043035 0.080777 -0.059976 -0.026405 6C 1f+1 -0.018731 -0.040300 -0.029938 0.066345 -0.019631 -0.012446 6C 1f-1 0.010631 -0.032593 0.028611 0.103669 -0.044503 0.016172 6C 1f+2 -0.022460 -0.025877 -0.092327 0.084519 0.128627 0.033863 6C 1f-2 -0.055478 0.007133 0.079824 0.090588 -0.060759 0.028913 6C 1f+3 -0.029416 -0.018293 -0.019888 -0.009475 -0.113648 0.003442 6C 1f-3 0.011959 0.080535 -0.034762 0.014486 -0.033583 -0.025762 7C 1s 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-0.026747 0.076487 7C 1dyz 0.049137 0.079965 -0.036037 0.045701 -0.031666 0.101556 7C 1dx2y2 -0.013032 -0.095360 0.030683 -0.073718 -0.004763 -0.026166 7C 1dxy 0.028944 0.040806 0.003674 0.063071 0.083996 -0.140811 7C 2dz2 -0.570954 -0.130435 0.061841 -0.257657 -0.117569 -0.315634 7C 2dxz -0.594883 0.110382 0.033411 -0.415965 -0.210698 -0.589197 7C 2dyz -0.701762 -0.468048 0.019615 -0.598196 -0.244436 -0.585205 7C 2dx2y2 0.657173 -0.059344 -0.134587 0.417937 0.234243 0.301861 7C 2dxy -0.010300 -0.233255 -0.144409 -0.324530 -0.402109 0.285987 7C 1f0 0.029450 0.046456 0.010964 0.100217 0.023211 0.024429 7C 1f+1 -0.029999 -0.041554 -0.006381 -0.053252 -0.039755 0.022577 7C 1f-1 0.080016 -0.013508 -0.019018 0.030218 -0.008892 0.110654 7C 1f+2 -0.049684 0.028156 0.031943 -0.011688 0.037640 -0.081391 7C 1f-2 0.133974 0.056144 -0.040006 0.110583 0.002680 -0.014814 7C 1f+3 -0.039520 0.036966 -0.056457 0.046397 -0.101891 -0.047333 7C 1f-3 0.039845 -0.031299 -0.062169 -0.043104 -0.051951 0.026894 8C 1s -0.000834 0.003331 0.007067 -0.005799 -0.000482 0.002628 8C 2s -0.002394 0.005685 0.018989 -0.013449 -0.000217 0.006559 8C 3s -0.411913 -0.341924 0.144131 0.515906 -0.143453 0.066240 8C 4s 2.332351 2.229787 -0.560805 -3.527101 0.418523 -0.322545 8C 5s -1.226431 -0.772444 0.893909 4.144813 -0.867627 0.393477 8C 1pz 0.000122 0.110544 0.239937 -0.231222 0.032211 0.166871 8C 1px 0.069664 0.112731 -0.123574 -0.083708 0.070265 0.010431 8C 1py -0.233638 -0.113095 0.211590 0.119807 -0.011335 0.173661 8C 2pz -1.972298 -0.485510 1.082999 1.605645 -1.083645 0.196669 8C 2px -0.276697 -0.356212 -0.074462 0.274841 -0.438246 -0.477759 8C 2py 0.969309 1.138788 0.415208 -2.112667 -0.378349 -0.266283 8C 3pz 0.087753 0.025562 -0.277120 -0.151023 0.011013 -0.193400 8C 3px 0.320378 0.187270 -0.028523 -0.688572 -0.032540 -0.282460 8C 3py 0.065532 -0.081511 -0.030381 0.464351 -0.276499 -0.294671 8C 1dz2 -0.024213 -0.000540 -0.057870 0.146116 -0.143341 -0.100666 8C 1dxz 0.075683 0.006404 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0.005380 -0.074362 9C 1s 0.002683 0.002749 -0.000008 0.001247 0.001139 0.001737 9C 2s 0.004947 0.005732 0.002543 0.004108 0.006106 0.001771 9C 3s -0.362402 -0.347285 -0.073403 -0.397186 -0.251137 -0.210509 9C 4s 2.956861 2.108298 0.092023 2.464176 1.250960 2.075231 9C 5s -3.632664 -1.336184 -0.153628 -2.405545 -0.189372 -2.080231 9C 1pz 0.144395 0.133284 0.023639 0.187492 0.094560 0.109186 9C 1px 0.024972 0.096426 -0.044856 0.076597 -0.056622 -0.096489 9C 1py 0.058010 0.075085 -0.014544 -0.028163 -0.010863 0.117708 9C 2pz -2.091540 -0.763537 -0.124576 -1.396040 -1.098609 -1.144084 9C 2px 0.148813 -0.105487 -0.350676 0.708956 -0.374495 -0.044998 9C 2py -0.510528 -0.917351 0.090667 -1.110552 0.006183 -0.739363 9C 3pz 0.359120 0.212119 0.021340 0.273494 -0.087236 0.257872 9C 3px 0.274121 0.010229 -0.088355 0.264685 0.042616 0.400460 9C 3py 0.542762 0.224892 -0.015432 0.298447 0.018473 0.290739 9C 1dz2 0.008866 0.040322 -0.062193 -0.021426 -0.100846 0.037853 9C 1dxz -0.046395 0.011765 0.024804 -0.119448 0.004448 0.049399 9C 1dyz 0.131881 0.041756 0.017339 0.090590 0.079952 0.036038 9C 1dx2y2 0.068031 -0.082609 0.024369 -0.046377 0.068048 0.014167 9C 1dxy 0.072663 0.010485 -0.033473 0.088391 -0.028172 0.133190 9C 2dz2 0.491559 0.214843 0.128375 0.347343 0.414826 0.229511 9C 2dxz 0.450970 0.103215 -0.250461 0.512021 -0.213952 0.035196 9C 2dyz 0.159146 0.316710 0.030888 0.355691 0.060436 0.342947 9C 2dx2y2 -0.575933 0.351203 -0.055847 0.186432 -0.403639 -0.162671 9C 2dxy -0.118048 0.013922 0.156509 -0.282103 0.203808 -0.394538 9C 1f0 -0.010519 -0.078401 0.044304 -0.112363 0.032839 -0.007786 9C 1f+1 0.044176 0.015688 -0.044826 0.028278 -0.055331 -0.047950 9C 1f-1 -0.054490 -0.001249 0.008295 0.049731 -0.010530 -0.019331 9C 1f+2 0.070394 0.041404 -0.000741 0.039712 0.008588 0.015967 9C 1f-2 0.035884 -0.007927 0.009960 -0.038157 0.010702 0.018857 9C 1f+3 -0.044379 -0.048583 0.005853 -0.142487 -0.040100 0.068482 9C 1f-3 0.028445 -0.010902 -0.054778 -0.025781 -0.054567 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0.001582 35O 3s 0.089682 -0.059249 -0.109153 0.145257 -0.033044 -0.023102 35O 4s -0.384892 0.308255 0.677387 -0.558459 0.093545 -0.026475 35O 5s 0.121921 1.341001 0.021972 0.652050 -0.445831 -0.832326 35O 1pz 0.002231 0.108429 -0.114905 -0.156026 0.002679 0.122848 35O 1px 0.071736 -0.064907 -0.038508 -0.035188 0.057330 0.026846 35O 1py -0.056345 -0.068371 0.048842 0.065762 0.033704 0.003676 35O 2pz 0.012160 -0.096310 0.104706 0.229320 -0.014912 -0.227471 35O 2px -0.219296 0.381628 0.322410 -0.058589 -0.121260 -0.186381 35O 2py 0.094224 0.295951 0.021469 -0.075699 -0.110258 -0.123887 35O 3pz -0.017852 -0.147194 -0.231369 -0.504865 0.215101 0.693435 35O 3px 0.096153 0.204321 -0.121594 -0.105575 0.117959 -0.027177 35O 3py 0.018764 -0.194832 -0.143545 -0.030408 -0.030090 0.175828 35O 1dz2 0.000809 -0.003458 -0.007402 0.006713 -0.004861 -0.004622 35O 1dxz -0.000417 -0.001953 0.008107 0.009084 -0.001498 -0.007284 35O 1dyz 0.009597 0.000657 0.002817 0.014358 -0.005405 -0.010986 35O 1dx2y2 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0.166784 0.369715 -0.317523 -0.296328 2C 1s -0.001824 -0.001985 -0.003585 -0.002212 -0.000699 -0.001720 2C 2s -0.006525 -0.004373 -0.013817 -0.004044 -0.001196 -0.005303 2C 3s -0.083238 -0.313334 0.035646 -0.150572 -0.112058 0.093972 2C 4s 0.813879 2.238902 0.396474 0.443895 0.736429 -0.662678 2C 5s -0.757778 -1.556143 -0.658656 1.706209 0.100962 1.992444 2C 1pz -0.199937 -0.122447 -0.199909 -0.084928 -0.104334 0.094277 2C 1px 0.112415 -0.005796 0.104430 -0.047346 0.081553 -0.036282 2C 1py 0.194330 0.007211 0.205421 0.116583 0.055377 -0.042142 2C 2pz -0.565230 1.450533 -1.301137 0.426553 0.348594 -0.036871 2C 2px 0.339853 0.902630 0.963940 0.029321 0.676687 0.484491 2C 2py 0.286860 1.406676 0.638771 0.959824 0.341346 0.094269 2C 3pz -0.016339 -0.268716 -0.029483 0.443147 0.065805 0.400995 2C 3px 0.212061 -0.040046 0.152809 0.080348 0.089522 0.100914 2C 3py -0.137554 -0.202335 -0.130342 0.217460 -0.012341 0.230447 2C 1dz2 -0.068662 -0.101671 -0.083446 -0.097655 -0.097979 -0.039325 2C 1dxz 0.056457 0.045097 0.134128 -0.037389 0.054167 0.042994 2C 1dyz 0.124039 -0.074070 0.053367 -0.112200 -0.014533 -0.117643 2C 1dx2y2 -0.092398 -0.019951 -0.162142 -0.048052 -0.024596 -0.007940 2C 1dxy 0.075675 -0.020594 0.044941 -0.052953 -0.022431 -0.147695 2C 2dz2 0.301817 0.607255 0.233802 0.439490 0.421843 0.092000 2C 2dxz -0.263775 -0.037981 -0.457155 -0.011424 -0.252875 -0.145811 2C 2dyz -0.153463 0.572485 -0.057997 0.422675 0.124881 0.206843 2C 2dx2y2 0.387886 0.021074 0.730833 0.322884 0.140841 -0.043624 2C 2dxy 0.039736 0.123722 0.132261 0.006498 0.074293 0.113185 2C 1f0 0.056046 0.102497 0.107315 0.082956 0.087154 0.012226 2C 1f+1 0.131484 0.049938 0.146342 0.066349 0.071721 -0.008984 2C 1f-1 -0.105948 0.006250 -0.126688 0.002840 -0.051791 0.079541 2C 1f+2 -0.071961 -0.029303 -0.065004 0.013972 -0.016817 -0.014503 2C 1f-2 0.078218 -0.032652 0.031803 -0.008586 -0.035348 -0.071029 2C 1f+3 0.073149 0.003073 0.031842 0.058636 -0.013770 -0.054951 2C 1f-3 0.104714 0.062345 0.123252 0.113437 0.081942 0.033935 3C 1s -0.005950 -0.000655 -0.003694 -0.000730 -0.000559 -0.002335 3C 2s -0.019088 -0.003993 -0.013944 -0.002554 -0.002193 -0.007766 3C 3s 0.186006 0.011423 -0.000020 0.164069 0.125077 0.008354 3C 4s -0.731245 0.417936 0.968402 -0.914549 -1.336286 0.216547 3C 5s 1.294820 -0.424422 -0.340960 0.198291 1.755767 2.240777 3C 1pz 0.060198 -0.034817 -0.074600 0.068784 0.036771 0.007330 3C 1px -0.087287 -0.048774 -0.099080 0.038566 -0.045985 0.001893 3C 1py -0.094322 0.003539 0.005700 -0.025467 -0.027012 -0.023161 3C 2pz -0.542610 -0.171132 0.252944 -0.679094 -0.329709 0.243177 3C 2px 0.156952 0.187955 0.404408 0.109852 -0.892061 0.621824 3C 2py 0.187524 -0.274307 -0.753479 0.837203 0.873364 -0.298350 3C 3pz 0.014115 0.012977 -0.040041 -0.028245 0.203193 0.388909 3C 3px 0.252623 -0.098847 -0.094983 0.104766 0.194612 0.276092 3C 3py -0.274098 0.086682 -0.026724 0.008123 -0.297157 -0.390116 3C 1dz2 0.119195 -0.011249 0.039914 0.040491 -0.013942 0.042630 3C 1dxz 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-0.028712 -0.018903 0.035614 -0.061897 4C 1s -0.000087 -0.002146 -0.001381 -0.000308 -0.001169 -0.000952 4C 2s -0.003099 -0.012155 -0.005412 0.001945 -0.004343 0.001762 4C 3s 0.035670 0.359245 -0.131130 0.119745 0.027968 -0.176771 4C 4s 0.007599 -1.801753 1.047105 -0.796629 -0.214843 0.927520 4C 5s 0.169157 0.802129 0.989443 -0.362144 0.291271 -0.548648 4C 1pz 0.010731 -0.137720 0.015559 -0.058594 -0.045742 0.026214 4C 1px -0.078668 -0.004993 -0.048060 0.044741 -0.013603 0.023062 4C 1py -0.027824 -0.074628 -0.017588 -0.008520 -0.045575 0.033396 4C 2pz 0.020299 1.764206 -0.140722 0.739594 0.674706 0.250428 4C 2px 0.048817 0.508778 0.319692 -0.210565 -0.047171 0.009270 4C 2py 0.123105 1.240938 0.146651 0.350421 0.398700 0.087794 4C 3pz -0.025575 -0.990617 0.108777 0.918108 0.186139 0.802223 4C 3px -0.813450 0.216551 -0.171993 0.363992 -0.050077 0.324886 4C 3py -0.000513 -0.461642 0.132280 0.769907 0.189903 0.578304 4C 1dz2 0.161355 -0.037242 0.107024 -0.089068 -0.082028 -0.054485 4C 1dxz 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0.059087 0.005116 -0.040139 5C 1s 0.004078 -0.001672 -0.001828 0.000904 0.001265 -0.001592 5C 2s 0.016953 -0.007306 -0.007931 0.004785 0.007154 0.000090 5C 3s -0.162973 0.101437 0.044811 -0.346273 -0.062289 -0.058786 5C 4s 0.267862 -0.241227 -0.337804 1.780649 0.251712 0.301397 5C 5s -0.565097 0.282063 0.192084 -0.079238 -1.194119 -0.336220 5C 1pz -0.001522 -0.005114 -0.058182 0.052267 0.065362 -0.022360 5C 1px 0.049684 0.014333 0.039274 -0.030671 0.047607 0.054507 5C 1py -0.006437 0.001514 0.062423 -0.060795 -0.068449 0.003848 5C 2pz -0.295385 0.000772 0.583567 -0.374505 -0.822365 0.525206 5C 2px -0.158889 0.278135 0.406821 0.021667 -0.718001 -0.008773 5C 2py 0.374270 -0.112356 -0.783494 0.460303 1.059510 -0.593027 5C 3pz 0.405671 -0.264152 -0.148273 0.084254 0.602971 0.773319 5C 3px 0.368520 0.248218 0.501800 -0.245123 0.401576 0.646985 5C 3py -0.242990 0.171280 0.322951 0.000322 -0.740604 -1.171068 5C 1dz2 -0.160020 0.041253 -0.045062 0.042734 -0.051856 -0.047535 5C 1dxz 0.072562 0.041891 0.049111 -0.060784 -0.019543 0.091513 5C 1dyz 0.078807 -0.004686 0.098827 0.016607 -0.017275 0.060595 5C 1dx2y2 -0.017468 0.037656 -0.037164 -0.079098 0.053409 0.002389 5C 1dxy 0.093691 0.038339 0.013820 -0.051865 -0.011108 0.001324 5C 2dz2 0.236925 -0.196648 0.057810 -0.155918 0.280653 0.069742 5C 2dxz 0.030960 -0.057951 -0.337219 0.244849 0.217381 -0.358235 5C 2dyz -0.142536 0.164421 -0.003161 -0.231816 -0.403288 -0.090269 5C 2dx2y2 -0.139696 0.001223 0.266910 0.089365 -0.615342 0.064306 5C 2dxy -0.281943 -0.124738 0.302734 -0.317366 -0.048618 0.294443 5C 1f0 -0.062579 0.033234 -0.030631 -0.011662 0.020449 -0.145322 5C 1f+1 -0.035400 0.021938 -0.050096 -0.095623 0.028425 -0.044921 5C 1f-1 -0.107071 0.003900 -0.086017 -0.004318 -0.007544 -0.097129 5C 1f+2 -0.109521 0.006786 -0.018906 -0.048586 -0.029434 -0.119475 5C 1f-2 -0.056070 0.023285 0.074934 -0.028016 0.045553 -0.018962 5C 1f+3 0.023368 0.005947 -0.007127 -0.097804 0.025940 0.075750 5C 1f-3 -0.047048 0.037512 0.034327 0.012035 -0.079448 0.045234 6C 1s 0.004096 0.001648 0.001815 0.000904 -0.001268 -0.001589 6C 2s 0.017034 0.007204 0.007869 0.004784 -0.007166 0.000102 6C 3s -0.164131 -0.100356 -0.044050 -0.346183 0.062449 -0.058946 6C 4s 0.272536 0.239181 0.335967 1.780180 -0.252105 0.301927 6C 5s -0.566587 -0.278912 -0.189301 -0.078773 1.194522 -0.335964 6C 1pz 0.001251 -0.005124 -0.058187 -0.052253 0.065384 0.022344 6C 1px -0.049385 0.014620 0.039545 0.030674 0.047626 -0.054546 6C 1py 0.006721 0.001482 0.062367 0.060763 -0.068459 -0.003838 6C 2pz 0.297864 -0.000946 0.582847 0.374325 -0.822553 -0.524646 6C 2px 0.161792 0.277212 0.406445 -0.021559 -0.718008 0.009032 6C 2py -0.378273 -0.110189 -0.782543 -0.460038 1.059692 0.592394 6C 3pz -0.407780 -0.261372 -0.145671 -0.083851 0.603743 -0.773014 6C 3px -0.364469 0.250585 0.504285 0.245462 0.402002 -0.647127 6C 3py 0.245140 0.169298 0.320683 -0.000439 -0.741521 1.171525 6C 1dz2 -0.160023 -0.040349 0.045867 0.042724 0.051946 -0.047503 6C 1dxz 0.072124 -0.042266 -0.049598 -0.060678 0.019536 0.091497 6C 1dyz 0.078383 0.004215 -0.099217 0.016585 0.017228 0.060609 6C 1dx2y2 -0.017668 -0.037541 0.037332 -0.079041 -0.053357 0.002473 6C 1dxy 0.093488 -0.038855 -0.014266 -0.051804 0.011074 0.001315 6C 2dz2 0.237387 0.195380 -0.058920 -0.155912 -0.280729 0.069643 6C 2dxz 0.032876 0.057781 0.337549 0.244669 -0.217430 -0.357975 6C 2dyz -0.143318 -0.163545 0.003852 -0.231693 0.403342 -0.090428 6C 2dx2y2 -0.140170 -0.000566 -0.266575 0.089330 0.615249 0.064032 6C 2dxy -0.283233 0.126364 -0.301599 -0.317261 0.048848 0.294308 6C 1f0 0.062657 0.032845 -0.031093 0.011599 0.020358 0.145357 6C 1f+1 0.035405 0.021721 -0.050360 0.095656 0.028367 0.044935 6C 1f-1 0.106664 0.003276 -0.086574 0.004295 -0.007604 0.097077 6C 1f+2 0.109419 0.006145 -0.019479 0.048612 -0.029553 0.119523 6C 1f-2 0.056624 0.022957 0.074702 0.028008 0.045496 0.018978 6C 1f+3 -0.023280 0.006060 -0.006987 0.097703 0.025957 -0.075787 6C 1f-3 0.047282 0.037237 0.034214 -0.012065 -0.079482 -0.045178 7C 1s -0.000067 0.002147 0.001381 -0.000305 0.001167 -0.000949 7C 2s -0.002999 0.012176 0.005418 0.001958 0.004340 0.001773 7C 3s 0.034200 -0.359330 0.131407 0.119556 -0.027866 -0.176514 7C 4s 0.012881 1.800637 -1.049281 -0.795824 0.213964 0.926184 7C 5s 0.159641 -0.803175 -0.989294 -0.363060 -0.290837 -0.550499 7C 1pz -0.011431 -0.137605 0.015646 0.058479 -0.045668 -0.026326 7C 1px 0.078323 -0.005461 -0.048461 -0.044698 -0.013667 -0.023029 7C 1py 0.027287 -0.074762 -0.017697 0.008477 -0.045556 -0.033441 7C 2pz -0.010599 1.763626 -0.140396 -0.738098 0.673911 -0.249095 7C 2px -0.044490 0.509057 0.319715 0.210780 -0.047261 -0.009072 7C 2py -0.115254 1.241249 0.147221 -0.349434 0.398240 -0.086838 7C 3pz 0.020186 -0.991831 0.109907 -0.917985 0.185586 -0.801615 7C 3px 0.813185 0.211554 -0.175813 -0.363273 -0.050880 -0.323942 7C 3py -0.001909 -0.462417 0.132927 -0.769444 0.189430 -0.577202 7C 1dz2 0.161109 0.036211 -0.107817 -0.088921 0.081801 -0.054478 7C 1dxz -0.111556 -0.005021 0.100193 0.063303 0.021576 0.090941 7C 1dyz -0.026545 0.043294 0.060499 0.045699 0.001877 0.002251 7C 1dx2y2 -0.018375 0.072270 0.069704 0.062624 0.091641 -0.036503 7C 1dxy 0.068266 -0.009004 -0.052313 -0.064151 -0.029243 -0.020468 7C 2dz2 -0.218896 0.565693 0.349277 0.091844 -0.074899 0.062821 7C 2dxz 0.380990 0.099925 -0.635505 -0.402838 0.072126 -0.202728 7C 2dyz 0.061143 0.639790 -0.209834 -0.287614 0.216570 0.047842 7C 2dx2y2 0.201358 -0.502416 -0.284603 0.112201 -0.411681 0.062157 7C 2dxy -0.062099 -0.050222 -0.269657 -0.199369 0.055610 0.099159 7C 1f0 0.089450 0.003008 -0.103099 -0.000127 -0.073711 -0.051567 7C 1f+1 -0.046989 -0.005583 0.038473 0.000446 -0.046709 0.117021 7C 1f-1 0.060998 0.061953 -0.065207 -0.167801 0.027763 -0.147709 7C 1f+2 -0.008018 0.015261 0.040972 -0.010871 0.009894 0.050381 7C 1f-2 -0.038468 0.048764 0.097786 -0.043736 0.048329 -0.039468 7C 1f+3 0.021600 0.021947 0.006578 -0.083820 0.001106 -0.040591 7C 1f-3 0.071513 -0.018768 -0.110247 -0.059073 0.005065 0.040008 8C 1s -0.005926 0.000690 0.003721 -0.000728 0.000562 -0.002338 8C 2s -0.018991 0.004104 0.014032 -0.002546 0.002204 -0.007776 8C 3s 0.186002 -0.012539 -0.000795 0.163997 -0.125187 0.008551 8C 4s -0.738014 -0.413444 -0.965964 -0.914335 1.336815 0.215416 8C 5s 1.297823 0.416159 0.333274 0.197640 -1.757782 2.241056 8C 1pz -0.060800 -0.034445 -0.074350 -0.068728 0.036844 -0.007361 8C 1px 0.086384 -0.049278 -0.099436 -0.038587 -0.046018 -0.001858 8C 1py 0.094335 0.002975 0.005323 0.025520 -0.027062 0.023265 8C 2pz 0.543343 -0.174316 0.250570 0.678795 -0.329950 -0.242794 8C 2px -0.155022 0.188827 0.406164 -0.110094 -0.891675 -0.621755 8C 2py -0.192876 -0.273213 -0.752815 -0.837032 0.873603 0.297647 8C 3pz -0.014066 0.013163 -0.039601 0.028255 0.203362 -0.389113 8C 3px -0.253501 -0.097343 -0.093655 -0.104786 0.194917 -0.276233 8C 3py 0.274336 0.084990 -0.028346 -0.008366 -0.297445 0.389938 8C 1dz2 0.119123 0.010544 -0.040510 0.040386 0.013860 0.042578 8C 1dxz 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0.097243 -0.483038 2C 2dxz 0.067506 -0.490995 0.176069 0.196867 0.082526 0.208624 2C 2dyz 0.027631 0.331785 -0.506705 -0.465029 0.133217 -0.426117 2C 2dx2y2 -0.080404 0.340738 -0.167488 -0.423223 -0.485680 0.167493 2C 2dxy -0.112497 0.129531 -0.192006 -0.279502 0.087796 0.019164 2C 1f0 -0.010709 0.129695 -0.146610 -0.126864 -0.056925 -0.026303 2C 1f+1 0.000813 0.041299 0.011114 -0.086955 -0.105428 -0.025492 2C 1f-1 -0.015484 -0.005829 0.023178 -0.019456 -0.021212 0.041001 2C 1f+2 -0.029731 -0.057362 0.041649 0.057271 -0.043168 0.007038 2C 1f-2 0.051643 -0.173531 0.221263 0.069354 -0.001387 0.041868 2C 1f+3 0.051608 -0.070648 0.035960 -0.001864 -0.022239 0.045721 2C 1f-3 0.059821 0.103664 -0.088785 -0.124932 -0.007226 -0.047482 3C 1s 0.000831 0.002271 -0.002701 0.003752 0.001973 -0.002130 3C 2s 0.007380 0.004385 -0.009647 0.008117 0.005597 -0.005758 3C 3s -0.312694 0.025752 0.064060 0.062589 -0.077315 0.004243 3C 4s 0.337012 0.365151 0.197317 0.451373 0.374104 -0.532983 3C 5s 0.581714 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0.089995 0.060128 -0.478089 -0.193254 6C 2dxz 0.354144 -0.066008 0.142042 -0.261316 0.294270 -0.028314 6C 2dyz 0.031394 -0.065809 0.052523 0.166070 -0.198742 -0.034756 6C 2dx2y2 0.688732 -0.070508 -0.071984 0.391389 0.208478 0.209779 6C 2dxy -0.829929 0.026218 -0.220175 -0.219558 0.203640 0.073131 6C 1f0 0.045876 0.030759 -0.063823 0.036130 0.140794 0.032952 6C 1f+1 0.156785 0.039297 -0.005411 0.144422 -0.027574 0.034680 6C 1f-1 -0.029018 0.014591 -0.014294 0.052409 -0.069486 -0.025557 6C 1f+2 -0.000470 -0.014849 -0.026610 0.106284 -0.036145 -0.057855 6C 1f-2 0.030140 -0.040859 -0.001792 0.003236 0.013337 0.011005 6C 1f+3 0.038306 -0.015218 0.000007 -0.081522 0.168657 0.086940 6C 1f-3 -0.125468 -0.058691 0.026039 -0.097590 0.000297 -0.055735 7C 1s -0.000188 -0.000490 -0.003173 0.003508 0.002691 -0.003970 7C 2s -0.000614 -0.001981 -0.011225 0.009558 0.009844 -0.015976 7C 3s 0.114160 0.105959 0.177579 -0.245429 -0.212965 0.367956 7C 4s -0.415662 -0.850762 -1.159364 1.216076 1.128841 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0.019905 9C 2dz2 -0.197524 0.446730 0.611690 -0.533136 -0.092701 0.477724 9C 2dxz -0.067033 -0.489608 -0.179561 0.197285 -0.084066 -0.207836 9C 2dyz -0.027745 0.327862 0.508675 -0.465940 -0.129522 0.422221 9C 2dx2y2 0.079854 0.339477 0.169536 -0.422698 0.485044 -0.165493 9C 2dxy 0.112438 0.128322 0.192659 -0.280213 -0.086382 -0.019525 9C 1f0 -0.010593 -0.128581 -0.147422 0.127018 -0.057562 -0.025707 9C 1f+1 0.000937 -0.041374 0.010980 0.086717 -0.105421 -0.025713 9C 1f-1 -0.015554 0.005671 0.023055 0.019330 -0.021121 0.040530 9C 1f+2 -0.029795 0.057020 0.041996 -0.057484 -0.042836 0.006940 9C 1f-2 0.051610 0.171815 0.222632 -0.069753 -0.000661 0.041139 9C 1f+3 0.051613 0.070396 0.036581 0.001729 -0.021968 0.045490 9C 1f-3 0.059959 -0.102919 -0.089410 0.125101 -0.007714 -0.047339 10H 1s 0.105906 -0.196358 0.156401 0.125608 0.076770 -0.060385 10H 2s 0.251351 -1.393478 0.812723 1.377370 0.461299 0.339969 10H 3s 0.024671 0.105675 -0.043207 -0.003234 -0.128396 -0.027578 10H 1pz 0.041761 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485 3.08303 3.08568 3.08895 3.09170 3.09913 3.11721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.009175 -0.001651 0.005128 -0.004489 -0.005494 -0.011515 0Cr 2s -0.014218 0.007121 0.004000 -0.017342 -0.011922 -0.018804 0Cr 3s -0.158421 -0.011558 0.082006 -0.095058 -0.100566 -0.200395 0Cr 4s 0.280111 -0.023923 -0.088148 0.280227 0.216357 0.354680 0Cr 5s -0.886771 -0.386559 0.328406 -1.321249 -0.658099 -0.715986 0Cr 6s -0.002521 0.071938 -0.142340 0.007057 0.112559 0.422895 0Cr 1pz -0.013757 -0.005722 0.004789 0.002997 0.005996 -0.005770 0Cr 1px 0.006178 0.011817 -0.010316 -0.002511 0.002985 0.002796 0Cr 1py -0.003764 0.007604 0.002134 -0.003479 0.002490 0.001650 0Cr 2pz 0.064867 0.027504 -0.020964 -0.013887 -0.030103 0.028164 0Cr 2px -0.030757 -0.057373 0.049719 0.010192 -0.016580 -0.013995 0Cr 2py 0.019448 -0.037134 -0.010072 0.017273 -0.012919 -0.007997 0Cr 3pz -0.176223 -0.087057 0.064019 0.040917 0.094891 -0.072047 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-0.008397 0.042429 -0.030088 0.037257 -0.093863 0.037843 6C 1s -0.000864 -0.004522 0.001496 -0.011145 0.008307 0.000727 6C 2s -0.004114 -0.016955 0.009088 -0.040020 0.030928 0.002969 6C 3s -0.284245 0.875450 -0.269152 0.710936 -0.598156 0.122080 6C 4s 1.754933 -4.374246 1.321461 -3.389363 2.539066 -0.914155 6C 5s 0.969643 -1.223327 -1.510304 0.541451 0.013419 -0.120313 6C 1pz -0.018838 0.120476 -0.071593 0.152150 -0.019256 -0.004263 6C 1px -0.068266 -0.024097 -0.078354 0.063357 -0.062732 -0.001806 6C 1py 0.019562 -0.092250 0.114493 -0.158468 0.121015 -0.032832 6C 2pz 0.385959 -1.038900 0.990840 -2.333268 0.704765 -0.381977 6C 2px 0.477528 -0.461480 1.097148 -0.618480 0.387589 0.004178 6C 2py -0.462521 1.110691 -1.401382 2.653688 -1.119562 0.548917 6C 3pz 0.573875 -0.231189 -0.154105 -0.427781 -0.201683 0.385633 6C 3px 0.060675 0.687473 -0.034471 -0.063623 -0.247808 -0.023604 6C 3py -0.089509 -0.039566 0.327961 0.553622 -0.272433 -0.244415 6C 1dz2 -0.040443 0.080009 -0.041014 0.145021 0.042345 0.084302 6C 1dxz 0.053518 -0.024197 0.067826 0.077791 0.148465 -0.132059 6C 1dyz 0.026063 -0.002377 -0.080642 0.236540 -0.208198 -0.074596 6C 1dx2y2 -0.033454 0.113489 0.000422 0.063024 0.009157 -0.045509 6C 1dxy 0.037865 0.147837 0.036530 -0.038324 0.001508 -0.223479 6C 2dz2 0.105837 -0.118370 0.281838 -0.145397 -0.004086 -0.045851 6C 2dxz -0.051759 -0.080976 0.193855 -1.074638 0.099390 -0.056742 6C 2dyz -0.507243 0.947406 -0.575216 0.300869 -0.291255 0.168586 6C 2dx2y2 -0.184649 0.287500 -0.666546 0.418471 -0.426395 -0.008311 6C 2dxy -0.007511 0.037862 -0.151798 1.217912 -0.409960 0.653287 6C 1f0 -0.022151 -0.073374 -0.007124 0.143670 -0.010979 0.138437 6C 1f+1 0.072543 -0.085924 -0.007953 -0.018946 -0.071656 -0.047988 6C 1f-1 -0.054274 0.041793 0.007797 0.051053 0.176925 -0.020179 6C 1f+2 -0.043921 0.000060 0.014630 -0.030057 0.077327 0.023040 6C 1f-2 -0.146671 0.168224 -0.041770 -0.042415 0.023211 -0.016396 6C 1f+3 0.023386 -0.067981 -0.015958 0.018567 0.066577 -0.007092 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0.409892 -0.367150 -0.394220 0.289450 2C 1pz 0.082277 0.109628 0.160949 -0.089326 -0.004528 0.074170 2C 1px 0.008350 0.064358 -0.038942 0.060419 -0.010434 -0.012227 2C 1py -0.043203 0.176048 0.030333 -0.074896 -0.026607 0.036410 2C 2pz -0.627369 -3.244304 -0.732500 0.914044 -0.943809 -0.871502 2C 2px -0.148675 -0.297959 -0.251226 0.570759 -0.154504 0.157461 2C 2py -0.592701 -1.107665 -1.412116 0.528419 -1.362096 -0.890910 2C 3pz 0.026164 -0.656997 0.083687 0.152435 -0.164677 0.110307 2C 3px -0.248974 -0.244259 0.159419 -0.316753 0.062568 -0.064596 2C 3py -0.117808 -0.442930 -0.025015 0.013934 -0.147141 -0.084384 2C 1dz2 0.039244 0.069544 -0.021244 -0.061278 -0.047530 -0.060548 2C 1dxz 0.009204 0.074500 -0.059099 0.045251 -0.005010 -0.007541 2C 1dyz -0.041132 -0.012019 0.160218 -0.018350 0.212536 0.091771 2C 1dx2y2 0.013559 -0.050404 0.001902 -0.032481 -0.020640 0.001566 2C 1dxy -0.001340 0.126300 -0.100262 -0.111724 -0.031617 -0.027622 2C 2dz2 -0.203079 -0.853712 -0.274387 0.559539 -0.243704 -0.231608 2C 2dxz -0.035966 -0.285185 0.232690 -0.281614 -0.216928 0.098793 2C 2dyz -0.245996 -0.877534 -0.541312 0.519405 -0.721537 -0.493683 2C 2dx2y2 -0.070145 0.503841 -0.181157 -0.021465 0.230840 -0.000252 2C 2dxy -0.077524 -0.181516 0.141301 -0.065424 0.009190 0.039039 2C 1f0 -0.039058 -0.015596 -0.047053 0.038906 0.004682 0.007431 2C 1f+1 -0.045358 -0.088551 0.026431 0.071006 -0.012140 0.010508 2C 1f-1 -0.032539 -0.224440 0.009245 0.142681 -0.166719 -0.091278 2C 1f+2 -0.007685 0.024750 -0.030487 -0.008226 0.055464 0.018913 2C 1f-2 -0.023694 -0.085138 0.024261 0.009862 -0.058907 0.015653 2C 1f+3 -0.013373 -0.071491 0.060972 -0.007799 0.009502 -0.013874 2C 1f-3 0.000164 -0.126212 0.044402 0.103606 -0.081999 -0.045654 3C 1s -0.004493 0.001331 0.004934 0.003182 -0.002353 0.004766 3C 2s -0.016161 0.003706 0.012315 0.004565 -0.006730 0.022096 3C 3s -0.340587 -0.673277 -0.034225 -0.033611 0.011467 -0.279284 3C 4s 2.148684 4.007557 0.954747 1.199087 0.040965 -0.265679 3C 5s 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-0.117988 0.470339 3C 2dxz 0.411912 0.432924 -0.526613 -0.389380 0.202548 0.243836 3C 2dyz -0.478250 -0.921851 -0.323814 -0.567816 -0.181985 0.058039 3C 2dx2y2 -0.475175 -0.619107 0.131425 -0.167847 -0.110693 -0.189466 3C 2dxy -0.550036 -0.553753 0.523560 0.394993 -0.195137 -0.376539 3C 1f0 -0.169336 -0.127169 0.157877 0.058094 -0.097433 -0.003553 3C 1f+1 0.036621 0.056771 -0.035759 0.032986 0.027740 0.134734 3C 1f-1 -0.054553 -0.094361 0.043519 0.024382 -0.058818 -0.039832 3C 1f+2 -0.043211 -0.057302 0.054773 0.021991 -0.036221 -0.049949 3C 1f-2 -0.092153 -0.083181 0.045439 0.001528 -0.066751 0.025774 3C 1f+3 0.184808 0.138711 -0.116194 -0.014243 0.119862 -0.060006 3C 1f-3 0.019050 -0.050266 -0.149082 -0.110925 -0.000647 0.170636 4C 1s 0.002298 0.009552 0.002358 0.003725 -0.007219 0.000469 4C 2s 0.009766 0.032421 0.011844 0.011077 -0.023599 0.003637 4C 3s -0.554644 -1.245991 -0.766403 0.263979 0.273160 -0.525001 4C 4s 2.557342 5.612756 3.398128 -1.524648 -0.105850 2.637261 4C 5s 0.255892 2.415644 0.524103 -0.102616 0.185076 0.524334 4C 1pz 0.045744 -0.014930 0.066391 -0.028098 0.102833 0.028149 4C 1px -0.004484 -0.011751 -0.014203 0.017931 0.037383 -0.016777 4C 1py 0.012228 0.026692 -0.036117 -0.035468 0.023840 0.006045 4C 2pz -0.394392 -1.962523 -0.557356 0.932004 -1.591303 -0.731411 4C 2px 0.069076 -0.172805 -0.002252 0.256836 -0.463760 0.382067 4C 2py -0.169969 -1.318378 -0.107585 0.699548 -0.874256 -0.205520 4C 3pz 0.009321 -1.528755 0.505773 -0.518075 -0.088314 0.417955 4C 3px 0.221163 -0.073023 -0.195202 0.687126 -0.225481 0.018762 4C 3py 0.020146 -0.941336 0.514397 -0.085845 0.017366 0.413560 4C 1dz2 -0.016533 -0.022553 -0.007820 -0.036127 -0.256110 -0.062775 4C 1dxz 0.037399 0.083062 -0.028730 -0.044644 -0.166316 -0.063781 4C 1dyz -0.072179 -0.287379 0.075691 0.201270 0.030641 -0.030154 4C 1dx2y2 -0.065392 0.117702 -0.204222 -0.069603 -0.016554 -0.096560 4C 1dxy -0.039488 -0.102914 -0.073839 0.065238 0.054217 -0.117719 4C 2dz2 0.214579 0.450147 0.107043 0.068880 0.832089 0.064619 4C 2dxz -0.071472 0.350984 0.139281 -0.213061 0.436214 0.525410 4C 2dyz 0.506800 1.420319 0.456712 -0.615384 0.326585 0.433965 4C 2dx2y2 0.099652 -0.272387 0.477243 -0.041801 -0.353168 0.289457 4C 2dxy 0.198691 0.588841 0.409047 -0.314785 -0.228581 0.627268 4C 1f0 -0.049729 -0.002482 -0.170504 0.019829 -0.100870 -0.087092 4C 1f+1 -0.056825 0.040431 -0.191029 -0.013442 -0.025810 -0.111120 4C 1f-1 0.022448 -0.219130 0.014310 0.121881 -0.132251 -0.087472 4C 1f+2 0.077851 0.125707 -0.005510 -0.087632 -0.056776 -0.031560 4C 1f-2 -0.042814 -0.017016 0.013310 0.018340 -0.048949 0.046941 4C 1f+3 -0.005096 -0.025672 -0.002076 0.025830 -0.019511 -0.078108 4C 1f-3 -0.077508 -0.138877 -0.083920 0.135882 0.124375 -0.071970 5C 1s -0.002802 -0.010282 -0.006803 -0.001614 0.011191 -0.002759 5C 2s -0.007514 -0.035427 -0.026440 -0.009018 0.037097 -0.008088 5C 3s 0.529767 1.297698 0.642182 0.262466 -0.349941 -0.014676 5C 4s -2.620073 -5.903917 -2.208742 -0.785939 0.397214 -0.026987 5C 5s -2.119047 -1.882529 -0.074097 0.695997 -0.377413 -0.244112 5C 1pz 0.018702 -0.036953 -0.010772 -0.018508 -0.048825 0.033595 5C 1px -0.016405 0.011012 0.008934 0.018522 -0.021919 -0.002404 5C 1py -0.013399 0.038489 -0.010078 0.006232 0.029238 0.063699 5C 2pz 1.003854 1.669847 -0.215386 0.293004 0.295464 0.182581 5C 2px 0.503043 0.183405 -0.596042 0.246017 0.458619 0.338084 5C 2py -1.251277 -1.904855 0.472041 -0.314992 -0.321864 -0.778350 5C 3pz 0.943801 0.985886 -0.287407 -0.432836 -0.215272 -0.021841 5C 3px 0.358687 0.350452 -0.289500 0.698580 -0.068233 0.192175 5C 3py -1.176172 -1.207549 0.744190 0.298701 0.389615 -0.329756 5C 1dz2 0.037043 -0.006639 -0.030712 -0.029417 0.049210 -0.251230 5C 1dxz 0.102078 0.078455 -0.100476 0.048963 0.070608 -0.210766 5C 1dyz -0.196986 -0.176452 0.081657 0.007315 -0.168996 0.162140 5C 1dx2y2 -0.024506 0.064051 0.236683 0.074457 -0.058154 -0.334165 5C 1dxy -0.025900 -0.134026 -0.032820 0.010462 -0.003555 -0.103488 5C 2dz2 0.091006 0.372593 0.320077 0.220587 -0.213106 0.353963 5C 2dxz -0.479209 -0.833270 0.146782 -0.182980 -0.080899 0.048035 5C 2dyz 0.612255 1.020128 -0.003645 0.021305 0.398052 -0.140339 5C 2dx2y2 0.043559 -0.045407 -0.717907 -0.290628 0.311373 0.714596 5C 2dxy 0.669326 1.281926 0.136075 0.208341 -0.101528 0.299485 5C 1f0 -0.133798 -0.078074 0.075886 0.009287 -0.013872 -0.077713 5C 1f+1 0.057746 0.089568 0.117149 0.040790 -0.000073 -0.173867 5C 1f-1 -0.122990 -0.113841 0.038355 -0.008691 -0.077337 0.153741 5C 1f+2 -0.139442 -0.055929 0.123413 0.074828 -0.071463 -0.040143 5C 1f-2 -0.027650 -0.026350 0.027708 0.052960 -0.105458 0.088028 5C 1f+3 0.049975 0.175493 0.025886 0.066201 -0.011318 0.088210 5C 1f-3 -0.024364 -0.044501 -0.038730 -0.023530 -0.003543 -0.086481 6C 1s -0.002794 -0.010306 0.006777 0.001625 0.011185 -0.002759 6C 2s -0.007485 -0.035523 0.026351 0.009051 0.037065 -0.008086 6C 3s 0.529423 1.299480 -0.638726 -0.260344 -0.349269 -0.015743 6C 4s -2.618957 -5.908942 2.193473 0.772546 0.395773 -0.021278 6C 5s -2.119626 -1.881077 0.068793 -0.700995 -0.374605 -0.243833 6C 1pz -0.018718 0.037009 -0.010719 -0.018251 0.048828 -0.033652 6C 1px 0.016425 -0.011077 0.008888 0.018584 0.021851 0.002408 6C 1py 0.013495 -0.038419 -0.010123 0.006059 -0.029263 -0.063523 6C 2pz -1.003287 -1.669415 -0.218965 0.288314 -0.295454 -0.179972 6C 2px -0.503069 -0.182123 -0.596243 0.243859 -0.458929 -0.336598 6C 2py 1.250359 1.903525 0.476089 -0.309796 0.321971 0.774486 6C 3pz -0.944017 -0.984882 -0.289482 -0.434075 0.217381 0.021828 6C 3px -0.358695 -0.351069 -0.290245 0.697994 0.065799 -0.191503 6C 3py 1.175961 1.206003 0.746693 0.299752 -0.390886 0.330584 6C 1dz2 0.037101 -0.006658 0.030586 0.029602 0.048990 -0.250866 6C 1dxz 0.102234 0.078354 0.100549 -0.048550 0.070580 -0.210645 6C 1dyz -0.197187 -0.176120 -0.082152 -0.008335 -0.168817 0.162274 6C 1dx2y2 -0.024443 0.064832 -0.236471 -0.074384 -0.057963 -0.333809 6C 1dxy -0.025834 -0.133990 0.032432 -0.010738 -0.003586 -0.103232 6C 2dz2 0.090888 0.373512 -0.318780 -0.220534 -0.212143 0.353192 6C 2dxz -0.479030 -0.833119 -0.148501 0.180955 -0.081050 0.048988 6C 2dyz 0.612355 1.019627 0.006268 -0.017345 0.397532 -0.141816 6C 2dx2y2 0.043327 -0.047703 0.717440 0.291436 0.310215 0.713727 6C 2dxy 0.668796 1.282324 -0.133022 -0.205873 -0.100950 0.298122 6C 1f0 0.133760 0.077838 0.075983 0.009492 0.013837 0.077568 6C 1f+1 -0.057810 -0.089861 0.116937 0.040515 0.000006 0.173965 6C 1f-1 0.123151 0.113760 0.038622 -0.008190 0.077213 -0.153743 6C 1f+2 0.139516 0.055389 0.123520 0.075122 0.071137 0.039945 6C 1f-2 0.027771 0.026141 0.027781 0.053411 0.105191 -0.088042 6C 1f+3 -0.049941 -0.175540 0.025325 0.065886 0.011075 -0.087890 6C 1f-3 0.024323 0.044592 -0.038539 -0.023377 0.003694 0.086416 7C 1s 0.002302 0.009568 -0.002324 -0.003725 -0.007210 0.000482 7C 2s 0.009783 0.032486 -0.011729 -0.011076 -0.023576 0.003680 7C 3s -0.555276 -1.246856 0.762186 -0.265696 0.274982 -0.523943 7C 4s 2.559481 5.615318 -3.379471 1.535983 -0.114944 2.631130 7C 5s 0.256569 2.416224 -0.516504 0.108990 0.184029 0.522899 7C 1pz -0.045667 0.014876 0.066438 -0.028397 -0.102736 -0.028083 7C 1px 0.004506 0.011723 -0.014182 0.017850 -0.037458 0.016768 7C 1py -0.012217 -0.026477 -0.036140 -0.035537 -0.023732 -0.005979 7C 2pz 0.393027 1.960158 -0.551478 0.942019 1.587704 0.729459 7C 2px -0.069403 0.172107 -0.002112 0.258062 0.462883 -0.382409 7C 2py 0.169262 1.315991 -0.104054 0.705063 0.871738 0.204310 7C 3pz -0.009603 1.528861 0.509442 -0.513161 0.091001 -0.415698 7C 3px -0.221471 0.072548 -0.194825 0.687919 0.223060 -0.017928 7C 3py -0.020479 0.940793 0.516592 -0.083239 -0.016571 -0.411673 7C 1dz2 -0.016314 -0.022578 0.007721 0.035083 -0.256177 -0.062529 7C 1dxz 0.037596 0.082801 0.028847 0.044052 -0.166498 -0.063938 7C 1dyz -0.072186 -0.286448 -0.076370 -0.201681 0.031357 -0.029640 7C 1dx2y2 -0.065444 0.116964 0.204365 0.069735 -0.016705 -0.096494 7C 1dxy -0.039559 -0.102882 0.073433 -0.065276 0.054616 -0.117453 7C 2dz2 0.213956 0.450021 -0.105975 -0.065071 0.832102 0.063508 7C 2dxz -0.072302 0.351019 -0.137660 0.216160 0.435570 0.526018 7C 2dyz 0.506634 1.419066 -0.452607 0.619402 0.323926 0.432158 7C 2dx2y2 0.100315 -0.271198 -0.477399 0.039991 -0.353768 0.288886 7C 2dxy 0.199021 0.589004 -0.406645 0.315501 -0.230285 0.626618 7C 1f0 0.049683 0.002805 -0.170371 0.020233 0.100738 0.086901 7C 1f+1 0.056953 -0.039972 -0.191023 -0.013451 0.025698 0.110874 7C 1f-1 -0.022588 0.218627 0.014962 0.122841 0.131817 0.087162 7C 1f+2 -0.077974 -0.125331 -0.005774 -0.087592 0.057139 0.031932 7C 1f-2 0.042788 0.016907 0.013295 0.018565 0.048906 -0.047001 7C 1f+3 0.005055 0.025582 -0.001952 0.026008 0.019468 0.078108 7C 1f-3 0.077668 0.138746 -0.083433 0.135678 -0.124992 0.071769 8C 1s -0.004499 0.001349 -0.004930 -0.003186 -0.002340 0.004752 8C 2s -0.016182 0.003743 -0.012304 -0.004583 -0.006707 0.022054 8C 3s -0.340325 -0.673205 0.032606 0.032168 0.011561 -0.278175 8C 4s 2.147640 4.010891 -0.945145 -1.188762 0.043123 -0.271282 8C 5s 2.802567 2.056360 0.894972 0.666972 -0.432785 0.615151 8C 1pz 0.054143 0.146261 -0.076729 -0.144602 -0.054239 -0.011364 8C 1px 0.172170 0.086121 0.129322 0.080106 -0.019036 0.043077 8C 1py -0.088038 -0.144550 0.150042 0.133823 0.049566 0.030848 8C 2pz -1.423477 -2.173670 -0.414844 -0.031482 0.037892 -1.482042 8C 2px 0.162748 -0.532108 0.860775 0.849060 -0.258956 0.084844 8C 2py 1.582630 2.646897 0.109311 -0.218375 0.263826 0.115456 8C 3pz -0.420106 -0.365674 -0.294688 0.126620 0.006614 -0.193508 8C 3px -0.299249 -0.480954 0.045295 -0.458529 -0.056777 0.124547 8C 3py 0.535764 0.520392 0.166513 0.002772 0.107748 -0.018834 8C 1dz2 0.086242 0.004024 -0.041130 -0.017819 0.107893 -0.370157 8C 1dxz -0.080868 -0.053258 -0.094131 -0.108261 -0.022256 -0.027043 8C 1dyz 0.032182 0.031138 -0.058834 -0.077261 0.032037 -0.011901 8C 1dx2y2 -0.026970 0.035654 -0.041530 -0.004673 -0.027590 -0.023005 8C 1dxy 0.080393 0.056286 0.128690 0.082408 0.026441 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0.031224 -0.019484 0.198554 0.069947 0.066768 3C 1f+1 0.180508 0.003806 -0.060964 -0.024199 0.024790 0.087184 3C 1f-1 -0.109239 -0.032574 0.045784 0.100071 -0.069471 -0.003991 3C 1f+2 -0.074415 -0.000324 0.082939 0.090590 -0.021834 -0.033371 3C 1f-2 -0.055989 0.030255 -0.082821 0.132692 0.156762 0.034083 3C 1f+3 0.082304 -0.019960 0.009926 -0.210298 -0.057019 -0.147609 3C 1f-3 0.003467 -0.105369 0.031476 0.057030 -0.179989 0.150287 4C 1s -0.005923 0.005922 0.003354 -0.004295 -0.000643 -0.002007 4C 2s -0.019101 0.018986 0.013568 -0.010684 -0.000310 -0.007649 4C 3s -0.730832 -0.122955 -0.774561 -0.761373 -0.219025 0.645775 4C 4s 3.998485 0.177061 3.403831 3.796122 1.096993 -3.396926 4C 5s 1.015887 -0.146877 0.619702 0.395655 0.100649 -0.183533 4C 1pz 0.031789 0.040944 -0.003517 0.036523 0.021477 -0.061326 4C 1px -0.008389 -0.000354 0.007599 0.000518 -0.019070 -0.009530 4C 1py 0.028630 -0.051730 -0.026865 0.014473 -0.020588 0.005355 4C 2pz -1.249328 -1.205384 -0.157620 -0.574205 0.367525 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0.611998 -1.012330 6C 2px 0.790928 0.612735 -0.905756 -0.682812 1.942286 0.238049 6C 2py -1.799253 0.100953 -0.237584 1.581851 -1.203903 0.793770 6C 3pz -0.403791 0.273331 -0.530001 1.190169 0.636920 -0.616421 6C 3px -0.052588 0.154432 -0.209381 1.225624 -0.406378 0.074153 6C 3py 1.082433 -0.221789 0.569173 -1.296925 -0.694581 0.801811 6C 1dz2 0.214844 -0.113445 0.247874 -0.047031 -0.003874 0.206875 6C 1dxz 0.097399 -0.052152 0.038010 0.007852 0.196509 0.236978 6C 1dyz 0.143431 -0.055692 -0.069655 -0.386957 0.159136 -0.017482 6C 1dx2y2 0.093158 0.225741 -0.005987 0.126254 0.176183 0.115915 6C 1dxy 0.100354 -0.109476 0.194498 -0.036100 -0.272583 -0.024203 6C 2dz2 -0.489447 0.689052 -0.718061 0.339389 0.508539 -0.086229 6C 2dxz 0.267068 -0.139129 0.274593 0.029277 -0.750263 -0.531773 6C 2dyz -1.141600 0.366035 0.230653 1.780562 -1.856424 -0.152063 6C 2dx2y2 -0.249317 -0.899206 0.561675 -0.155938 -1.364771 -0.497321 6C 2dxy -0.516165 0.736308 -0.941897 0.432435 0.921634 0.599866 6C 1f0 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0.035465 2C 3s -0.553302 0.089383 0.199957 0.236744 0.155117 -0.300095 2C 4s 2.564268 -0.289220 0.133455 -2.621659 -0.910618 -0.790663 2C 5s 1.717221 3.742427 0.012102 0.801415 -0.860872 -0.954143 2C 1pz -0.130218 0.026324 -0.054605 0.146409 0.091331 0.074445 2C 1px -0.104676 -0.004173 -0.107240 0.010988 0.135070 0.061692 2C 1py -0.040106 -0.024465 -0.040713 0.112175 0.116619 0.012779 2C 2pz 1.958641 0.049963 -0.080528 -1.900297 -0.628703 -0.093854 2C 2px 0.088542 0.053458 -0.239836 -0.067136 0.094647 0.096844 2C 2py 1.512518 -0.056175 -0.444465 -1.045855 -0.695905 -0.305032 2C 3pz 0.413762 0.981010 -0.059803 -0.094129 -0.122228 -0.240090 2C 3px 0.099560 -0.360374 0.118213 -0.083724 0.011250 -0.113662 2C 3py 0.086053 0.178132 -0.156832 -0.042694 0.051057 -0.099899 2C 1dz2 -0.049252 0.043860 -0.116002 0.025514 0.001338 0.033125 2C 1dxz -0.051156 0.010644 -0.043583 0.032288 -0.006496 0.013088 2C 1dyz -0.052370 -0.053839 0.081284 0.095853 0.105008 -0.011092 2C 1dx2y2 0.019592 0.025503 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0.000105 3C 3s -0.552096 0.100598 -0.079275 0.457863 -0.355572 -0.012075 3C 4s 1.378270 -1.415849 -0.232673 -3.101153 -0.270598 -0.142315 3C 5s -0.791174 -2.881961 0.447910 1.951487 0.445819 -0.177191 3C 1pz -0.002582 0.093960 0.120653 0.167453 -0.012129 0.081236 3C 1px -0.016953 0.158052 0.179298 0.036491 0.025439 0.030515 3C 1py -0.009471 -0.051391 -0.091285 -0.152444 -0.131722 -0.069868 3C 2pz 0.887273 -0.764311 0.174665 -1.458770 0.173018 0.106563 3C 2px 0.712358 0.350935 0.401283 -0.978779 0.479202 -0.072094 3C 2py -1.535841 0.936949 -0.517456 1.828711 -1.011589 -0.157149 3C 3pz -0.165364 -0.677179 0.143039 0.212632 0.221187 0.093273 3C 3px 0.017782 -0.086661 -0.112905 -0.195205 -0.202959 -0.088939 3C 3py 0.151082 0.567849 -0.324694 -0.166616 -0.025827 -0.019533 3C 1dz2 -0.034577 -0.037850 0.049982 0.002017 -0.139711 -0.024380 3C 1dxz -0.056941 0.032582 -0.034394 -0.003701 -0.013386 0.039627 3C 1dyz 0.008121 -0.040700 -0.118027 -0.122079 -0.046557 -0.070059 3C 1dx2y2 0.057758 0.027698 0.095149 0.082864 0.047793 0.050825 3C 1dxy 0.045863 -0.068956 -0.047132 -0.104273 0.083147 0.005434 3C 2dz2 -0.131709 -0.160701 -0.111379 -0.021438 -0.072116 -0.085342 3C 2dxz 0.388676 -0.332314 0.304855 -0.289823 0.379684 0.056482 3C 2dyz -0.446657 0.051417 0.048246 1.058782 -0.155729 0.097470 3C 2dx2y2 -0.132255 0.323977 -0.188223 0.426878 -0.106022 -0.095793 3C 2dxy -0.341733 0.282243 -0.358411 0.362648 -0.177417 -0.224216 3C 1f0 -0.102182 0.010272 -0.086788 0.151349 -0.082277 -0.074966 3C 1f+1 0.028262 -0.012618 -0.027820 -0.173478 0.143352 -0.176549 3C 1f-1 -0.095859 -0.030716 -0.074459 0.131649 -0.142175 -0.092104 3C 1f+2 -0.073003 -0.060620 -0.137471 0.062472 -0.011957 0.065797 3C 1f-2 -0.052788 0.058238 -0.028787 0.063006 -0.046782 -0.045872 3C 1f+3 -0.005158 -0.088786 0.070147 -0.149660 -0.117224 0.064736 3C 1f-3 0.032122 0.035373 -0.041113 0.008538 0.041681 -0.201532 4C 1s -0.006300 -0.006355 -0.000254 -0.005554 0.003497 -0.001370 4C 2s -0.021599 -0.018426 -0.003484 -0.015451 0.015943 -0.005758 4C 3s 0.610882 -0.532928 0.082131 0.055251 -0.475424 0.259424 4C 4s -3.227792 2.409058 -0.167624 0.874702 2.352473 -1.325340 4C 5s -0.397646 1.364573 0.547936 -1.144205 -0.020419 0.249146 4C 1pz -0.015303 -0.005636 -0.032080 0.114925 0.031491 0.050182 4C 1px -0.018447 0.052282 -0.004262 -0.035651 -0.016963 -0.002245 4C 1py -0.002294 0.005753 -0.001650 0.038384 -0.040613 -0.005970 4C 2pz 1.573184 0.445692 -0.191646 -2.479583 -0.408566 -0.693764 4C 2px 0.396932 0.247488 -0.041924 0.126740 -0.301509 -0.205604 4C 2py 0.982473 0.381537 -0.063458 -1.265960 -0.055748 -0.315384 4C 3pz 0.923861 3.217192 0.028595 0.082835 -0.246581 -0.943905 4C 3px -0.294177 0.727847 -0.756897 0.337163 0.547155 0.662929 4C 3py 0.489555 2.263185 -0.092543 0.134418 0.027808 -0.249997 4C 1dz2 0.174439 0.089110 -0.105344 -0.118333 -0.188705 -0.123875 4C 1dxz 0.028999 0.098778 -0.193114 -0.017355 -0.003044 0.196749 4C 1dyz 0.027693 -0.128451 -0.054094 -0.097997 0.234908 0.058658 4C 1dx2y2 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0.013655 -0.010343 -0.004227 0.004554 5C 3s 0.630932 0.198515 -0.418911 -0.449057 0.051750 -0.176602 5C 4s -3.473470 -0.526197 1.345443 2.860169 -0.492100 0.523556 5C 5s -0.973696 -1.239164 -0.936345 -0.375016 -0.099983 -0.076261 5C 1pz -0.000039 0.033902 0.007003 0.050813 -0.002988 -0.011711 5C 1px -0.053461 -0.009578 -0.015311 -0.029786 -0.005338 -0.030319 5C 1py 0.003281 -0.033089 -0.024012 -0.052794 -0.074053 -0.011724 5C 2pz 0.492849 -1.034175 0.308790 -1.579361 0.242327 0.279894 5C 2px 0.463195 -0.429603 0.538507 -0.392528 0.584661 0.250048 5C 2py -0.671601 1.154647 -0.371833 1.948686 -0.256185 0.018936 5C 3pz -0.778647 -1.956820 0.197897 0.719701 -0.096112 -0.367363 5C 3px -0.561626 -0.768631 0.872095 0.835724 0.884937 0.716929 5C 3py 1.170798 2.807686 -0.146735 -1.111162 -0.081522 0.030404 5C 1dz2 -0.017319 -0.208775 0.062201 0.039998 0.124711 0.125334 5C 1dxz 0.029616 -0.081944 0.156818 0.020062 -0.013455 0.168356 5C 1dyz -0.084038 -0.092162 -0.146162 0.161715 0.001184 -0.046326 5C 1dx2y2 0.027615 0.212506 0.018244 0.088483 -0.046477 0.096144 5C 1dxy -0.089706 -0.011759 -0.090122 0.112273 -0.152682 -0.088320 5C 2dz2 0.094679 0.516731 -0.620802 -0.334428 -0.108538 -0.296154 5C 2dxz -0.190646 0.747088 -0.636243 0.585003 -0.377854 -0.373190 5C 2dyz 0.873658 0.264463 0.567362 -0.794888 0.363881 0.159728 5C 2dx2y2 0.146693 -0.945847 0.956978 -0.174069 0.505169 0.269438 5C 2dxy 0.126329 -0.467745 0.350173 -0.794915 -0.154802 0.242521 5C 1f0 0.103451 0.121221 -0.030724 -0.005402 0.179135 -0.048590 5C 1f+1 0.005005 0.230475 -0.019303 -0.035626 -0.101746 -0.150542 5C 1f-1 -0.016732 0.099713 -0.021819 0.076995 -0.120342 -0.100374 5C 1f+2 -0.093953 -0.004384 -0.004384 0.060128 -0.072332 0.119740 5C 1f-2 -0.148757 -0.170295 -0.045876 -0.016441 0.001363 -0.077362 5C 1f+3 0.061904 0.115541 -0.128240 -0.124004 0.102875 -0.028540 5C 1f-3 0.026746 -0.115808 0.123449 0.063079 0.138074 -0.026851 6C 1s -0.001313 0.006872 -0.002885 -0.004140 0.001855 -0.001047 6C 2s -0.005293 0.021387 -0.013640 -0.010340 0.004202 -0.004741 6C 3s 0.631193 0.198555 0.418984 -0.448923 -0.050355 0.178175 6C 4s -3.474741 -0.526558 -1.345621 2.860244 0.480251 -0.546841 6C 5s -0.973880 -1.239370 0.935903 -0.374295 0.099460 0.074884 6C 1pz 0.000048 -0.033894 0.006998 -0.050798 -0.003065 -0.012176 6C 1px 0.053460 0.009552 -0.015305 0.029778 -0.005394 -0.030416 6C 1py -0.003303 0.033137 -0.024012 0.052652 -0.073949 -0.011268 6C 2pz -0.493863 1.034151 0.309362 1.580423 0.234342 0.258297 6C 2px -0.462799 0.430029 0.538776 0.393703 0.577622 0.226982 6C 2py 0.672914 -1.154729 -0.372472 -1.950005 -0.245253 0.049412 6C 3pz 0.778499 1.956798 0.199540 -0.719235 -0.099456 -0.386851 6C 3px 0.561641 0.767901 0.872753 -0.833351 0.879242 0.692030 6C 3py -1.170869 -2.808092 -0.149077 1.110600 -0.076651 0.058773 6C 1dz2 -0.017516 -0.208810 -0.062285 0.039805 -0.124456 -0.124045 6C 1dxz 0.029612 -0.081991 -0.156950 0.019946 0.014745 -0.163301 6C 1dyz -0.084022 -0.092081 0.146117 0.161803 -0.001813 0.045238 6C 1dx2y2 0.027561 0.212526 -0.018103 0.088550 0.045172 -0.101038 6C 1dxy -0.089886 -0.012017 0.090128 0.112660 0.151962 0.086583 6C 2dz2 0.095330 0.517185 0.621242 -0.333996 0.105120 0.280770 6C 2dxz -0.191694 0.746631 0.636518 0.586308 0.373996 0.361344 6C 2dyz 0.873456 0.264276 -0.567413 -0.795771 -0.356956 -0.140221 6C 2dx2y2 0.146657 -0.946063 -0.957831 -0.175435 -0.496178 -0.235245 6C 2dxy 0.127729 -0.467433 -0.350326 -0.795328 0.157943 -0.233986 6C 1f0 -0.103364 -0.121376 -0.030808 0.005650 0.179697 -0.045832 6C 1f+1 -0.004954 -0.230429 -0.019466 0.035486 -0.101709 -0.149620 6C 1f-1 0.016775 -0.099615 -0.021796 -0.077177 -0.120487 -0.101404 6C 1f+2 0.094039 0.004421 -0.004372 -0.060327 -0.072212 0.119699 6C 1f-2 0.148590 0.170278 -0.045949 0.016411 0.001975 -0.075348 6C 1f+3 -0.061920 -0.115675 -0.128385 0.124079 0.103326 -0.025585 6C 1f-3 -0.026804 0.115702 0.123500 -0.062710 0.137623 -0.028922 7C 1s -0.006304 -0.006355 0.000250 -0.005560 -0.003444 0.001563 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0.006693 -0.055829 0.110962 -0.002368 2C 1px -0.132473 -0.072802 0.062798 0.005173 -0.005544 -0.050726 2C 1py -0.112825 -0.019819 0.070510 -0.117180 -0.042970 0.015546 2C 2pz 0.194389 0.420500 0.395258 0.191817 -0.206185 -0.788723 2C 2px -0.530879 -0.932868 0.003258 -0.041422 -0.492021 -0.411098 2C 2py 0.167608 0.326539 0.323054 -0.017390 -0.707843 -0.263497 2C 3pz 0.378003 0.041723 0.156532 -0.198473 -0.122870 -0.123277 2C 3px 0.166465 0.242852 -0.033442 0.101204 0.001735 0.141195 2C 3py 0.142899 -0.005569 -0.085078 -0.019383 -0.063979 0.006438 2C 1dz2 -0.022269 -0.013134 -0.001686 0.048689 0.140101 -0.032498 2C 1dxz -0.013292 -0.038083 -0.016101 0.008547 0.022287 -0.001822 2C 1dyz -0.035204 0.022872 0.098082 -0.083430 0.053559 -0.077942 2C 1dx2y2 0.016831 0.022552 -0.006348 -0.002663 -0.044308 0.020055 2C 1dxy -0.148143 -0.134826 -0.010039 -0.123617 -0.040859 0.008079 2C 2dz2 -0.003608 0.071403 0.103440 0.135173 -0.165786 -0.159704 2C 2dxz -0.145952 -0.122493 0.193442 -0.205409 -0.007089 -0.332070 2C 2dyz -0.013710 0.168826 0.148910 0.086570 -0.372391 -0.137965 2C 2dx2y2 -0.014480 -0.133793 -0.197563 -0.026728 -0.120953 0.287171 2C 2dxy -0.255301 -0.310111 -0.041732 -0.085050 -0.147132 -0.018160 2C 1f0 -0.073770 -0.016270 0.040554 -0.032302 -0.037574 -0.016589 2C 1f+1 0.044003 -0.013521 -0.021484 -0.035449 0.058976 -0.058615 2C 1f-1 -0.165459 -0.010594 0.088363 -0.062568 -0.122566 -0.055183 2C 1f+2 0.070433 0.029019 -0.068923 -0.006766 -0.051826 0.063891 2C 1f-2 0.062150 0.110434 0.090696 0.036713 -0.126443 -0.033136 2C 1f+3 -0.164998 -0.248911 -0.080158 -0.064695 0.063319 -0.057934 2C 1f-3 -0.027058 0.028122 0.045323 0.071382 0.007853 -0.027220 3C 1s -0.009285 -0.000526 0.004506 0.012232 -0.011535 0.008494 3C 2s -0.036921 0.000097 0.022672 0.046292 -0.036131 0.031798 3C 3s 0.510373 -0.014919 -0.254856 -0.307535 0.352882 -0.223720 3C 4s -0.970949 -0.341434 -0.052633 -0.866502 -0.182785 -1.097413 3C 5s -1.630459 -0.605147 -0.153674 1.904718 -0.155280 -0.106858 3C 1pz -0.053856 0.009785 0.104525 0.060661 0.057226 0.069641 3C 1px -0.052360 -0.081810 0.102830 0.044793 -0.019106 0.049691 3C 1py 0.009505 -0.083637 -0.006257 -0.105773 -0.114057 0.001897 3C 2pz -1.133380 -0.164924 0.580348 0.011816 -0.348945 -0.113134 3C 2px -0.835130 -0.267346 0.557669 0.733341 -0.685847 -0.241262 3C 2py 1.347527 0.045630 -0.224412 -0.453165 0.269791 0.371362 3C 3pz -0.369157 -0.049054 0.020544 0.453536 0.008795 -0.163042 3C 3px 0.121153 -0.096226 -0.298974 -0.557636 -0.025301 -0.037758 3C 3py 0.445921 0.172738 -0.040190 -0.307469 0.034143 -0.024121 3C 1dz2 -0.004684 -0.147869 -0.005584 -0.173018 -0.035108 0.016742 3C 1dxz 0.096768 0.085980 -0.074612 0.027655 0.041895 -0.090197 3C 1dyz 0.049232 -0.025261 -0.080351 -0.072772 -0.121828 0.001817 3C 1dx2y2 -0.136979 -0.004280 0.132302 0.145507 -0.038233 0.128995 3C 1dxy 0.004186 0.067171 -0.101966 0.027888 -0.051606 -0.055128 3C 2dz2 -0.002033 -0.098402 0.096382 -0.130834 -0.028692 -0.010962 3C 2dxz -0.572669 -0.052442 0.210531 0.222156 0.088015 -0.173253 3C 2dyz 0.232428 0.130207 0.015634 0.085137 0.447225 0.010647 3C 2dx2y2 0.196906 0.005761 0.046353 -0.046027 0.052105 0.194945 3C 2dxy 0.701241 0.059302 -0.357909 -0.245230 0.045032 0.132571 3C 1f0 0.116435 -0.032273 -0.003579 -0.095621 0.052131 0.046685 3C 1f+1 0.018153 -0.090811 -0.062029 -0.108807 0.042644 0.003805 3C 1f-1 0.073821 -0.115570 0.025605 -0.140630 0.032733 -0.007017 3C 1f+2 0.160131 0.212664 -0.186907 0.099902 0.024694 -0.111962 3C 1f-2 0.047792 -0.048372 0.013041 -0.064274 -0.011365 0.109964 3C 1f+3 -0.122716 -0.082046 0.082660 -0.078791 -0.055313 -0.025277 3C 1f-3 -0.031534 -0.170400 0.075438 -0.082589 -0.010325 0.025994 4C 1s -0.007221 -0.000086 0.000122 0.003057 0.002778 0.000552 4C 2s -0.025737 -0.002751 0.001683 0.007452 0.003413 0.003394 4C 3s 0.368004 0.094062 -0.247823 0.075101 -0.428781 0.025144 4C 4s -1.194928 -0.763508 0.737606 -0.435956 1.580347 0.471657 4C 5s -0.118091 -0.207588 -0.163085 -0.205062 0.616534 0.606541 4C 1pz -0.036262 -0.057900 -0.030627 -0.059053 -0.108805 0.057647 4C 1px 0.000642 -0.045019 -0.046784 0.025749 0.054637 -0.019915 4C 1py 0.038172 0.009091 -0.020307 0.002233 -0.057203 0.032110 4C 2pz 0.119153 0.619542 0.716356 0.358341 0.085565 -0.721844 4C 2px -0.009399 -0.250266 0.366267 -0.244917 -0.489861 -0.369741 4C 2py -0.237097 -0.161176 0.389153 -0.047489 -0.031190 -0.600108 4C 3pz 1.697406 0.076049 -0.286873 -0.533790 -0.083339 0.168168 4C 3px -0.395639 -0.386829 0.167000 -0.551392 -0.710377 0.624671 4C 3py 0.876701 0.073456 0.189584 -0.554038 -0.407825 0.299878 4C 1dz2 0.071931 0.144341 0.118466 -0.005467 -0.018110 -0.101073 4C 1dxz -0.081569 0.121361 0.089818 -0.080222 0.008805 0.084277 4C 1dyz -0.247435 -0.187757 0.043660 -0.038300 -0.059247 -0.077898 4C 1dx2y2 0.072705 0.048747 -0.005787 0.095025 -0.077088 0.070024 4C 1dxy -0.005388 0.109079 -0.012816 0.012618 -0.167996 0.141790 4C 2dz2 0.273079 0.165081 -0.747476 0.281456 -0.041257 0.997640 4C 2dxz -0.177786 -1.015917 -0.563771 -0.153898 -0.668404 0.086178 4C 2dyz 0.239104 -0.095727 -0.516150 0.016163 0.081855 0.706909 4C 2dx2y2 -0.315734 -0.081589 0.768017 -0.211897 0.560916 -0.899926 4C 2dxy 0.006250 -0.356490 0.282037 -0.386916 0.169110 -0.524708 4C 1f0 0.168201 0.162716 -0.041323 0.032316 -0.064261 0.068697 4C 1f+1 -0.119401 -0.141838 -0.142923 0.004291 -0.151461 0.115818 4C 1f-1 -0.047545 -0.050339 0.009110 0.074676 0.067053 -0.055753 4C 1f+2 0.043418 0.046380 0.085895 0.028821 0.131228 -0.107968 4C 1f-2 0.066556 0.173624 0.108116 -0.066030 -0.110981 0.053562 4C 1f+3 -0.049737 -0.056471 -0.069668 -0.126664 0.061996 0.013053 4C 1f-3 0.061756 0.070266 -0.050069 0.086199 -0.111133 0.042394 5C 1s 0.003082 -0.000285 -0.002025 -0.004335 0.000258 -0.001214 5C 2s 0.007283 -0.002877 -0.006666 -0.011137 -0.002895 -0.002440 5C 3s -0.052702 0.145320 0.221110 0.110076 -0.351925 0.177706 5C 4s 0.840309 -0.772820 -1.388369 -0.466654 1.385506 -0.536915 5C 5s 0.099003 0.158104 -0.405401 -0.575213 0.334250 0.246745 5C 1pz -0.022700 -0.035069 0.052382 0.034854 -0.057547 0.066668 5C 1px -0.002836 -0.014463 -0.038688 -0.027638 0.007121 -0.015665 5C 1py 0.022007 -0.015030 -0.009162 -0.110348 0.043609 -0.035717 5C 2pz -0.774635 -0.099332 -0.251482 -0.220597 -0.052499 -0.561689 5C 2px -0.895784 -0.030622 0.573918 0.985449 -0.151963 -0.532772 5C 2py 1.121338 0.547589 -0.068393 0.460848 0.165110 0.480088 5C 3pz -0.776736 -0.511900 -0.534630 0.249955 0.095687 -0.120335 5C 3px -1.023402 0.167015 0.514532 1.745080 -0.343068 1.053340 5C 3py 1.127081 0.373406 0.504027 -0.817751 -0.083955 0.324650 5C 1dz2 -0.048778 0.141993 -0.093720 0.169739 0.123764 -0.144409 5C 1dxz -0.197828 0.005438 0.158900 0.048341 0.055592 0.117175 5C 1dyz 0.039486 0.053135 0.040209 -0.007061 0.074685 0.134755 5C 1dx2y2 0.185409 0.080766 -0.164728 0.030894 -0.109231 0.099938 5C 1dxy 0.065705 -0.086843 0.016526 -0.089058 0.048139 -0.143405 5C 2dz2 0.613323 0.154091 -0.297552 -0.405204 -0.358645 0.427407 5C 2dxz 0.432378 0.012651 0.224945 0.077733 -0.468742 0.305033 5C 2dyz -0.750639 -0.092898 0.490257 0.459086 -0.163376 -0.479984 5C 2dx2y2 -1.318071 -0.282667 0.684664 0.614631 0.596682 -0.916512 5C 2dxy -0.299738 -0.207445 0.025037 -0.538951 0.051539 0.146716 5C 1f0 0.104855 0.091412 -0.132607 0.059604 -0.051444 0.000650 5C 1f+1 0.024362 -0.173590 0.104345 -0.107561 -0.109601 0.167946 5C 1f-1 -0.047334 -0.155661 0.164517 -0.120665 -0.080914 0.147215 5C 1f+2 -0.000125 0.100878 0.020651 0.108394 -0.009671 -0.046279 5C 1f-2 0.079909 -0.051125 -0.116186 -0.042103 0.122363 -0.138295 5C 1f+3 0.117159 0.117680 -0.130671 0.069883 -0.063362 -0.007866 5C 1f-3 -0.085173 -0.062688 -0.027681 0.011693 0.143063 0.020758 6C 1s 0.003071 0.000274 0.002031 -0.004333 0.000176 0.001216 6C 2s 0.007208 0.002852 0.006676 -0.011129 -0.003068 0.002226 6C 3s -0.049103 -0.145926 -0.222454 0.110020 -0.339929 -0.197787 6C 4s 0.832118 0.774584 1.395112 -0.465963 1.346240 0.615363 6C 5s 0.100242 -0.158982 0.406701 -0.575017 0.346702 -0.228757 6C 1pz 0.022229 -0.035219 0.052420 -0.034871 0.053400 0.069902 6C 1px 0.002042 -0.014397 -0.038642 0.027658 -0.006076 -0.016140 6C 1py -0.022828 -0.014854 -0.009238 0.110397 -0.041436 -0.038228 6C 2pz 0.782650 -0.099404 -0.249797 0.220743 0.085903 -0.557519 6C 2px 0.904567 -0.033555 0.575126 -0.985507 0.183272 -0.522616 6C 2py -1.120055 0.548123 -0.070622 -0.461172 -0.192898 0.470626 6C 3pz 0.765470 -0.514360 -0.534974 -0.249686 -0.087721 -0.127026 6C 3px 1.046977 0.161753 0.514639 -1.745937 0.278548 1.071585 6C 3py -1.125745 0.377530 0.504564 0.818005 0.062767 0.329517 6C 1dz2 -0.053243 -0.141790 0.093795 0.169695 0.114776 0.151742 6C 1dxz -0.201731 -0.004675 -0.158804 0.048241 0.062933 -0.113463 6C 1dyz 0.040376 -0.053065 -0.039887 -0.007083 0.082801 -0.130082 6C 1dx2y2 0.182804 -0.081269 0.164647 0.031060 -0.103348 -0.106397 6C 1dxy 0.069209 0.086744 -0.016324 -0.089211 0.039345 0.146000 6C 2dz2 0.620130 -0.156609 0.297257 -0.404907 -0.332519 -0.449352 6C 2dxz 0.443959 -0.013225 -0.224965 0.077993 -0.450481 -0.334041 6C 2dyz -0.755623 0.094491 -0.492127 0.458935 -0.191267 0.470655 6C 2dx2y2 -1.325521 0.287105 -0.684768 0.614094 0.541817 0.951192 6C 2dxy -0.303899 0.207366 -0.025106 -0.539067 0.061717 -0.142907 6C 1f0 -0.104418 0.091878 -0.132357 -0.059679 0.051520 0.003479 6C 1f+1 -0.029416 -0.173441 0.104498 0.107624 0.099262 0.173401 6C 1f-1 0.043381 -0.155866 0.164518 0.120710 0.071688 0.151577 6C 1f+2 0.002945 0.100638 0.020532 -0.108452 0.012466 -0.044971 6C 1f-2 -0.081863 -0.050858 -0.116452 0.042205 -0.113722 -0.145664 6C 1f+3 -0.116590 0.118197 -0.130446 -0.069977 0.064044 -0.004015 6C 1f-3 0.085190 -0.062928 -0.027743 -0.011618 -0.144142 0.011255 7C 1s -0.007209 0.000104 -0.000126 0.003057 0.002804 -0.000371 7C 2s -0.025686 0.002815 -0.001706 0.007456 0.003612 -0.003147 7C 3s 0.363971 -0.095751 0.246923 0.074887 -0.426986 -0.051142 7C 4s -1.173823 0.770434 -0.733323 -0.435450 1.609117 -0.375083 7C 5s -0.123593 0.207470 0.163245 -0.205489 0.653083 -0.566294 7C 1pz 0.037627 -0.058029 -0.030426 0.059043 0.104962 0.064279 7C 1px -0.000886 -0.044947 -0.046699 -0.025583 -0.053041 -0.023392 7C 1py -0.038499 0.009168 -0.020298 -0.002200 0.055060 0.035589 7C 2pz -0.138285 0.622253 0.717416 -0.358563 -0.040088 -0.727060 7C 2px 0.000967 -0.251101 0.366318 0.244938 0.509383 -0.338547 7C 2py 0.227587 -0.160543 0.390564 0.047356 0.068672 -0.598031 7C 3pz -1.721575 0.080770 -0.287484 0.534501 0.073073 0.172995 7C 3px 0.415122 -0.388511 0.168071 0.550695 0.669161 0.668669 7C 3py -0.882205 0.075483 0.189417 0.554262 0.386845 0.325043 7C 1dz2 0.075944 -0.144619 -0.118411 -0.005445 -0.024083 0.099723 7C 1dxz -0.086871 -0.121126 -0.089747 -0.080063 0.014245 -0.083987 7C 1dyz -0.249807 0.188294 -0.044140 -0.038265 -0.064103 0.074235 7C 1dx2y2 0.074182 -0.048971 0.005689 0.094793 -0.072457 -0.074508 7C 1dxy -0.004921 -0.109279 0.012610 0.012969 -0.159063 -0.151815 7C 2dz2 0.262751 -0.165920 0.747791 0.281660 0.019231 -0.997758 7C 2dxz -0.179935 1.017139 0.562442 -0.155433 -0.661025 -0.126124 7C 2dyz 0.233147 0.095726 0.516577 0.015288 0.125649 -0.700294 7C 2dx2y2 -0.311074 0.083015 -0.766779 -0.211334 0.504966 0.931307 7C 2dxy 0.018334 0.357471 -0.281195 -0.386979 0.137574 0.533722 7C 1f0 -0.172415 0.163362 -0.041346 -0.032518 0.060009 0.072298 7C 1f+1 0.123951 -0.142023 -0.142302 -0.004035 0.144225 0.124638 7C 1f-1 0.048555 -0.050419 0.009194 -0.074417 -0.063454 -0.059820 7C 1f+2 -0.044243 0.046363 0.085563 -0.028633 -0.124559 -0.115548 7C 1f-2 -0.067539 0.173638 0.107703 0.065692 0.106938 0.060591 7C 1f+3 0.048213 -0.056351 -0.069341 0.126407 -0.062025 0.009065 7C 1f-3 -0.062592 0.070491 -0.049985 -0.086084 0.108209 0.049102 8C 1s -0.009324 0.000550 -0.004538 0.012239 -0.011005 -0.009157 8C 2s -0.037171 0.000011 -0.022781 0.046317 -0.034146 -0.033855 8C 3s 0.512702 0.014042 0.256322 -0.307649 0.338322 0.243975 8C 4s -0.963995 0.339856 0.049398 -0.867419 -0.246540 1.085783 8C 5s -1.626664 0.612108 0.153776 1.904945 -0.162049 0.099733 8C 1pz 0.055691 0.009314 0.104344 -0.060661 -0.061453 0.066082 8C 1px 0.052836 -0.082173 0.102795 -0.044803 0.015929 0.050441 8C 1py -0.012355 -0.083367 -0.006085 0.105839 0.113699 0.008732 8C 2pz 1.135638 -0.166560 0.582501 -0.011587 0.353206 -0.092078 8C 2px 0.834507 -0.269204 0.560252 -0.733503 0.699076 -0.200335 8C 2py -1.357098 0.046967 -0.227947 0.452948 -0.290297 0.357608 8C 3pz 0.372604 -0.050522 0.020554 -0.453608 0.001143 -0.163477 8C 3px -0.124685 -0.094906 -0.298675 0.557634 0.027935 -0.036380 8C 3py -0.445741 0.174371 -0.040256 0.307347 -0.032267 -0.025635 8C 1dz2 -0.002658 0.147785 0.005645 -0.173139 -0.033956 -0.018518 8C 1dxz 0.095496 -0.086190 0.074761 0.027704 0.036289 0.092090 8C 1dyz 0.051244 0.024843 0.080121 -0.072740 -0.121713 -0.009339 8C 1dx2y2 -0.138395 0.004887 -0.132409 0.145482 -0.030211 -0.130716 8C 1dxy 0.003178 -0.067398 0.101739 0.027983 -0.055041 0.051596 8C 2dz2 0.000952 0.098409 -0.096169 -0.130855 -0.028998 0.008859 8C 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0.040068 3C 1f-3 0.213974 0.112774 0.058438 0.054395 -0.015759 0.066830 4C 1s 0.000402 0.001319 -0.002907 0.001523 -0.002526 0.005062 4C 2s -0.001317 -0.000249 -0.008873 0.001535 -0.005403 0.010688 4C 3s 0.285082 0.142082 0.034077 0.008967 -0.018300 0.104095 4C 4s -1.462028 -1.082423 -0.199338 -0.532716 0.371974 -0.821683 4C 5s 0.307148 -0.089050 -1.643047 0.136622 -0.134709 1.157602 4C 1pz 0.001409 -0.090100 -0.069655 -0.091965 0.073080 -0.037436 4C 1px -0.018870 -0.006546 0.009526 0.041906 -0.063463 0.032631 4C 1py -0.007177 -0.025905 -0.026069 -0.056250 0.038433 -0.003909 4C 2pz -0.771273 0.814258 0.590478 1.056816 -0.723801 -0.198801 4C 2px 0.298719 0.137890 0.044624 -1.003243 0.624646 -0.052832 4C 2py -0.266549 0.315909 0.217204 0.278798 -0.265962 -0.315658 4C 3pz -1.214042 -0.344393 -0.440055 -0.731901 0.232199 -1.264780 4C 3px -0.226081 -0.576421 -0.351236 -0.028038 0.891397 -0.429104 4C 3py -0.856183 -0.602609 -0.430481 -0.420451 0.469672 -0.835658 4C 1dz2 0.075542 -0.060097 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0.002425 -0.291726 4C 1f-3 0.007850 -0.015268 -0.012313 0.036134 0.066018 0.124598 5C 1s 0.000006 0.000011 0.002155 -0.001111 -0.003512 -0.001061 5C 2s -0.000955 0.003169 0.009488 -0.004857 -0.008039 -0.006571 5C 3s 0.172278 -0.103229 -0.033445 0.131844 0.122446 0.224121 5C 4s -0.800492 0.833829 0.336022 -0.697357 -0.211795 -1.235446 5C 5s -0.047557 0.199330 1.030418 0.564137 0.344469 0.677092 5C 1pz 0.016046 0.063364 0.047748 -0.002789 0.080090 -0.009799 5C 1px 0.014869 -0.001639 0.030126 -0.077486 -0.130976 -0.036653 5C 1py -0.039029 -0.075296 -0.078971 0.049104 -0.077345 0.058996 5C 2pz -0.395287 -0.558415 -0.294697 0.380303 -0.680862 -0.005278 5C 2px -0.171532 0.018994 0.004840 0.186437 1.676238 -0.003967 5C 2py 0.456671 0.608580 0.385787 -0.629869 0.605726 -0.184266 5C 3pz -0.118869 0.335065 0.753190 -0.273676 0.083263 -0.506951 5C 3px -0.008558 0.715974 0.265148 -0.837279 0.052512 -0.289598 5C 3py 0.013407 -0.746418 -1.174873 0.384944 -0.016573 0.693676 5C 1dz2 0.228683 0.053425 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0.002989 0.403446 2C 2dxz -0.158918 -0.170492 0.010759 0.162911 0.067190 -0.151820 2C 2dyz 0.211067 -0.143413 0.089831 -0.210297 0.006544 0.358810 2C 2dx2y2 -0.191030 0.356962 -0.105924 0.032073 -0.116076 -0.041559 2C 2dxy -0.284464 0.023347 -0.088066 0.176121 0.185193 -0.437976 2C 1f0 -0.033136 -0.001368 0.021938 -0.043408 -0.139013 0.146513 2C 1f+1 0.097467 0.045122 0.021818 -0.014522 0.021713 -0.047923 2C 1f-1 -0.018848 -0.051797 0.003590 0.058257 0.040857 -0.040993 2C 1f+2 -0.016796 0.072647 -0.026599 0.113921 -0.087951 -0.122385 2C 1f-2 -0.111853 0.066164 -0.012296 0.058910 -0.171202 0.095288 2C 1f+3 0.090304 -0.097847 0.011757 -0.013343 0.140653 -0.066705 2C 1f-3 -0.002739 -0.137260 0.016275 0.095556 0.004540 -0.117590 3C 1s 0.006104 0.006748 -0.020832 -0.006169 0.006827 -0.012340 3C 2s 0.022284 0.024024 -0.086456 -0.026550 0.030322 -0.041646 3C 3s -0.131346 -0.218021 0.790065 0.127097 -0.506463 0.153644 3C 4s -1.153234 -0.941008 1.133857 0.533836 0.402355 1.506194 3C 5s 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-0.301576 0.111869 0.121913 3C 2dxz -0.068792 0.021858 0.239877 0.210800 -0.057594 0.032004 3C 2dyz 0.173030 0.081260 0.167738 0.105026 -0.271159 -0.001690 3C 2dx2y2 0.481155 0.476224 0.527905 0.464784 -0.138996 -0.082722 3C 2dxy -0.165816 0.002307 -0.374249 -0.327825 -0.050134 -0.111327 3C 1f0 -0.011307 -0.024878 -0.069181 -0.049669 -0.012688 0.004554 3C 1f+1 -0.205260 0.042307 0.133154 0.100253 -0.025113 0.007063 3C 1f-1 0.034350 -0.031346 -0.118159 0.007360 0.124510 0.093925 3C 1f+2 0.024982 0.093737 0.039351 0.059173 0.069971 0.051940 3C 1f-2 -0.005765 0.031096 0.177548 0.039872 -0.143684 -0.080031 3C 1f+3 0.080868 -0.043000 0.189936 0.095462 0.010789 0.058980 3C 1f-3 0.023757 0.062561 -0.003696 0.073123 0.049206 0.001704 4C 1s -0.002132 0.000610 -0.002013 0.002573 0.000056 -0.002141 4C 2s -0.010052 0.000569 -0.005039 0.008328 0.000191 -0.005786 4C 3s 0.226654 0.174712 -0.022681 -0.199551 -0.025404 0.137492 4C 4s -1.443980 -0.833147 0.271512 0.906731 0.137020 -0.762397 4C 5s 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-0.226167 0.078025 -0.086707 5C 2dxz 1.179655 0.975507 0.075699 0.588595 0.272424 -0.188149 5C 2dyz 0.040043 0.042254 0.056996 0.245203 0.212258 0.266328 5C 2dx2y2 -0.149185 -0.616446 0.108031 0.085501 -0.030824 0.555368 5C 2dxy -0.883047 -1.166430 0.012970 -0.757071 -0.328678 0.095477 5C 1f0 -0.010285 0.017717 -0.265805 -0.071759 0.072434 0.012760 5C 1f+1 0.027599 0.148186 0.198873 0.047634 -0.134815 -0.168628 5C 1f-1 0.115026 -0.036048 -0.117829 -0.002067 0.119657 0.091836 5C 1f+2 0.035510 -0.009754 0.101327 0.006715 -0.087640 -0.038372 5C 1f-2 -0.170817 -0.109601 0.126708 -0.063873 -0.077431 -0.087054 5C 1f+3 0.030113 0.062965 0.172587 0.085451 0.023958 0.035360 5C 1f-3 -0.136266 -0.000994 0.052209 0.110148 0.104538 0.136986 6C 1s 0.002637 0.000971 0.002980 0.000934 0.003496 -0.000477 6C 2s 0.008741 0.000334 0.009207 0.002633 0.011924 -0.002261 6C 3s 0.033238 0.305975 -0.138761 -0.116567 -0.374291 -0.035078 6C 4s 0.034612 -1.571377 0.750177 0.476206 2.191985 0.329215 6C 5s 0.844777 0.645026 -0.645622 0.312931 -0.721640 0.132244 6C 1pz -0.062606 -0.011352 0.081654 -0.020861 0.056684 0.012029 6C 1px 0.017584 -0.015126 -0.207210 0.072447 -0.165297 0.115998 6C 1py 0.021385 0.038940 -0.030700 -0.002538 0.027464 -0.098482 6C 2pz 0.681346 0.680907 -0.465931 0.012341 -0.152953 -0.302912 6C 2px -0.198139 0.038596 1.538469 -0.256569 1.143947 -0.704177 6C 2py -0.644815 -0.823024 0.230605 0.014970 -0.255888 0.673184 6C 3pz 0.270556 0.685151 -0.831117 0.292614 -1.643254 -0.075845 6C 3px 0.105468 0.341859 0.000078 -0.307734 -0.077345 -0.135903 6C 3py -0.208027 -0.975247 1.077119 -0.365166 2.131412 -0.008150 6C 1dz2 -0.073583 0.050356 0.015036 -0.032666 0.048346 -0.074714 6C 1dxz -0.014428 0.027099 0.044674 -0.004931 0.007351 -0.029789 6C 1dyz 0.027551 0.059188 -0.011462 0.009245 -0.021609 -0.023016 6C 1dx2y2 -0.032653 0.035225 0.021896 -0.027875 0.025042 -0.029458 6C 1dxy 0.027219 0.032164 0.007351 -0.011954 0.057901 -0.040675 6C 2dz2 -0.031179 0.026283 -0.104270 0.226120 -0.078227 -0.081090 6C 2dxz 1.179168 0.975894 0.075266 -0.588323 -0.272268 -0.189948 6C 2dyz 0.040048 0.042264 0.056748 -0.245106 -0.211882 0.249502 6C 2dx2y2 -0.149305 -0.616133 0.107704 -0.085743 0.031098 0.533398 6C 2dxy -0.882519 -1.166841 0.013483 0.756666 0.328417 0.101257 6C 1f0 0.009940 -0.017635 0.265800 -0.071856 0.072494 -0.012951 6C 1f+1 -0.027347 -0.148217 -0.198885 0.047640 -0.134815 0.164879 6C 1f-1 -0.115200 0.036059 0.117852 -0.002076 0.119658 -0.088738 6C 1f+2 -0.035330 0.009712 -0.101332 0.006785 -0.087598 0.036533 6C 1f-2 0.171097 0.109574 -0.126796 -0.063802 -0.077374 0.082072 6C 1f+3 -0.029824 -0.062987 -0.172602 0.085547 0.023941 -0.035658 6C 1f-3 0.136308 0.000997 -0.052200 0.110151 0.104436 -0.132262 7C 1s -0.002131 0.000610 -0.002012 -0.002568 -0.000054 -0.002134 7C 2s -0.010053 0.000572 -0.005040 -0.008313 -0.000184 -0.005789 7C 3s 0.226535 0.174447 -0.022523 0.199381 0.025081 0.138727 7C 4s -1.444014 -0.831105 0.270506 -0.905732 -0.135188 -0.771131 7C 5s 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0.004544 -0.106062 -0.507179 -0.196946 2C 2py 0.247756 -0.328041 -0.295113 -0.907142 0.426586 0.146643 2C 3pz 0.208714 0.587478 0.492995 0.540285 -0.862444 -0.316730 2C 3px -0.250116 0.140013 0.120591 0.295650 0.068832 0.030273 2C 3py 0.095514 0.335471 0.313648 0.494956 -0.411207 -0.000613 2C 1dz2 -0.028248 -0.029652 0.025831 -0.004495 0.035744 -0.048762 2C 1dxz -0.093024 -0.031335 -0.064211 -0.028044 0.197428 0.035319 2C 1dyz 0.057208 0.012553 0.043556 -0.044241 0.036057 0.099729 2C 1dx2y2 -0.115154 0.109795 0.035517 0.137857 -0.046589 -0.145997 2C 1dxy -0.162955 0.077836 -0.010596 0.114093 0.140686 0.012801 2C 2dz2 0.125490 -0.160247 -0.104059 -0.306079 0.226158 -0.030986 2C 2dxz -0.047172 0.171757 0.117278 0.316125 -0.156990 -0.114105 2C 2dyz 0.068382 -0.112204 -0.173754 -0.295512 0.199819 0.083242 2C 2dx2y2 -0.027735 -0.054150 -0.128784 -0.009989 -0.001542 0.152292 2C 2dxy -0.306185 0.100526 -0.089617 0.232217 0.126654 -0.077165 2C 1f0 0.106500 0.008607 0.037198 0.075001 -0.078176 0.052598 2C 1f+1 -0.007008 -0.028565 -0.069380 -0.098481 0.219314 0.071822 2C 1f-1 0.010256 0.181129 0.096628 0.101983 -0.139681 -0.111768 2C 1f+2 -0.017426 0.122090 0.026062 0.152452 -0.108807 -0.064585 2C 1f-2 0.013411 -0.074211 -0.085412 0.036079 -0.028213 0.035977 2C 1f+3 -0.004061 0.044559 0.053869 -0.032482 -0.041239 -0.059315 2C 1f-3 -0.115707 -0.010460 -0.028754 0.047012 0.138244 0.053799 3C 1s -0.025592 -0.021300 0.015445 -0.003037 -0.015270 -0.006884 3C 2s -0.088147 -0.070921 0.054975 -0.009687 -0.062197 -0.022225 3C 3s 0.251844 0.112773 -0.329971 0.163759 0.512410 -0.072143 3C 4s 3.634053 3.094787 -1.516997 -0.222249 1.730805 1.902678 3C 5s -1.404836 -2.155680 -0.064806 2.025802 2.737052 -0.115972 3C 1pz -0.040218 -0.023898 0.100422 -0.105481 -0.222122 0.100357 3C 1px -0.276706 -0.289754 0.138890 -0.017785 -0.092215 0.024469 3C 1py 0.020424 -0.004422 0.059608 -0.155988 -0.013833 0.272313 3C 2pz 0.873800 0.750949 -0.117087 0.363282 0.285791 0.466733 3C 2px -0.253250 -0.364946 0.277653 -0.313470 -0.292654 -0.043911 3C 2py -0.563455 -0.781797 0.342169 0.165041 -0.121342 -0.549542 3C 3pz -0.075297 -0.125035 -0.221876 0.396504 0.708522 0.043244 3C 3px 0.169579 -0.046854 -0.203647 -0.013147 0.333266 -0.088046 3C 3py -0.115386 0.102546 -0.063273 -0.402897 -0.634002 -0.353930 3C 1dz2 -0.071681 -0.052935 -0.125085 0.262666 0.114650 -0.303195 3C 1dxz 0.036607 0.008687 -0.033625 0.135547 0.082300 -0.152852 3C 1dyz 0.061763 0.063010 0.035482 -0.115742 -0.016510 0.154018 3C 1dx2y2 0.016081 0.070295 -0.119640 0.089199 0.130910 -0.328796 3C 1dxy -0.087825 -0.096940 0.043054 0.072514 0.045313 -0.044336 3C 2dz2 -0.019582 -0.052378 -0.020420 0.382274 0.163155 -0.114964 3C 2dxz 0.245306 0.175013 -0.047351 -0.081788 0.076345 0.245062 3C 2dyz -0.133566 -0.200221 -0.094135 0.243086 0.087219 -0.286318 3C 2dx2y2 0.058626 0.000261 -0.058812 -0.154257 -0.050674 -0.396817 3C 2dxy -0.273461 -0.244810 0.333538 -0.138747 -0.341252 0.284786 3C 1f0 0.014458 0.005281 0.078131 -0.009678 -0.107771 0.096763 3C 1f+1 0.113074 0.178902 -0.060561 -0.138163 0.037782 0.127129 3C 1f-1 0.005799 0.100769 -0.237384 0.033557 0.051009 -0.095770 3C 1f+2 0.176751 0.112515 0.065209 0.113596 0.036627 -0.018363 3C 1f-2 -0.143020 -0.121267 0.012084 -0.095511 -0.012564 -0.052668 3C 1f+3 0.122848 0.119280 -0.100104 -0.007628 0.056642 0.037388 3C 1f-3 0.023624 0.053599 -0.057935 -0.130943 -0.035852 0.149786 4C 1s -0.000422 0.002205 0.003119 0.001993 -0.004117 -0.001286 4C 2s -0.000093 0.008690 0.010881 0.007849 -0.013516 -0.003738 4C 3s -0.064627 -0.182906 -0.293155 -0.271428 0.089527 -0.046304 4C 4s 0.476805 0.983523 1.686211 1.397473 -0.164538 0.564324 4C 5s -0.090766 -0.186631 -0.704160 -1.082981 -0.101411 0.185932 4C 1pz 0.032897 0.054162 0.014533 0.029272 -0.139947 -0.082896 4C 1px -0.059795 0.076317 0.035042 0.146957 -0.092022 0.026072 4C 1py -0.007121 0.053641 0.001353 0.079583 -0.082848 -0.012354 4C 2pz -0.011579 -0.211820 -0.080626 -0.419188 1.209720 0.542680 4C 2px 0.368473 -0.633437 -0.328473 -0.963646 0.713910 -0.404545 4C 2py 0.317642 -0.424377 -0.111509 -0.639406 0.806319 0.091360 4C 3pz 0.772522 2.034763 1.976876 2.186425 -2.974902 -0.302785 4C 3px 0.364551 0.270998 0.137427 -0.329148 -0.225649 -0.061445 4C 3py 0.518328 1.328392 1.244260 0.799706 -1.772409 -0.272517 4C 1dz2 0.024715 -0.003602 -0.003118 -0.069167 0.017858 0.040555 4C 1dxz -0.004613 0.022567 0.019928 -0.015782 -0.048223 -0.014956 4C 1dyz -0.010143 -0.015596 -0.013993 0.002143 0.119417 0.065478 4C 1dx2y2 0.023379 -0.085989 -0.034510 -0.133694 0.110568 0.091048 4C 1dxy -0.033024 0.008537 -0.011438 -0.059081 0.131912 0.023311 4C 2dz2 -0.217665 0.110657 -0.139289 0.310760 -0.345108 -0.034418 4C 2dxz -0.320037 -0.200760 -0.461173 0.198705 -0.072214 -0.330149 4C 2dyz -0.089673 -0.060194 -0.126375 0.072693 -0.490608 -0.103530 4C 2dx2y2 0.191609 0.135675 0.354971 0.312502 0.209418 0.030827 4C 2dxy -0.021797 0.076109 0.012817 0.185974 0.079531 -0.193318 4C 1f0 0.024001 0.015065 0.014397 -0.089698 -0.047194 -0.010880 4C 1f+1 0.085618 -0.034743 0.011474 -0.039309 -0.179777 0.012200 4C 1f-1 -0.014317 -0.016169 -0.005278 0.051811 0.023603 0.074587 4C 1f+2 -0.037122 -0.007833 -0.055374 -0.003832 0.118876 0.183157 4C 1f-2 -0.177681 0.025952 -0.049356 0.034312 0.207107 -0.027102 4C 1f+3 -0.019999 0.077722 0.005420 0.034018 0.026422 0.034989 4C 1f-3 -0.160172 0.204707 0.028539 0.190714 -0.087610 -0.013397 5C 1s -0.002680 -0.004193 -0.000259 -0.001399 0.000784 -0.001066 5C 2s -0.011285 -0.014234 0.000133 -0.001040 0.002178 -0.004135 5C 3s 0.232967 0.196654 0.020983 -0.404781 -0.115372 0.085099 5C 4s -0.696428 -0.671320 -0.344421 2.385643 0.794954 -0.429188 5C 5s 0.214283 -0.066992 0.177578 -0.349158 0.276547 0.105151 5C 1pz -0.063488 -0.042359 0.001307 0.044124 0.038392 -0.034180 5C 1px -0.200806 -0.246665 0.090035 -0.036301 -0.068211 -0.172317 5C 1py 0.151554 0.126660 -0.092353 0.057686 0.040749 -0.046136 5C 2pz 0.563683 0.533964 -0.326071 0.057185 0.185661 0.413818 5C 2px 1.675244 1.906368 -0.670903 0.123940 0.633445 1.320509 5C 2py -1.268971 -1.196672 0.581578 -0.482797 -0.543481 -0.405765 5C 3pz 0.084962 -0.991567 -0.053403 1.326206 2.123645 0.236309 5C 3px -0.267093 -0.268388 -0.010375 1.366869 1.435155 0.254821 5C 3py 0.242395 1.322713 0.487116 -1.562719 -2.931185 -0.339718 5C 1dz2 -0.091279 -0.049378 0.001030 -0.149741 -0.034383 0.085207 5C 1dxz -0.038120 -0.010980 0.035079 -0.071102 -0.023047 0.083700 5C 1dyz -0.067014 -0.067052 0.052052 0.028845 0.021284 -0.054757 5C 1dx2y2 -0.042575 0.050306 -0.024501 -0.098055 -0.070097 0.068868 5C 1dxy -0.041045 -0.090978 0.040724 -0.092434 -0.081951 0.075619 5C 2dz2 -0.302316 -0.374699 0.359997 0.088471 -0.187595 -0.330342 5C 2dxz 0.040409 -0.072356 0.109525 -0.437885 -0.271115 -0.284651 5C 2dyz 0.883183 0.772647 -0.496803 -0.260361 0.242357 0.345939 5C 2dx2y2 1.204787 0.900012 -0.521077 0.659710 0.772743 0.359015 5C 2dxy -0.248587 -0.265644 0.217810 0.529305 0.079163 0.127381 5C 1f0 -0.010226 -0.000938 -0.046587 -0.027806 0.070949 0.026973 5C 1f+1 -0.201425 -0.229946 0.182453 -0.162932 -0.159489 0.023410 5C 1f-1 0.164983 0.120120 -0.025456 0.153070 0.111654 -0.045966 5C 1f+2 -0.096883 -0.123303 0.009436 -0.087981 -0.035050 0.137103 5C 1f-2 -0.262637 -0.228268 0.083338 0.169712 -0.033312 -0.272799 5C 1f+3 -0.024160 -0.030662 -0.139012 0.103761 0.126180 -0.308021 5C 1f-3 0.249574 0.315809 -0.155083 0.088992 0.092420 0.053059 6C 1s 0.002681 -0.004195 0.000346 0.001374 0.000832 -0.001067 6C 2s 0.011296 -0.014269 0.000159 0.000975 0.002211 -0.004141 6C 3s -0.231724 0.197301 -0.024549 0.408353 -0.101063 0.085817 6C 4s 0.687594 -0.669065 0.355113 -2.410999 0.710581 -0.433144 6C 5s -0.217191 -0.069405 -0.176952 0.339562 0.288452 0.105315 6C 1pz -0.063617 0.042522 0.000473 0.045355 -0.036834 0.034250 6C 1px -0.202363 0.248966 0.084988 -0.038921 0.066838 0.171933 6C 1py 0.153098 -0.128874 -0.089739 0.059039 -0.038746 0.046188 6C 2pz 0.568213 -0.541601 -0.314756 0.064390 -0.183929 -0.413919 6C 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-0.046561 -0.025314 -0.071903 -0.026930 6C 1f+1 -0.204000 0.234035 0.177576 -0.168418 0.153897 -0.023534 6C 1f-1 0.166352 -0.121041 -0.022959 0.156817 -0.106099 0.046295 6C 1f+2 -0.097252 0.123757 0.006964 -0.089037 0.031877 -0.137160 6C 1f-2 -0.263601 0.230676 0.078763 0.168060 0.039143 0.272770 6C 1f+3 -0.023358 0.027888 -0.139505 0.107662 -0.122762 0.307819 6C 1f-3 0.251323 -0.319564 -0.148566 0.092299 -0.089272 -0.052828 7C 1s 0.000468 0.002139 -0.003161 -0.001848 -0.004173 -0.001269 7C 2s 0.000223 0.008464 -0.011050 -0.007373 -0.013744 -0.003687 7C 3s 0.061648 -0.177010 0.296818 0.268308 0.099002 -0.046027 7C 4s -0.460277 0.950038 -1.705824 -1.391946 -0.215862 0.559224 7C 5s 0.086968 -0.171980 0.709886 1.085588 -0.065159 0.184079 7C 1pz 0.033776 -0.053888 0.015515 0.024290 0.140481 0.082234 7C 1px -0.061896 -0.075384 0.036550 0.143662 0.096898 -0.025853 7C 1py -0.007573 -0.053517 0.002401 0.076580 0.085300 0.012236 7C 2pz -0.006338 0.209599 -0.083842 -0.375549 -1.219809 -0.538673 7C 2px 0.388279 0.625239 -0.341105 -0.938191 -0.745629 0.403128 7C 2py 0.333642 0.420830 -0.119597 -0.610324 -0.825412 -0.090226 7C 3pz 0.765174 -1.995262 2.013551 2.083904 3.051985 0.306075 7C 3px 0.367886 -0.269024 0.142309 -0.336769 0.214369 0.060199 7C 3py 0.513961 -1.304116 1.268223 0.738886 1.800805 0.273656 7C 1dz2 -0.025421 -0.003386 0.003163 0.068546 0.020234 0.040436 7C 1dxz 0.004416 0.022140 -0.020325 0.017501 -0.047541 -0.014815 7C 1dyz 0.010067 -0.015355 0.014177 -0.006363 0.119020 0.065038 7C 1dx2y2 -0.025102 -0.085148 0.036129 0.129803 0.114982 0.090853 7C 1dxy 0.034034 0.008747 0.011129 0.054445 0.133756 0.023094 7C 2dz2 0.225157 0.112382 0.137414 -0.298097 -0.354164 -0.033510 7C 2dxz 0.325184 -0.192221 0.465442 -0.195853 -0.078029 -0.329229 7C 2dyz 0.091639 -0.057960 0.128230 -0.055099 -0.491337 -0.102128 7C 2dx2y2 -0.193617 0.128789 -0.357967 -0.320312 0.196680 0.029225 7C 2dxy 0.024672 0.075967 -0.014328 -0.188954 0.072558 -0.193596 7C 1f0 0.024528 -0.014908 0.014648 -0.091375 0.043858 0.010592 7C 1f+1 0.088458 0.034803 0.010592 -0.045669 0.178099 -0.012514 7C 1f-1 -0.015208 0.016141 -0.005554 0.052607 -0.021661 -0.074137 7C 1f+2 -0.038859 0.006771 -0.055391 0.000370 -0.118723 -0.182377 7C 1f-2 -0.182833 -0.026646 -0.048677 0.041715 -0.205534 0.027570 7C 1f+3 -0.022458 -0.077612 0.007049 0.034928 -0.025188 -0.034742 7C 1f-3 -0.167655 -0.203661 0.032651 0.187573 0.093782 0.013467 8C 1s 0.025771 -0.021663 -0.014995 0.003579 -0.015156 -0.006874 8C 2s 0.088759 -0.072208 -0.053460 0.011881 -0.061826 -0.022194 8C 3s -0.254698 0.119573 0.326942 -0.181299 0.506440 -0.072338 8C 4s -3.654208 3.134026 1.452468 0.158822 1.737466 1.901848 8C 5s 1.405087 -2.160185 0.102690 -2.117853 2.664506 -0.118309 8C 1pz -0.041301 0.025975 0.099684 -0.112982 0.218419 -0.100408 8C 1px -0.278230 0.293345 0.132962 -0.021030 0.091623 -0.024428 8C 1py 0.019816 0.005549 0.059494 -0.156053 0.008508 -0.272292 8C 2pz 0.879936 -0.755342 -0.101683 0.373860 -0.272733 -0.465803 8C 2px 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0.024328 -0.007234 540 541 542 543 544 545 3.64431 3.64446 3.64677 3.65785 3.67858 3.69914 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.004120 -0.001020 0.010305 0.005378 -0.006385 0.001307 0Cr 2s -0.003727 -0.001060 0.028295 0.007878 -0.010763 0.000883 0Cr 3s -0.066968 -0.016860 0.199251 0.092475 -0.112258 0.020724 0Cr 4s 0.064252 0.013903 -0.470088 -0.128500 0.177477 -0.018178 0Cr 5s -0.063256 0.218556 1.798324 0.152789 0.153422 -0.009351 0Cr 6s -0.078793 0.035924 -0.113970 -0.012115 -0.008192 -0.003045 0Cr 1pz 0.003957 0.015194 -0.011142 -0.000713 0.004309 -0.004572 0Cr 1px 0.000252 0.001102 -0.000526 0.002419 -0.012803 0.000888 0Cr 1py -0.006311 0.006716 -0.004153 -0.004191 0.000023 -0.007479 0Cr 2pz -0.017231 -0.066619 0.047890 0.002454 -0.023637 0.016971 0Cr 2px -0.000410 -0.003446 0.001290 -0.011571 0.060698 -0.004390 0Cr 2py 0.025561 -0.030126 0.016665 0.018847 0.000975 0.032213 0Cr 3pz 0.054596 0.093939 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1f+3 -0.002625 -0.110224 0.099379 -0.080486 -0.022921 -0.000170 2C 1f-3 0.159856 -0.061812 -0.160316 -0.090245 -0.117538 -0.010054 3C 1s -0.009871 0.002715 -0.003041 -0.001502 -0.012940 0.012406 3C 2s -0.031217 0.010769 -0.010188 -0.002218 -0.061041 0.067068 3C 3s 0.064318 -0.072977 -0.000006 -0.093737 0.914380 -1.195424 3C 4s 1.604179 -0.394433 0.652535 0.608929 -0.273240 1.044263 3C 5s 0.541464 0.399818 0.090070 -0.333136 2.460480 -1.437228 3C 1pz 0.065401 -0.013672 0.020277 0.029893 -0.178962 0.284053 3C 1px 0.007525 -0.031588 -0.017810 0.011800 0.145892 -0.213198 3C 1py 0.186379 -0.089230 0.066485 0.080846 0.161928 -0.259061 3C 2pz 0.348336 0.000901 0.004850 0.199049 -0.866383 0.947480 3C 2px -0.248876 0.002879 0.002775 -0.114197 -0.488628 0.391132 3C 2py -0.435485 0.019419 -0.322786 -0.373797 1.051585 -1.717180 3C 3pz 0.192802 0.026481 0.123750 -0.003474 0.606065 -0.359381 3C 3px -0.140901 0.015426 -0.012990 -0.122446 0.337947 -0.109011 3C 3py -0.388687 0.026019 0.004851 -0.007900 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1f+3 -0.006730 -0.008690 0.034633 0.000925 -0.018486 -0.025752 3C 1f-3 0.142682 -0.048621 0.077876 0.075786 0.266432 -0.263951 4C 1s -0.000232 -0.000195 0.008271 0.001436 0.003274 0.002012 4C 2s -0.004941 0.003942 0.025037 0.009365 0.011119 0.002774 4C 3s 0.191159 -0.223613 0.032655 -0.239796 0.043798 0.216337 4C 4s -0.791842 1.565650 -1.554284 1.365384 -0.872611 -1.339198 4C 5s -0.088572 -0.281453 -1.377866 -0.151613 -1.228283 0.377390 4C 1pz -0.106418 -0.002301 0.243028 0.043412 0.118842 -0.035182 4C 1px -0.038699 0.206634 0.042396 0.247098 0.080895 -0.008337 4C 1py -0.099040 0.164026 0.095486 0.190556 0.094198 -0.031204 4C 2pz 0.897501 -1.070048 -1.919955 -1.545211 -1.425729 -0.101611 4C 2px 0.646447 -1.917924 -0.203836 -1.958634 -0.607121 -0.020614 4C 2py 0.816915 -1.629369 -1.012225 -1.950953 -1.044662 -0.022613 4C 3pz 0.301819 -0.040360 -0.459037 -0.361606 -2.500554 -1.512590 4C 3px -0.541816 -0.185127 -0.144443 -0.438186 -0.498579 -0.332438 4C 3py -0.323490 -0.024842 -0.475506 -0.286269 -1.709877 -1.129988 4C 1dz2 -0.062756 0.100403 -0.084174 0.082196 -0.019824 -0.005022 4C 1dxz -0.091106 0.036416 0.011753 0.038232 0.010194 0.025575 4C 1dyz 0.075062 0.011974 -0.147694 -0.009271 -0.069966 0.001937 4C 1dx2y2 -0.040057 0.059094 -0.158220 0.022881 -0.049795 -0.018878 4C 1dxy -0.002192 0.001694 -0.120428 -0.009339 -0.038779 -0.008663 4C 2dz2 -0.495891 0.777030 0.582749 1.044813 0.609631 0.069324 4C 2dxz 0.594016 -0.300209 0.796115 -0.232471 0.393760 0.151925 4C 2dyz -0.497352 0.537334 0.602648 0.668970 0.428429 -0.038475 4C 2dx2y2 0.408693 -0.598149 -0.604782 -0.723675 -0.595173 -0.258605 4C 2dxy 0.464079 -0.534664 0.035998 -0.636179 -0.217309 -0.137850 4C 1f0 -0.119389 0.099835 0.062453 0.146621 0.056394 0.025222 4C 1f+1 -0.047570 0.056536 0.101331 0.003451 0.026819 0.066755 4C 1f-1 0.002979 0.162976 -0.127353 0.105518 -0.013275 0.034534 4C 1f+2 -0.091158 0.317683 -0.293371 0.225487 -0.091263 -0.044121 4C 1f-2 0.220921 -0.187033 -0.110183 -0.169304 -0.098512 -0.001493 4C 1f+3 0.000311 0.074122 -0.076014 -0.019471 -0.016820 0.002726 4C 1f-3 -0.071278 0.315593 0.146268 0.387570 0.174018 0.010540 5C 1s -0.001667 0.000178 -0.001681 -0.000233 0.002646 -0.009848 5C 2s -0.004839 0.000576 -0.005230 -0.001292 0.008246 -0.029671 5C 3s -0.115678 -0.045372 0.071932 0.050946 -0.114100 0.233838 5C 4s 0.845586 0.219405 -0.256414 -0.276247 0.498680 0.017449 5C 5s 0.233409 -0.264591 0.097407 0.142782 0.234848 1.713778 5C 1pz -0.028093 0.010829 -0.026181 -0.007424 0.042999 -0.143010 5C 1px -0.231180 0.033084 -0.035695 -0.118177 -0.017717 -0.029873 5C 1py -0.023460 0.032916 -0.020728 -0.011190 -0.139296 0.236747 5C 2pz 0.349402 -0.050082 0.304553 0.164953 -0.499697 1.123609 5C 2px 1.563636 -0.283073 0.361827 0.632288 -0.241861 0.562899 5C 2py -0.453618 -0.045524 -0.127333 -0.161723 1.275802 -1.888971 5C 3pz 0.588589 0.140579 -0.152297 -0.309934 1.656301 -0.506954 5C 3px 0.830598 0.004548 -0.015823 0.343057 0.934865 -0.303439 5C 3py -0.969427 -0.056063 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-0.189040 0.186205 5C 1f+3 -0.264190 0.071590 -0.059895 -0.111078 0.151631 -0.218747 5C 1f-3 0.122741 0.017265 0.024294 0.031829 -0.201003 0.273037 6C 1s 0.001616 0.000441 0.001682 0.000234 0.002640 0.009836 6C 2s 0.004682 0.001342 0.005232 0.001296 0.008228 0.029640 6C 3s 0.121555 -0.025714 -0.072417 -0.051091 -0.114007 -0.234231 6C 4s -0.870243 0.078157 0.259378 0.277435 0.498914 -0.013495 6C 5s -0.186784 -0.300192 -0.097102 -0.140545 0.235471 -1.709719 6C 1pz -0.025930 -0.015224 -0.026279 -0.007450 -0.042915 -0.142965 6C 1px -0.222791 -0.071233 -0.035536 -0.118032 0.017842 -0.029767 6C 1py -0.017787 -0.036308 -0.020746 -0.010948 0.139235 0.236644 6C 2pz 0.336940 0.106096 0.304383 0.165473 0.498700 1.123196 6C 2px 1.497540 0.538699 0.360824 0.631454 0.240921 0.562059 6C 2py -0.455520 -0.029877 -0.126871 -0.163185 -1.274787 -1.888067 6C 3pz 0.606118 -0.042991 -0.160166 -0.313075 -1.656069 -0.513935 6C 3px 0.821467 0.133828 -0.020207 0.340714 -0.935283 -0.307831 6C 3py -0.968828 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-0.218921 -0.195881 8C 1f+3 -0.007980 0.007230 0.034564 0.000929 0.018440 -0.025670 8C 1f-3 0.132915 0.071525 0.077753 0.075416 -0.266465 -0.263799 9C 1s 0.009703 0.014307 0.009709 -0.015387 0.001376 0.002828 9C 2s 0.036655 0.055245 0.051837 -0.057660 0.000974 0.010386 9C 3s -0.166706 -0.124322 -0.773371 0.114842 0.220961 -0.040678 9C 4s -1.778252 -3.467369 1.223549 3.798134 -1.834146 -0.374884 9C 5s 0.251693 0.413124 -0.394615 0.101625 -2.030860 1.976174 9C 1pz 0.036055 -0.317800 -0.442715 0.248199 0.096788 0.008600 9C 1px -0.269219 -0.172986 0.248341 0.188753 -0.141386 -0.010341 9C 1py -0.071002 0.022278 0.111611 0.059385 -0.098846 -0.029558 9C 2pz 0.816730 1.862474 -1.575606 -2.066823 1.262846 0.048886 9C 2px -0.265513 -0.013167 0.720171 0.097796 -0.317396 -0.020464 9C 2py -0.138381 0.516969 -0.506630 -0.681925 0.455103 0.010821 9C 3pz -0.106736 0.274534 0.357855 -0.361322 0.467593 -0.451986 9C 3px 0.291669 -0.087156 -0.238695 0.195814 0.059059 0.001282 9C 3py 0.147256 -0.051921 -0.003289 0.025573 0.260180 -0.154554 9C 1dz2 -0.063570 -0.257465 -0.048194 0.198800 -0.009711 -0.003482 9C 1dxz -0.119324 -0.072831 0.157792 0.029028 -0.053978 0.005432 9C 1dyz 0.051378 0.255320 0.201852 -0.183570 -0.036629 -0.000575 9C 1dx2y2 -0.106969 -0.258037 -0.227788 0.180861 0.063756 0.004610 9C 1dxy -0.110675 0.112160 0.092622 -0.162216 0.020780 0.002924 9C 2dz2 -0.023448 -0.620796 0.124410 0.588315 -0.219978 0.031441 9C 2dxz -0.180654 -0.215287 -0.189812 0.269860 -0.020907 0.036109 9C 2dyz -0.012932 -0.242608 0.185683 0.336294 -0.188730 -0.057701 9C 2dx2y2 0.097317 0.626876 0.158611 -0.560808 0.088595 -0.066919 9C 2dxy -0.288692 -0.082544 -0.092710 -0.026540 0.084678 -0.047770 9C 1f0 -0.083086 -0.263465 -0.040475 0.255750 -0.052992 -0.004319 9C 1f+1 0.086106 0.082625 -0.245144 -0.159393 0.147057 -0.009081 9C 1f-1 -0.064970 -0.016625 0.248631 0.075159 -0.131971 0.001053 9C 1f+2 0.010155 -0.081452 0.140731 0.066348 -0.088429 0.023794 9C 1f-2 0.064880 0.044536 0.010387 -0.168397 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34O 2dyz -0.052115 -0.020563 -0.003250 -0.044260 0.046585 0.032936 34O 2dx2y2 0.045889 -0.011409 0.008882 0.000148 0.131403 0.190434 34O 2dxy -0.146225 -0.074913 -0.016694 -0.056062 0.049929 0.032644 34O 1f0 0.000461 -0.003870 0.000312 -0.003506 -0.005725 -0.005748 34O 1f+1 -0.052075 -0.021079 -0.012087 -0.023194 -0.025683 -0.040630 34O 1f-1 0.004802 -0.000780 -0.010016 -0.003321 0.019180 0.013195 34O 1f+2 0.022744 0.013553 0.015528 0.010387 -0.025519 -0.018876 34O 1f-2 0.007894 0.006130 -0.000940 0.002533 0.001264 -0.002151 34O 1f+3 -0.024056 -0.007941 -0.004858 -0.006623 0.022849 0.022196 34O 1f-3 -0.003852 -0.008238 -0.002992 -0.003003 -0.002658 -0.009025 35O 1s 0.004465 -0.013062 0.023433 0.025829 -0.024995 0.009812 35O 2s 0.020166 -0.039530 0.074898 0.083165 -0.083405 0.034120 35O 3s -0.261716 0.106667 -0.454684 -0.444386 0.561618 -0.257000 35O 4s 1.074040 0.906866 0.378992 -0.305759 -0.687293 0.503193 35O 5s -0.332997 1.579930 -1.850060 -2.422571 3.510038 -1.935909 35O 1pz 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0.712693 -0.223113 -0.633567 -0.253614 -0.015505 -0.803070 3C 5s 2.106321 -0.843798 -4.759338 -0.534074 -1.324793 -2.193941 3C 1pz -0.009224 0.027753 0.041876 -0.099808 0.125346 -0.297688 3C 1px -0.035120 0.022916 0.021747 0.065457 -0.034582 0.186850 3C 1py -0.006339 0.036344 -0.004304 0.091723 -0.052063 0.219033 3C 2pz 0.132812 -0.049374 0.125391 -0.283666 0.369783 -0.820500 3C 2px 0.006451 0.122237 0.331928 -0.070374 0.122074 -0.149417 3C 2py -0.053155 0.159284 -0.182853 0.510490 -0.468334 1.344896 3C 3pz 0.333163 -0.147964 -0.867494 -0.038795 -0.256472 -0.239247 3C 3px 0.225758 -0.118028 -0.370816 -0.026370 -0.120145 -0.150840 3C 3py -0.397370 0.149180 1.009746 -0.025412 0.277657 0.055557 3C 1dz2 -0.056687 -0.024295 0.168657 0.008741 0.065998 0.029916 3C 1dxz 0.007754 -0.028681 -0.084221 -0.017543 -0.033858 -0.018143 3C 1dyz 0.010739 0.020070 -0.037627 0.025987 -0.025328 0.054933 3C 1dx2y2 0.143625 -0.001189 0.107204 -0.005704 -0.075886 0.028149 3C 1dxy -0.085076 -0.019929 -0.088964 0.075977 -0.060344 0.224255 3C 2dz2 -0.026953 -0.028315 -0.011869 -0.010634 0.046099 -0.052895 3C 2dxz 0.027178 -0.007017 -0.090060 0.050823 -0.031821 0.157128 3C 2dyz -0.025091 -0.025994 -0.239345 0.091981 -0.124972 0.213085 3C 2dx2y2 0.117130 0.060086 0.059675 -0.019961 -0.055817 -0.038058 3C 2dxy -0.111299 0.004891 -0.177503 -0.080480 0.070445 -0.213513 3C 1f0 0.016122 0.007182 -0.031900 -0.097530 0.097211 -0.286009 3C 1f+1 0.074317 -0.034544 0.153513 -0.076630 0.062688 -0.233382 3C 1f-1 -0.040163 -0.067089 0.185699 -0.105823 0.136319 -0.352902 3C 1f+2 -0.003240 0.015310 -0.294173 0.029909 -0.084590 0.109863 3C 1f-2 0.030163 0.001803 0.070462 0.019449 -0.032343 0.050257 3C 1f+3 0.043602 0.000319 0.048484 0.020570 -0.011372 0.025670 3C 1f-3 -0.081786 -0.005528 0.187290 0.011125 0.086647 -0.019992 4C 1s -0.001751 0.001960 -0.008156 -0.002229 0.002047 -0.006292 4C 2s -0.002307 0.009961 -0.023233 -0.006941 0.008103 -0.016969 4C 3s -0.217114 -0.380666 -0.084006 0.038210 -0.189488 -0.041831 4C 4s 1.134285 1.506423 1.638489 0.257832 0.600074 1.094575 4C 5s 0.536710 1.090630 2.544798 0.211828 0.235130 1.690511 4C 1pz 0.048406 0.106526 -0.100117 -0.048012 0.063650 -0.034972 4C 1px -0.028246 0.020647 -0.077835 -0.114522 0.136239 0.023030 4C 1py -0.022934 0.057280 -0.080770 0.057450 -0.035048 -0.053888 4C 2pz 0.059978 -0.725814 1.085049 -0.058124 -0.162599 0.039612 4C 2px 0.458954 0.132000 0.552807 0.811480 -1.013576 -0.279422 4C 2py 0.234804 -0.537545 0.839926 -0.311556 0.081746 0.132391 4C 3pz 0.132637 0.413776 5.371906 0.845753 0.352614 3.361248 4C 3px 0.430898 0.154462 0.963524 0.098718 0.056556 0.527366 4C 3py 0.086579 0.541676 3.702875 0.680135 0.196167 2.213934 4C 1dz2 -0.102381 -0.046776 0.044218 0.054469 -0.042075 -0.001236 4C 1dxz -0.115037 -0.099323 0.017559 0.037067 -0.004064 0.019204 4C 1dyz 0.076093 -0.011800 0.037179 -0.019005 -0.021217 -0.016327 4C 1dx2y2 -0.069295 -0.030695 0.018543 0.055108 -0.027716 -0.020601 4C 1dxy 0.017143 -0.022018 0.030614 -0.022438 0.012247 -0.012741 4C 2dz2 0.430757 0.699292 -0.497123 -0.230141 0.291936 0.028528 4C 2dxz -0.249244 -0.261235 -0.533141 0.407608 -0.546610 -0.285311 4C 2dyz -0.235074 0.254126 -0.172322 0.085632 0.183283 0.235073 4C 2dx2y2 0.568677 0.141201 0.688102 -0.150880 0.077816 0.189556 4C 2dxy -0.074167 -0.168906 0.279306 0.409029 -0.389911 0.037928 4C 1f0 -0.025091 0.075100 -0.060569 0.208796 -0.202200 -0.072891 4C 1f+1 -0.363612 -0.293899 -0.051194 -0.001026 0.062336 0.029758 4C 1f-1 -0.120256 -0.211271 0.013214 0.003080 -0.025134 0.049031 4C 1f+2 -0.078766 -0.006508 0.118955 0.064256 -0.006583 0.008019 4C 1f-2 0.012817 0.004025 0.055373 0.336303 -0.342929 -0.126657 4C 1f+3 -0.149949 -0.254848 0.023517 -0.303161 0.304543 0.142062 4C 1f-3 0.137489 0.232520 -0.158393 -0.037648 0.030926 -0.058311 5C 1s -0.003869 0.001105 0.004339 0.004116 -0.003219 0.013465 5C 2s -0.009069 0.002399 0.011429 0.011875 -0.009683 0.037647 5C 3s -0.112401 0.113546 0.168542 -0.030614 0.087472 -0.035690 5C 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0.369551 -0.353119 4C 2dx2y2 0.244885 0.172267 0.107507 -0.006865 0.042965 0.185835 4C 2dxy 0.281629 0.126294 0.052219 0.027998 0.020475 0.134312 4C 1f0 0.023865 0.005473 -0.132955 0.066823 -0.111224 0.185726 4C 1f+1 -0.045205 -0.131131 0.055617 -0.035136 0.040674 -0.273357 4C 1f-1 0.025828 -0.198324 -0.138950 0.020837 -0.152436 0.041677 4C 1f+2 0.028751 0.111092 0.329542 -0.073322 0.305279 0.030007 4C 1f-2 0.118556 0.147276 -0.044085 0.012043 -0.065449 -0.085848 4C 1f+3 -0.077123 -0.205556 0.162942 -0.008192 0.168307 0.210479 4C 1f-3 -0.082357 0.219609 0.248671 -0.089368 0.207298 -0.046517 5C 1s -0.009974 -0.000351 -0.002285 -0.006831 -0.003039 0.007590 5C 2s -0.027639 0.002233 -0.007726 -0.021750 -0.009895 0.024018 5C 3s 0.086359 -0.306871 0.161004 0.462072 0.199003 -0.462297 5C 4s 0.934763 1.496727 -0.445438 -1.109665 -0.398589 1.024247 5C 5s 0.984026 -0.153956 -0.338127 -0.292864 -0.159600 0.246536 5C 1pz -0.172293 -0.012998 -0.010099 -0.023288 0.005162 0.058938 5C 1px -0.070244 0.077740 -0.016287 -0.077802 -0.115015 0.070315 5C 1py 0.111049 -0.024703 0.012404 0.054561 0.038252 -0.081333 5C 2pz 1.217187 0.227552 -0.202320 -0.391074 -0.125602 0.308283 5C 2px 0.420773 -0.614039 0.365760 1.883977 0.860710 -1.270568 5C 2py -0.919349 -0.054199 0.216932 0.051869 -0.127262 -0.161750 5C 3pz 0.066907 0.852902 0.295747 0.052966 0.007834 -0.199706 5C 3px 0.218206 0.367163 0.092520 -0.196247 0.270834 0.313694 5C 3py -0.110040 -1.116802 -0.381362 -0.057531 0.030962 0.220241 5C 1dz2 -0.125826 0.005310 0.019169 0.007129 0.028519 -0.050072 5C 1dxz -0.037314 0.006740 -0.011644 -0.055488 -0.013800 0.036830 5C 1dyz -0.136691 -0.004681 -0.004658 -0.131684 -0.068182 0.122677 5C 1dx2y2 0.022378 0.036832 -0.024122 -0.057798 -0.026612 0.110108 5C 1dxy -0.053079 0.006684 -0.009559 0.062664 0.027097 -0.061768 5C 2dz2 0.316200 -0.079373 0.002510 0.027602 0.029944 0.059298 5C 2dxz -0.376947 -0.210275 0.112443 0.290428 -0.043803 -0.280930 5C 2dyz 0.091849 -0.286734 0.071423 0.501962 0.203951 -0.454069 5C 2dx2y2 0.454808 0.062138 -0.033864 0.069180 0.010215 -0.105271 5C 2dxy 0.495411 0.138617 -0.091875 -0.210707 0.046377 0.277767 5C 1f0 -0.164785 -0.072789 0.017664 0.132609 0.076967 -0.047777 5C 1f+1 -0.358754 0.023414 -0.019633 -0.135844 -0.071405 0.033808 5C 1f-1 -0.306685 0.006925 -0.008943 -0.043516 -0.029772 0.015185 5C 1f+2 0.194493 0.171920 -0.062718 -0.326227 -0.216086 0.170644 5C 1f-2 0.049161 0.107619 -0.080220 -0.266961 -0.073837 0.272703 5C 1f+3 0.020969 0.038748 -0.027650 -0.202721 -0.089535 0.066234 5C 1f-3 -0.069402 0.110104 -0.068864 -0.200656 -0.101163 0.113194 6C 1s 0.009980 0.000358 -0.002281 -0.006831 0.003039 -0.007583 6C 2s 0.027656 -0.002214 -0.007712 -0.021748 0.009898 -0.023995 6C 3s -0.086470 0.306811 0.160679 0.462034 -0.199066 0.461844 6C 4s -0.934677 -1.497286 -0.444676 -1.109624 0.398814 -1.022691 6C 5s -0.983881 0.152870 -0.337898 -0.292819 0.159919 -0.246261 6C 1pz -0.172452 -0.013082 0.010120 0.023262 0.005141 0.058899 6C 1px 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1Cr 3dxz -0.543063 0.131482 -0.582855 -0.250283 0.342830 -0.014316 1Cr 3dyz -0.022401 0.194292 -0.074647 0.373979 0.057757 0.199916 1Cr 3dx2y2 0.763605 0.058739 0.516772 0.027224 -0.619500 0.031857 1Cr 3dxy 0.348943 -0.130168 0.306588 -0.096414 -0.194271 0.219454 1Cr 4pz -0.830342 0.142773 -0.750871 -0.530860 0.236123 -0.026337 1Cr 4px 1.985832 0.412986 1.770752 -0.086837 -1.552855 -0.100118 1Cr 4py 0.361366 -0.316902 0.581703 -0.501747 -0.086364 0.087642 1Cr 4dz2 -0.097697 0.070803 -0.085577 0.001276 0.042501 0.035213 1Cr 4dxz -0.125394 0.084562 -0.071975 -0.047352 0.013328 -0.013597 1Cr 4dyz -0.057487 0.020707 -0.036047 0.013486 0.035118 0.116695 1Cr 4dx2y2 0.109309 -0.111888 0.211167 0.012495 -0.061390 0.029338 1Cr 4dxy 0.025626 -0.079022 0.093864 -0.001097 -0.011953 0.035923 1Cr 1f0 0.034704 -0.014074 0.039350 0.001936 -0.029471 -0.008563 1Cr 1f+1 -0.017147 0.015508 -0.025312 0.004573 0.019868 -0.000232 1Cr 1f-1 0.001296 -0.004066 -0.005280 -0.024738 0.010805 -0.015985 1Cr 1f+2 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-0.018482 -0.006668 2C 3px -0.165326 -0.334219 -0.086043 -0.090547 -0.075327 -0.065705 2C 3py -0.132326 -0.075104 -0.129556 0.004621 -0.187958 -0.106408 2C 1dz2 0.138409 0.184680 0.077571 0.072657 0.065134 0.093158 2C 1dxz -0.128635 -0.248667 -0.099760 -0.066863 0.011791 -0.007820 2C 1dyz 0.037344 0.026132 0.029203 0.029447 0.072752 0.048470 2C 1dx2y2 0.013716 0.015625 0.027137 0.039292 0.084366 0.081428 2C 1dxy 0.025380 0.066853 0.050156 -0.007034 -0.100737 -0.098476 2C 2dz2 0.037976 0.113033 0.096070 0.000525 -0.040921 -0.059895 2C 2dxz 0.170110 0.333443 0.128118 0.056343 -0.039646 -0.025644 2C 2dyz -0.079965 0.053312 0.038101 -0.069917 -0.087292 -0.107424 2C 2dx2y2 -0.020463 -0.050786 0.015582 -0.037400 -0.052551 -0.046054 2C 2dxy 0.096397 0.200599 0.135938 0.008401 -0.113025 -0.125871 2C 1f0 -0.020343 -0.067619 0.017607 -0.034645 -0.162565 -0.104816 2C 1f+1 -0.302859 -0.339770 -0.276344 -0.160726 0.205504 0.236184 2C 1f-1 -0.300807 -0.397130 -0.183697 -0.159609 -0.017229 -0.022116 2C 1f+2 -0.154027 -0.196344 -0.126831 -0.063460 0.146506 0.272723 2C 1f-2 0.158883 0.379857 0.101023 0.027545 -0.079425 -0.124850 2C 1f+3 0.023054 0.079562 0.014554 0.004458 0.022222 -0.006328 2C 1f-3 -0.039530 0.031782 -0.005449 -0.086162 -0.273767 -0.453335 3C 1s -0.002181 0.002431 -0.016338 0.011099 -0.018058 0.014763 3C 2s -0.011198 0.012067 -0.050647 0.033672 -0.068215 0.058579 3C 3s 0.067365 -0.165583 0.308503 -0.240504 0.705627 -0.639837 3C 4s 0.585389 -0.108999 1.211505 -0.601940 1.807618 -1.648158 3C 5s 0.012334 -0.608011 -0.972410 -0.667674 -0.158511 -0.326835 3C 1pz -0.184023 0.107365 0.208710 -0.236096 -0.115383 0.152208 3C 1px -0.123421 0.031321 0.281776 -0.298119 0.269112 -0.246373 3C 1py -0.203648 0.095432 0.070355 -0.166703 -0.090246 0.060884 3C 2pz -0.453574 0.388140 0.621750 -0.738294 0.096191 -0.019502 3C 2px -0.235314 0.167379 0.557523 -0.567035 0.693400 -0.724363 3C 2py -0.922866 0.336090 0.656280 -1.042694 -0.800362 0.851743 3C 3pz 0.127594 -0.163266 -0.274754 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-0.147753 3C 1f+2 -0.147987 0.028260 -0.060415 -0.036622 0.205091 -0.153483 3C 1f-2 0.133531 -0.057482 0.097639 -0.014862 0.003683 -0.040076 3C 1f+3 -0.213160 0.157975 -0.120299 0.022007 -0.422326 0.392498 3C 1f-3 -0.144547 0.031287 -0.038723 -0.072119 0.340101 -0.272913 4C 1s -0.012318 -0.014773 -0.010952 -0.010865 -0.007312 -0.014769 4C 2s -0.036681 -0.043977 -0.032588 -0.031191 -0.019975 -0.041977 4C 3s 0.334870 0.318490 0.339911 0.299312 0.155993 0.513576 4C 4s -0.214544 -0.099449 -0.567171 -0.368797 0.042954 -1.096756 4C 5s 0.428414 0.240900 0.355096 0.184564 0.375709 -0.532854 4C 1pz -0.222415 -0.242634 -0.167125 -0.126221 -0.110164 -0.153893 4C 1px 0.027241 0.043279 0.017600 0.007057 -0.025779 -0.016799 4C 1py -0.125548 -0.140361 -0.087367 -0.070467 -0.048867 -0.101123 4C 2pz 0.957222 1.574174 0.899548 0.530486 0.480010 0.511766 4C 2px 0.318920 0.126729 0.448871 0.101838 -0.433738 -0.344108 4C 2py 0.723855 1.056096 0.705722 0.330562 -0.036719 0.176223 4C 3pz 0.206260 0.420712 -0.361778 0.896538 -0.111682 0.000228 4C 3px -0.248775 0.001997 -0.391913 0.117727 0.214118 0.031236 4C 3py 0.079511 0.243421 -0.276712 0.610049 0.091900 -0.053968 4C 1dz2 0.032506 -0.016364 0.010818 0.034632 0.003020 0.112410 4C 1dxz 0.017172 0.060064 -0.028364 0.002658 0.048660 0.066894 4C 1dyz 0.146812 0.181249 0.142662 0.095912 0.077364 0.085626 4C 1dx2y2 -0.008949 0.034368 0.000942 -0.015114 -0.069858 -0.012198 4C 1dxy 0.017305 0.093185 0.022094 0.009406 0.052806 0.066185 4C 2dz2 -0.454591 -0.557345 -0.401136 -0.234541 0.063788 -0.134335 4C 2dxz 0.067409 -0.128263 0.121623 -0.071503 -0.289257 -0.129418 4C 2dyz -0.416878 -0.585449 -0.440494 -0.233037 -0.167388 -0.309321 4C 2dx2y2 0.191173 0.295019 0.172745 0.137100 0.276944 0.212023 4C 2dxy 0.347796 0.450550 0.259021 0.112342 -0.247928 -0.277315 4C 1f0 0.180016 0.286592 0.157378 0.086573 -0.098327 -0.204826 4C 1f+1 -0.202102 -0.410159 -0.194856 -0.101495 -0.001694 0.014503 4C 1f-1 0.062893 0.051151 0.046883 0.050156 0.148067 0.217363 4C 1f+2 -0.071587 -0.038405 -0.057557 -0.023938 0.096655 0.032513 4C 1f-2 0.063066 0.010882 0.067773 0.029383 -0.048913 -0.067111 4C 1f+3 0.130878 0.229565 0.076145 0.047060 -0.108680 -0.114271 4C 1f-3 -0.071490 -0.106796 -0.091765 -0.046205 0.069066 0.050449 5C 1s 0.000358 0.002254 -0.015384 0.015085 -0.020290 0.019584 5C 2s -0.001760 0.007645 -0.044518 0.041337 -0.060323 0.058104 5C 3s 0.181065 -0.182620 0.596019 -0.403431 0.693265 -0.689709 5C 4s -0.748674 0.690498 -0.863640 0.248156 -1.047947 1.367795 5C 5s -0.066184 0.100234 0.057628 0.251013 -0.200072 0.844564 5C 1pz -0.036761 0.014447 -0.121332 0.066786 -0.258268 0.203606 5C 1px -0.055271 0.008497 -0.064349 0.016123 -0.113228 0.091754 5C 1py -0.019591 0.010564 0.218657 -0.172893 0.290612 -0.226610 5C 2pz 0.106108 0.064958 -0.079112 0.174630 1.139823 -0.922513 5C 2px 0.951839 -0.107171 0.412153 0.206368 -0.212180 -0.069517 5C 2py 0.212926 -0.275211 -0.498362 0.433980 -1.113268 0.888228 5C 3pz -0.039536 -0.347973 -0.083515 -0.698036 0.261645 -0.248860 5C 3px -0.261539 -0.104124 -0.411156 -0.353990 0.107703 -0.020818 5C 3py 0.086303 0.444267 0.148836 0.879403 -0.312887 0.222953 5C 1dz2 0.017284 -0.038085 0.011893 0.000390 0.001083 -0.003181 5C 1dxz -0.088069 0.020083 0.083063 -0.112799 0.144247 -0.098390 5C 1dyz -0.021339 0.000393 -0.178129 0.133458 -0.154454 0.151785 5C 1dx2y2 -0.062766 0.024623 -0.114594 0.053955 -0.085994 0.052338 5C 1dxy 0.041355 -0.013958 -0.030274 0.060865 -0.209085 0.154698 5C 2dz2 -0.180212 0.121063 0.263779 -0.337634 -0.092723 0.171919 5C 2dxz 0.301285 -0.148017 -0.135862 0.305279 -0.455551 0.267535 5C 2dyz 0.245104 -0.048299 0.443585 -0.161086 0.511808 -0.547380 5C 2dx2y2 0.028970 0.116088 0.253209 -0.240049 0.409368 -0.361783 5C 2dxy -0.038097 0.020878 -0.005764 -0.012893 0.670444 -0.472110 5C 1f0 -0.108500 0.068463 0.080297 -0.120458 -0.309035 0.273474 5C 1f+1 0.079136 -0.101117 -0.136537 0.198942 0.074409 -0.065948 5C 1f-1 0.005605 -0.028286 -0.045089 0.044352 -0.110522 0.090999 5C 1f+2 0.082707 -0.038590 -0.279995 0.255677 -0.068304 0.068079 5C 1f-2 -0.252873 0.121596 -0.075615 -0.096883 -0.052311 0.071835 5C 1f+3 -0.227526 0.090977 0.247002 -0.323121 0.005968 0.075121 5C 1f-3 -0.137166 0.054729 0.017271 -0.074528 -0.031079 0.035136 6C 1s -0.000297 0.002442 0.015353 0.015086 0.020289 0.019316 6C 2s 0.001951 0.008148 0.044417 0.041335 0.060324 0.057290 6C 3s -0.184722 -0.187188 -0.593826 -0.403142 -0.693348 -0.678365 6C 4s 0.760361 0.690002 0.855820 0.246813 1.048811 1.344019 6C 5s 0.068185 0.099141 -0.058994 0.250905 0.200495 0.842025 6C 1pz -0.037064 -0.015260 -0.121109 -0.066701 -0.258218 -0.199663 6C 1px -0.055428 -0.008463 -0.064231 -0.016041 -0.113187 -0.090655 6C 1py -0.019488 -0.007715 0.218683 0.172919 0.290541 0.222037 6C 2pz 0.104348 -0.068667 -0.078672 -0.175090 1.139575 0.906928 6C 2px 0.953538 0.099671 0.411199 -0.207584 -0.212743 0.071465 6C 2py 0.216843 0.266985 -0.501026 -0.434201 -1.112753 -0.873225 6C 3pz -0.032733 0.348208 -0.087387 0.698149 0.261909 0.249122 6C 3px -0.259318 0.103071 -0.412333 0.354424 0.107816 0.026473 6C 3py 0.077658 -0.444591 0.153781 -0.879627 -0.313061 -0.228605 6C 1dz2 -0.017906 -0.038070 -0.011476 0.000411 -0.001093 -0.002310 6C 1dxz 0.088222 0.017875 -0.083231 -0.112930 -0.144241 -0.095984 6C 1dyz 0.021573 0.002281 0.178071 0.133446 0.154344 0.149092 6C 1dx2y2 0.063260 0.025121 0.114297 0.053861 0.085954 0.051469 6C 1dxy -0.041530 -0.013178 0.030373 0.060899 0.209096 0.151808 6C 2dz2 0.181492 0.115399 -0.265076 -0.337991 0.092773 0.168970 6C 2dxz -0.303277 -0.142465 0.137294 0.305708 0.455404 0.262500 6C 2dyz -0.246146 -0.050226 -0.442914 -0.160699 -0.511603 -0.537259 6C 2dx2y2 -0.027425 0.113604 -0.254340 -0.239988 -0.409102 -0.357867 6C 2dxy 0.038611 0.021240 0.005701 -0.012794 -0.670368 -0.464290 6C 1f0 -0.109267 -0.065596 0.081103 0.120733 -0.309074 -0.268809 6C 1f+1 0.080354 0.098220 -0.137645 -0.199143 0.074518 0.063786 6C 1f-1 0.005992 0.027690 -0.045377 -0.044369 -0.110518 -0.090161 6C 1f+2 0.082769 0.033734 -0.280398 -0.255911 -0.068221 -0.067561 6C 1f-2 -0.254693 -0.119008 -0.074305 0.097280 -0.052287 -0.070161 6C 1f+3 -0.228431 -0.084758 0.247909 0.323516 0.005951 -0.075373 6C 1f-3 -0.137955 -0.052594 0.017831 0.074736 -0.031091 -0.034963 7C 1s 0.012058 -0.014873 0.011114 -0.010888 0.007266 -0.014219 7C 2s 0.035908 -0.044278 0.033073 -0.031259 0.019844 -0.040408 7C 3s -0.329212 0.320712 -0.343548 0.299977 -0.154725 0.496968 7C 4s 0.212581 -0.097250 0.568850 -0.369367 -0.044222 -1.077663 7C 5s -0.423966 0.244912 -0.357475 0.185372 -0.376166 -0.541227 7C 1pz -0.218215 0.244810 -0.169779 0.126638 -0.109527 0.145213 7C 1px 0.026514 -0.043565 0.018062 -0.007086 -0.025725 0.016780 7C 1py -0.123130 0.141699 -0.088914 0.070717 -0.048492 0.096121 7C 2pz 0.930400 -1.583346 0.916524 -0.532347 0.477062 -0.475845 7C 2px 0.316833 -0.125721 0.450529 -0.102553 -0.433483 0.334210 7C 2py 0.706043 -1.061922 0.717315 -0.332068 -0.038191 -0.160927 7C 3pz 0.197900 -0.427695 -0.357139 -0.896894 -0.111833 -0.003157 7C 3px -0.249072 -0.002697 -0.391961 -0.117349 0.214173 -0.034524 7C 3py 0.074473 -0.247672 -0.274069 -0.610215 0.091861 0.048324 7C 1dz2 -0.032733 -0.016027 -0.010675 0.034696 -0.002709 0.108188 7C 1dxz -0.016170 0.060910 0.027722 0.002692 -0.048518 0.063747 7C 1dyz -0.143680 0.182321 -0.144647 0.096188 -0.076937 0.080697 7C 1dx2y2 0.009471 0.034302 -0.001319 -0.015121 0.069820 -0.010921 7C 1dxy -0.015759 0.093466 -0.023097 0.009440 -0.052591 0.063413 7C 2dz2 0.445046 -0.561137 0.407213 -0.235398 -0.064800 -0.122733 7C 2dxz -0.069697 -0.129573 -0.120331 -0.071413 0.288672 -0.120550 7C 2dyz 0.406924 -0.588468 0.446956 -0.233883 0.166128 -0.293677 7C 2dx2y2 -0.186042 0.296733 -0.175876 0.137428 -0.276032 0.200730 7C 2dxy -0.340193 0.453605 -0.263904 0.112987 0.247583 -0.271234 7C 1f0 0.175180 -0.288263 0.160530 -0.086962 -0.098082 0.200443 7C 1f+1 -0.195229 0.411998 -0.199349 0.101930 -0.001485 -0.015117 7C 1f-1 0.061987 -0.051839 0.047464 -0.050282 0.147465 -0.209364 7C 1f+2 -0.070983 0.038896 -0.058085 0.024132 0.096557 -0.030978 7C 1f-2 0.062824 -0.010940 0.067890 -0.029478 -0.048804 0.066263 7C 1f+3 0.127025 -0.231419 0.078624 -0.047325 -0.108502 0.112394 7C 1f-3 -0.069688 0.107051 -0.092951 0.046366 0.069153 -0.049539 8C 1s 0.002240 0.002599 0.016306 0.011096 0.018056 0.014534 8C 2s 0.011452 0.012521 0.050497 0.033655 0.068214 0.057706 8C 3s -0.070427 -0.168246 -0.306524 -0.240358 -0.705798 -0.631266 8C 4s -0.588140 -0.114882 -1.209862 -0.600966 -1.807017 -1.621536 8C 5s -0.023243 -0.597892 0.979088 -0.667764 0.157941 -0.341794 8C 1pz -0.185292 -0.102048 0.209862 0.236462 -0.115489 -0.150820 8C 1px -0.123384 -0.026153 0.282023 0.298344 0.269117 0.243017 8C 1py -0.204842 -0.091589 0.071383 0.167062 -0.090230 -0.059028 8C 2pz -0.458490 -0.374254 0.625805 0.739119 0.095789 0.019627 8C 2px -0.237026 -0.157391 0.559141 0.567439 0.693243 0.714290 8C 2py -0.926072 -0.314005 0.659987 1.044529 -0.800306 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0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000059 -0.013604 -0.000838 0.004924 -0.002689 -0.000292 0Cr 2s 0.001064 -0.027207 -0.000996 0.011938 -0.007067 0.000323 0Cr 3s 0.000897 -0.246667 -0.014018 0.092729 -0.051538 -0.003783 0Cr 4s -0.018823 0.428202 0.018997 -0.190205 0.116367 -0.004026 0Cr 5s 0.181237 -0.472105 -0.013500 0.590486 -0.436234 0.100393 0Cr 6s 0.006740 0.075744 0.037183 0.069905 -0.051836 0.004070 0Cr 1pz -0.004687 0.005312 -0.000213 0.001655 -0.001053 0.000785 0Cr 1px 0.000219 -0.016587 -0.001403 0.000189 -0.000523 -0.001621 0Cr 1py -0.008241 -0.004559 -0.001737 0.001838 0.003021 0.000364 0Cr 2pz 0.022653 -0.028747 0.001500 -0.004593 0.003217 -0.003388 0Cr 2px -0.000970 0.081583 0.006450 -0.000861 0.002854 0.008164 0Cr 2py 0.039634 0.023161 0.009251 -0.010469 -0.016081 -0.002041 0Cr 3pz -0.067517 0.127174 -0.010742 -0.018768 0.008128 0.003923 0Cr 3px -0.001137 -0.252798 -0.014188 0.015260 -0.013128 -0.028472 0Cr 3py 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0.016245 0.044653 2C 1dyz -0.097346 -0.105250 -0.173866 0.193123 0.051721 0.105010 2C 1dx2y2 -0.114699 -0.138464 -0.244099 0.262005 0.116774 0.152412 2C 1dxy 0.147587 0.099300 0.125596 -0.134333 -0.049013 -0.077138 2C 2dz2 0.112498 0.083822 0.487186 -0.537064 -0.220387 -0.330181 2C 2dxz -0.001202 0.021563 0.222914 -0.252672 -0.086990 -0.142822 2C 2dyz 0.111835 0.028912 -0.171623 0.156571 0.104084 0.151328 2C 2dx2y2 0.095308 0.054906 0.158548 -0.179059 -0.075384 -0.106148 2C 2dxy 0.146925 0.092363 0.115630 -0.125340 -0.043907 -0.063625 2C 1f0 0.201582 0.181318 0.433950 -0.487630 -0.173058 -0.270487 2C 1f+1 -0.198699 -0.092189 0.200555 -0.215035 -0.094145 -0.154461 2C 1f-1 0.144930 0.120787 -0.034379 0.014112 0.024180 0.022977 2C 1f+2 -0.261697 -0.184037 0.319863 -0.366343 -0.104764 -0.215463 2C 1f-2 0.118061 0.134067 0.143282 -0.142391 -0.073090 -0.087709 2C 1f+3 -0.001930 0.012567 0.016164 -0.005569 -0.010070 -0.007916 2C 1f-3 0.569977 0.470498 -0.126155 0.166764 0.025042 0.082245 3C 1s -0.007944 0.015052 0.002405 -0.000833 0.004844 0.004562 3C 2s -0.030298 0.054684 0.007327 -0.000954 0.018949 0.018058 3C 3s 0.293930 -0.455002 -0.052051 -0.009582 -0.182279 -0.172200 3C 4s 0.937067 -1.915928 -0.030627 -0.171955 -0.563058 -0.647177 3C 5s -0.583694 -0.030265 -0.537643 0.124436 -0.360679 0.041394 3C 1pz -0.046745 0.048552 -0.023315 0.030816 0.025717 0.036620 3C 1px 0.115488 -0.214716 0.029909 -0.050475 -0.005543 -0.024987 3C 1py -0.067639 0.074908 0.007502 -0.030698 -0.000583 -0.008477 3C 2pz -0.007482 -0.327886 0.258727 -0.213505 0.457493 0.386701 3C 2px 0.350585 -0.717404 0.217860 -0.247896 0.061218 -0.073282 3C 2py -0.542666 0.777994 0.252344 -0.082453 0.839780 0.901180 3C 3pz -0.048258 -0.072790 -0.142839 0.069784 -0.182598 -0.076718 3C 3px -0.072821 0.154515 -0.041101 0.019984 -0.004193 0.047485 3C 3py 0.093406 -0.049534 0.019191 0.051253 -0.043406 -0.118148 3C 1dz2 0.046158 0.003164 0.101925 -0.048320 0.157379 0.135101 3C 1dxz 0.029724 -0.003803 -0.074339 0.068799 -0.134077 -0.119266 3C 1dyz -0.101763 0.121343 -0.023070 0.010088 0.016832 0.037263 3C 1dx2y2 -0.022737 -0.006493 0.017074 -0.025107 0.008822 0.006738 3C 1dxy 0.104748 -0.076642 -0.052176 0.020585 -0.165929 -0.162971 3C 2dz2 -0.078891 0.003810 0.168640 -0.081156 0.374760 0.371498 3C 2dxz 0.051292 -0.065105 0.063819 -0.066419 0.060319 0.035740 3C 2dyz 0.130760 -0.106275 -0.114135 0.083598 -0.147438 -0.097406 3C 2dx2y2 -0.092432 0.035175 0.120773 -0.063852 0.287614 0.292256 3C 2dxy -0.000154 -0.016679 0.021510 0.016887 0.096590 0.111982 3C 1f0 -0.030533 -0.027540 0.046011 -0.021644 0.137281 0.143401 3C 1f+1 -0.015628 0.094403 0.334550 -0.159861 0.543987 0.483074 3C 1f-1 0.083667 -0.060928 -0.225242 0.163402 -0.437180 -0.398759 3C 1f+2 0.090001 -0.070511 0.124584 -0.064547 0.164358 0.131962 3C 1f-2 0.009972 -0.063395 -0.097172 0.032329 -0.179378 -0.153660 3C 1f+3 -0.255124 0.365046 -0.209309 0.150507 -0.285996 -0.243315 3C 1f-3 0.145219 -0.159940 0.186780 -0.105907 0.229772 0.183263 4C 1s 0.021293 0.020565 0.000383 0.001396 -0.004671 -0.000435 4C 2s 0.060671 0.057506 -0.000464 0.005409 -0.011707 -0.001265 4C 3s -0.641328 -0.458374 0.044612 -0.086218 0.064674 0.101197 4C 4s 0.726140 -0.101511 -0.299395 0.436338 -0.154230 -0.514093 4C 5s -0.338185 -0.060086 0.217186 -0.117817 -0.340878 -0.631103 4C 1pz 0.336993 0.324763 0.020998 -0.025426 0.005288 -0.014515 4C 1px 0.002275 0.034265 0.026472 -0.031393 -0.002372 -0.013170 4C 1py 0.192901 0.178647 -0.072171 0.083131 0.035457 0.047843 4C 2pz -1.387500 -1.621042 0.070646 -0.148967 -0.015103 -0.114375 4C 2px 0.397868 0.035250 0.018452 -0.075115 0.039754 -0.027449 4C 2py -0.572147 -0.756454 0.878692 -1.048672 -0.327622 -0.618509 4C 3pz 0.118621 0.073488 0.100030 0.164182 0.091032 -0.528461 4C 3px 0.117430 0.063545 -0.015802 0.192145 0.006208 -0.091767 4C 3py 0.214978 0.019526 0.058375 0.074827 -0.036586 -0.459454 4C 1dz2 -0.162277 -0.148238 0.103124 -0.131888 -0.026943 -0.047026 4C 1dxz -0.122547 -0.049361 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0.236811 7C 1s -0.021607 0.020643 0.000388 -0.001396 0.004669 -0.000463 7C 2s -0.061567 0.057729 -0.000441 -0.005416 0.011702 -0.001331 7C 3s 0.653026 -0.460768 0.044180 0.086724 -0.064059 0.101423 7C 4s -0.754496 -0.098751 -0.297144 -0.439200 0.150922 -0.514179 7C 5s 0.324153 -0.061617 0.216346 0.117413 0.336718 -0.633561 7C 1pz 0.339904 -0.326016 -0.020874 -0.025498 0.005354 0.014520 7C 1px 0.002600 -0.034319 -0.026311 -0.031505 -0.002298 0.013246 7C 1py 0.194914 -0.179351 0.071731 0.083417 0.035156 -0.048259 7C 2pz -1.395528 1.626122 -0.069798 -0.149000 -0.014274 0.114703 7C 2px 0.406650 -0.036737 -0.018112 -0.075152 0.039890 0.027363 7C 2py -0.574205 0.758423 -0.873120 -1.051898 -0.323815 0.622772 7C 3pz 0.118111 -0.074038 -0.101041 0.164856 0.094503 0.527625 7C 3px 0.116399 -0.063787 0.014804 0.192457 0.006820 0.091346 7C 3py 0.216097 -0.020130 -0.058820 0.075520 -0.033558 0.459612 7C 1dz2 0.164693 -0.148789 0.102427 0.132329 0.026653 -0.047478 7C 1dxz 0.124084 -0.049796 0.063608 0.061002 0.035962 -0.041995 7C 1dyz 0.193948 -0.232294 -0.096346 -0.111466 -0.042941 0.058374 7C 1dx2y2 -0.053910 0.030027 0.148054 0.188307 0.027755 -0.084843 7C 1dxy 0.108971 -0.097670 0.016834 0.026057 -0.012718 -0.012738 7C 2dz2 -0.442692 0.558682 0.262887 0.213071 0.163458 -0.209208 7C 2dxz -0.355827 0.354610 0.264039 0.300286 0.103080 -0.110666 7C 2dyz -0.608074 0.607766 -0.325193 -0.365065 -0.148482 0.178185 7C 2dx2y2 0.445510 -0.515812 0.214644 0.231739 0.077596 -0.263213 7C 2dxy -0.255744 0.134145 0.181778 0.207172 0.050273 -0.165567 7C 1f0 0.177164 -0.104874 0.336732 0.406102 0.117922 -0.242679 7C 1f+1 0.017581 -0.086685 0.259817 0.288795 0.076253 -0.199349 7C 1f-1 -0.318293 0.284407 0.020258 0.012222 0.005319 -0.013399 7C 1f+2 -0.065760 0.096164 0.323323 0.355330 0.163810 -0.197895 7C 1f-2 0.035533 -0.015278 0.041006 0.048351 0.018584 -0.033954 7C 1f+3 0.081377 -0.087730 -0.047115 -0.061430 -0.019584 0.018585 7C 1f-3 -0.039684 -0.066325 -0.095338 -0.082588 -0.083626 0.064359 8C 1s 0.008370 0.015053 0.002404 0.000856 -0.004811 0.004592 8C 2s 0.031972 0.054683 0.007334 0.001034 -0.018820 0.018182 8C 3s -0.311770 -0.455000 -0.052196 0.008896 0.181090 -0.173469 8C 4s -0.985319 -1.915580 -0.031818 0.170309 0.558585 -0.651311 8C 5s 0.574735 -0.031598 -0.537019 -0.127006 0.360813 0.038928 8C 1pz -0.050781 -0.048541 0.023157 0.030841 0.025491 -0.036879 8C 1px 0.122511 0.214708 -0.029648 -0.050559 -0.005393 0.025145 8C 1py -0.069389 -0.074837 -0.007357 -0.030735 -0.000556 0.008574 8C 2pz -0.005866 0.328071 -0.257840 -0.215617 0.454771 -0.389324 8C 2px 0.371479 0.717228 -0.216665 -0.248819 0.061578 0.073485 8C 2py -0.566761 -0.777427 -0.252272 -0.085690 0.833509 -0.906635 8C 3pz -0.043827 0.073065 0.142531 0.070668 -0.182038 0.077868 8C 3px -0.076938 -0.154503 0.041007 0.020089 -0.004475 -0.047531 8C 3py 0.092900 0.049332 -0.019407 0.051424 -0.042576 0.118266 8C 1dz2 -0.047030 0.003258 0.101751 0.049105 -0.156427 0.136067 8C 1dxz -0.030485 -0.003756 -0.074052 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0.022984 0.044443 -0.112928 3C 1px -0.246668 0.243179 -0.023407 -0.012463 -0.016181 0.108189 3C 1py -0.294122 0.325633 -0.002897 -0.022106 -0.028533 0.132518 3C 2pz -0.210282 0.040654 -0.001321 0.012625 -0.026181 -0.097175 3C 2px -1.603475 1.585650 -0.047533 -0.152160 -0.199057 0.727526 3C 2py 0.407406 -0.192687 0.024398 0.244785 0.186397 -0.225449 3C 3pz -0.311529 0.355844 -0.052938 0.002554 -0.033315 0.141628 3C 3px 0.414786 -0.457515 -0.081773 -0.007055 0.020934 -0.193667 3C 3py 0.277334 -0.346048 0.024430 -0.054727 -0.010390 -0.181905 3C 1dz2 0.057404 -0.049915 -0.000767 0.013123 0.001843 -0.020093 3C 1dxz 0.169372 -0.187122 0.014868 0.000643 -0.002043 -0.060948 3C 1dyz 0.177501 -0.196217 0.021955 0.012093 0.035880 -0.084620 3C 1dx2y2 -0.111642 0.095257 0.011380 -0.009427 -0.015602 0.072101 3C 1dxy -0.125965 0.127496 -0.013266 -0.026909 -0.027659 0.073853 3C 2dz2 0.074220 -0.082892 -0.004969 0.073421 0.019828 -0.125305 3C 2dxz -0.282195 0.270653 -0.006929 -0.044477 -0.056031 0.057710 3C 2dyz 0.387538 -0.406721 -0.044098 0.043766 0.080177 -0.183396 3C 2dx2y2 0.063910 -0.065606 0.000898 0.026918 0.036062 -0.056841 3C 2dxy 0.403936 -0.403857 0.007733 0.053976 0.055234 -0.133521 3C 1f0 0.206184 -0.229958 -0.003716 0.038285 0.039467 -0.105343 3C 1f+1 0.024531 0.010161 0.014222 0.036627 -0.027315 -0.026681 3C 1f-1 -0.038498 0.061060 -0.032729 -0.005677 0.011847 -0.008617 3C 1f+2 -0.205854 0.262246 -0.035161 0.007113 -0.011398 0.027696 3C 1f-2 -0.018281 -0.015389 0.000128 -0.024783 0.000956 0.080829 3C 1f+3 -0.209982 0.303453 0.004235 -0.004575 -0.012395 0.070205 3C 1f-3 -0.273348 0.301519 -0.029321 0.009658 -0.021332 0.038004 4C 1s 0.002714 -0.001499 -0.001282 0.000899 -0.011934 0.000447 4C 2s 0.008672 -0.004893 -0.003601 0.000674 -0.033765 0.006854 4C 3s -0.300099 0.191266 0.062124 0.299750 0.774094 -0.903714 4C 4s 0.982633 -0.835753 -0.250456 -1.238292 -2.349434 3.786242 4C 5s 0.114347 -0.585963 0.340362 -0.416476 -1.081749 0.386589 4C 1pz 0.053973 0.002242 0.006868 -0.022355 -0.088942 0.054131 4C 1px 0.015790 -0.010879 -0.012557 -0.018576 -0.055819 0.049458 4C 1py 0.034817 0.004655 -0.002204 -0.025413 -0.097953 0.077050 4C 2pz 0.429436 -0.126569 0.054557 -0.685506 -0.620717 1.276860 4C 2px -0.274343 -0.126016 -0.076094 0.043295 -0.066394 0.548794 4C 2py 0.160320 -0.180133 0.022720 -0.319792 -0.198676 0.729644 4C 3pz -0.113499 -0.549526 -0.113145 0.037729 0.084330 0.397975 4C 3px 0.133996 -0.072682 0.101245 0.377246 0.029820 0.017615 4C 3py 0.093630 -0.370802 0.001356 0.130403 0.071805 0.111192 4C 1dz2 -0.085371 0.015364 0.020149 0.046271 0.216948 -0.155191 4C 1dxz 0.009867 -0.009340 -0.037439 0.045319 -0.033062 -0.120602 4C 1dyz -0.044114 0.007624 -0.002369 0.028827 0.148934 -0.074779 4C 1dx2y2 0.071381 -0.022857 0.003503 -0.099005 -0.130291 0.226532 4C 1dxy 0.078348 -0.025988 -0.035101 -0.062313 -0.137988 0.142336 4C 2dz2 0.077847 -0.008333 0.015959 0.130616 -0.045196 -0.219553 4C 2dxz -0.137318 0.004309 -0.007038 0.108294 0.013466 0.026424 4C 2dyz 0.113356 -0.054607 -0.037933 -0.127130 -0.506199 0.453678 4C 2dx2y2 0.123228 -0.042641 0.015078 -0.154401 -0.097981 0.370810 4C 2dxy -0.010460 -0.156088 0.006797 -0.113763 -0.142772 0.460232 4C 1f0 0.024503 -0.025728 -0.030206 0.006341 -0.174000 -0.038072 4C 1f+1 -0.258019 0.112877 0.021165 0.225867 0.512462 -0.544225 4C 1f-1 0.041968 0.026059 -0.012805 -0.024541 -0.069357 0.000014 4C 1f+2 0.067074 0.010247 -0.003329 -0.127883 -0.126643 0.319100 4C 1f-2 -0.212337 0.015064 0.043733 0.119520 0.433238 -0.169743 4C 1f+3 -0.112788 -0.020534 0.031741 0.051199 0.319470 -0.156550 4C 1f-3 -0.103709 0.046948 0.025361 0.178196 0.333957 -0.457012 5C 1s -0.000209 0.007355 0.000331 0.001337 0.000061 0.003051 5C 2s -0.001287 0.020313 0.000612 0.003861 0.001154 0.008529 5C 3s 0.528160 -0.759597 -0.021742 0.000075 -0.042567 -0.360135 5C 4s -1.955690 2.423942 -0.033051 0.000219 0.365009 1.258584 5C 5s -0.128112 1.059685 0.281663 -0.160972 0.191635 0.045176 5C 1pz 0.028034 -0.008371 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0.078173 5C 2dyz 0.009586 -0.227474 -0.041166 -0.060684 -0.027459 -0.008647 5C 2dx2y2 -0.666087 0.547521 -0.001575 -0.025484 -0.016535 0.271520 5C 2dxy 0.070687 -0.175628 -0.034933 -0.020378 -0.032275 -0.313018 5C 1f0 0.029840 0.024129 -0.010164 0.013697 0.031959 0.007653 5C 1f+1 0.372579 -0.384642 -0.004047 -0.002592 0.000248 -0.179058 5C 1f-1 0.207280 -0.213611 0.015947 0.029130 -0.000824 -0.074439 5C 1f+2 0.291603 -0.333245 0.022606 0.021412 0.015380 -0.093963 5C 1f-2 -0.345832 0.387243 -0.005730 -0.027198 -0.011862 0.089006 5C 1f+3 0.510421 -0.562783 0.012158 0.053363 0.075703 -0.278076 5C 1f-3 -0.016127 -0.013236 0.013236 -0.058073 0.018010 0.080668 6C 1s 0.000199 0.007356 0.000338 -0.001336 0.000077 -0.003052 6C 2s 0.001259 0.020316 0.000633 -0.003858 0.001199 -0.008525 6C 3s -0.527116 -0.760329 -0.021863 -0.000210 -0.044707 0.359944 6C 4s 1.952254 2.426660 -0.032596 -0.000068 0.372618 -1.256944 6C 5s 0.126624 1.059892 0.280868 0.162584 0.191814 -0.044247 6C 1pz 0.028019 0.008404 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0.253369 -0.028481 -0.041271 2C 1f-1 -0.212557 0.413332 -0.024673 -0.071040 0.034939 0.070041 2C 1f+2 0.004857 0.030448 -0.014452 0.032985 -0.014169 -0.026908 2C 1f-2 0.236658 -0.191852 0.013127 0.115376 0.005533 0.000011 2C 1f+3 0.023558 -0.021144 0.003127 0.004854 0.008758 -0.000088 2C 1f-3 0.234862 -0.236845 0.014006 0.115775 -0.003659 -0.041714 3C 1s 0.005958 0.001503 0.012273 -0.007544 0.000915 0.002558 3C 2s 0.014525 0.005035 0.034274 -0.020376 0.001218 0.009357 3C 3s -0.069885 -0.068053 -0.279142 0.107093 0.020021 -0.244532 3C 4s 0.406547 0.171029 0.719015 -0.199231 0.044710 0.892832 3C 5s 0.049675 0.420288 -0.362227 0.138825 0.140323 0.359455 3C 1pz -0.087579 -0.016267 -0.116138 0.051637 0.001095 -0.017629 3C 1px 0.069568 0.006528 0.052147 -0.007014 -0.019153 -0.004023 3C 1py 0.082183 0.024380 0.107207 -0.030873 -0.008894 0.025039 3C 2pz 0.347723 0.150343 0.594268 -0.333362 0.046675 0.479978 3C 2px 0.606203 0.114550 0.772911 -0.106331 -0.031709 0.499163 3C 2py -0.340719 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4C 2py -1.281855 1.493695 -0.008992 -0.280534 0.099411 0.291910 4C 3pz 0.216585 -0.601973 -0.031255 -0.029454 -0.235023 -0.217650 4C 3px -0.367609 0.069947 0.016591 -0.313994 -0.085920 0.342744 4C 3py -0.110517 -0.322652 -0.031327 -0.049776 -0.138877 0.020809 4C 1dz2 0.043693 -0.124436 0.001155 -0.014765 -0.012135 -0.007265 4C 1dxz 0.219024 -0.280616 0.007910 0.065685 -0.061817 0.043819 4C 1dyz -0.052945 -0.077450 0.004135 -0.013987 -0.024555 -0.031264 4C 1dx2y2 -0.223626 0.291659 -0.009667 -0.098405 0.024482 -0.045945 4C 1dxy -0.085050 0.077081 0.014072 -0.035959 -0.006993 -0.026871 4C 2dz2 0.324531 -0.296787 -0.058374 0.070093 0.067002 -0.139773 4C 2dxz 0.060053 0.019952 -0.002272 0.290686 -0.263317 0.094833 4C 2dyz -0.106367 0.358318 -0.118977 -0.115036 -0.006038 -0.194128 4C 2dx2y2 -0.607773 0.521693 0.017988 -0.172175 0.133568 -0.071449 4C 2dxy -0.564372 0.616701 -0.020877 -0.060093 -0.040010 -0.038028 4C 1f0 0.454819 -0.448759 0.025139 0.201559 -0.033237 -0.016363 4C 1f+1 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-1.545569 -1.071269 5C 2py -1.071364 -0.077423 -2.086312 1.531521 -0.640641 -0.744190 5C 3pz -0.046293 0.151255 -0.185794 0.115870 0.204141 -0.099088 5C 3px -0.036612 0.124232 0.117053 -0.547011 -0.082401 0.276928 5C 3py -0.063392 -0.206228 0.211595 -0.057742 -0.283896 0.064063 5C 1dz2 -0.077121 -0.009115 -0.087820 0.105360 0.034584 0.075646 5C 1dxz -0.126259 -0.019836 -0.248754 0.184904 -0.118965 -0.039280 5C 1dyz -0.068433 0.011423 -0.100704 0.166397 -0.081790 -0.007226 5C 1dx2y2 0.115850 0.028915 0.232827 -0.240635 -0.040536 -0.108741 5C 1dxy 0.083790 0.003925 0.205523 -0.104155 0.122931 0.103224 5C 2dz2 -0.283094 -0.029570 -0.537360 0.553607 0.157121 0.217111 5C 2dxz 0.044421 -0.023153 -0.077382 0.222093 -0.378623 -0.288931 5C 2dyz 0.044917 0.045289 -0.051247 0.176552 -0.297664 0.131033 5C 2dx2y2 0.674867 0.091299 0.890222 -0.829336 -0.169740 -0.208410 5C 2dxy -0.259308 0.005476 -0.325007 0.157115 0.481391 0.445827 5C 1f0 -0.146191 0.001600 -0.364961 0.314623 -0.103324 -0.108067 5C 1f+1 -0.288572 -0.031054 -0.406103 0.326552 0.013022 0.055259 5C 1f-1 0.078647 0.003560 0.162872 -0.177487 -0.044648 -0.031315 5C 1f+2 0.067897 0.005098 0.295888 -0.350203 0.054946 0.003293 5C 1f-2 0.039659 0.010680 0.044143 -0.046739 0.157330 0.035286 5C 1f+3 -0.165505 -0.013511 -0.163998 0.128241 0.056262 0.114891 5C 1f-3 0.293744 0.030421 0.737069 -0.690204 0.061377 0.045684 6C 1s 0.006577 -0.002186 -0.006885 -0.016079 -0.004259 -0.006264 6C 2s 0.015196 -0.006258 -0.015724 -0.034912 -0.009172 -0.011374 6C 3s 0.380178 0.070126 -0.786669 -0.760842 -0.092740 -0.229378 6C 4s -2.029155 -0.343257 3.826068 4.487670 0.680435 1.521047 6C 5s -0.264935 -0.323304 0.931448 0.443327 0.314026 -0.329641 6C 1pz -0.003044 -0.011854 0.023927 0.001408 -0.008172 -0.030803 6C 1px 0.008623 -0.012499 0.004984 0.009651 0.029469 -0.022154 6C 1py 0.016209 0.015439 -0.039431 -0.007998 0.004473 0.047569 6C 2pz 0.557065 -0.034231 -1.340101 -0.954310 -0.813696 0.766846 6C 2px 1.360670 -0.151423 -2.125568 -1.956442 1.549937 -1.058575 6C 2py -1.071300 0.073562 2.084362 1.534359 0.644702 -0.739521 6C 3pz -0.045743 -0.151614 0.185625 0.116068 -0.203419 -0.100565 6C 3px -0.036244 -0.124070 -0.116285 -0.547228 0.080626 0.277517 6C 3py -0.064131 0.206153 -0.211495 -0.057977 0.283369 0.066037 6C 1dz2 0.077130 -0.008840 -0.087695 -0.105482 0.034967 -0.075319 6C 1dxz 0.126288 -0.019379 -0.248525 -0.185246 -0.119111 0.038417 6C 1dyz 0.068374 0.011726 -0.100489 -0.166521 -0.081794 0.006640 6C 1dx2y2 -0.115905 0.028490 0.232530 0.240962 -0.041089 0.108327 6C 1dxy -0.083780 0.003637 0.205387 0.104427 0.123419 -0.102264 6C 2dz2 0.283106 -0.028561 -0.536678 -0.554347 0.158112 -0.215717 6C 2dxz -0.044373 -0.023094 -0.077056 -0.222191 -0.380040 0.286072 6C 2dyz -0.045069 0.045247 -0.051012 -0.176557 -0.296657 -0.133202 6C 2dx2y2 -0.674988 0.088972 0.889214 0.830575 -0.170560 0.206760 6C 2dxy 0.259217 0.006153 -0.324857 -0.157569 0.483518 -0.442017 6C 1f0 -0.146132 -0.002211 0.364548 0.315111 0.103898 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-0.027124 0.075810 0.182021 2C 1dz2 -0.009916 -0.019485 -0.019132 -0.019103 -0.007458 0.027637 2C 1dxz 0.017661 -0.006484 -0.004963 0.002075 -0.002602 0.034468 2C 1dyz -0.026865 -0.030132 -0.064527 -0.029073 0.002704 0.051360 2C 1dx2y2 -0.013890 -0.005468 0.030789 -0.007480 -0.000689 -0.046356 2C 1dxy -0.025558 -0.007705 -0.033338 -0.016020 -0.016423 -0.003413 2C 2dz2 0.016466 -0.048540 -0.118374 -0.025208 -0.124405 0.165334 2C 2dxz -0.070931 -0.064676 0.156028 -0.041536 0.117086 0.004484 2C 2dyz -0.032903 -0.051108 -0.464702 -0.059054 0.009867 0.371940 2C 2dx2y2 0.005556 0.029271 -0.178413 0.001903 0.031765 0.180427 2C 2dxy -0.092775 -0.051674 -0.208294 -0.095306 0.073711 0.203359 2C 1f0 0.003649 -0.029687 -0.047643 -0.009497 -0.002971 0.099743 2C 1f+1 0.024162 0.057734 0.095426 0.036140 -0.086728 -0.130407 2C 1f-1 -0.005422 -0.027350 -0.225521 -0.028762 0.004013 0.199257 2C 1f+2 -0.025478 -0.016259 0.027121 -0.017505 0.033931 -0.007836 2C 1f-2 -0.045450 -0.021635 0.011956 -0.033283 0.034087 0.005165 2C 1f+3 -0.016297 -0.015482 0.008059 -0.013389 0.023771 0.026095 2C 1f-3 0.002742 0.020216 0.080628 0.004625 -0.046510 -0.126192 3C 1s 0.002778 -0.004685 0.010353 -0.008192 -0.011065 0.010076 3C 2s 0.004549 -0.011217 0.031371 -0.017633 -0.028463 0.033249 3C 3s -0.026043 0.177244 -0.619529 0.200561 0.397890 -0.814147 3C 4s 0.274989 -0.726271 1.446012 -0.614168 -0.868416 2.331104 3C 5s 1.097745 -0.995358 0.130954 -2.002269 -1.212847 0.340772 3C 1pz -0.002000 0.011117 -0.056544 0.007118 0.007529 -0.074138 3C 1px 0.004563 -0.001135 0.015757 -0.014233 0.021589 0.006183 3C 1py 0.007869 -0.014936 0.091025 -0.019191 -0.023356 0.097801 3C 2pz 0.099574 -0.391331 0.583966 -0.361292 -0.554310 1.152641 3C 2px 0.369259 -0.550337 1.055598 -0.791542 -0.850705 1.381597 3C 2py -0.251915 0.673838 -1.129093 0.699081 1.043116 -1.580022 3C 3pz 0.128876 -0.104442 -0.128596 -0.183088 -0.046915 -0.095027 3C 3px -0.068431 0.076553 0.193908 -0.022211 -0.158343 0.239635 3C 3py -0.135684 0.069361 0.150609 0.134198 0.017263 0.073240 3C 1dz2 -0.000675 -0.009967 0.005864 -0.012753 -0.029638 0.022654 3C 1dxz 0.012823 -0.039679 0.041748 -0.032414 -0.053175 0.064979 3C 1dyz -0.063360 0.111091 -0.136729 0.148580 0.154878 -0.202894 3C 1dx2y2 -0.006084 0.027818 -0.049732 0.038106 0.064798 -0.079843 3C 1dxy -0.006040 0.010480 -0.014726 0.005720 -0.004138 -0.045156 3C 2dz2 -0.039589 0.019654 -0.120534 0.043597 0.080561 -0.024268 3C 2dxz 0.054322 -0.118031 0.023738 -0.099228 -0.229921 0.172260 3C 2dyz -0.129821 0.307616 -0.667621 0.365802 0.438951 -0.893339 3C 2dx2y2 0.016568 0.051868 -0.029546 -0.012784 0.011374 -0.076466 3C 2dxy -0.048084 0.093205 -0.082419 0.087877 0.192480 -0.194859 3C 1f0 -0.017007 0.034181 -0.069202 0.019604 0.064115 -0.069493 3C 1f+1 -0.009703 0.019321 -0.031027 0.010718 0.055061 0.003243 3C 1f-1 -0.023372 0.087524 -0.142919 0.068847 0.148685 -0.216351 3C 1f+2 0.023568 0.032115 -0.153244 -0.015887 0.070139 -0.177076 3C 1f-2 0.048214 -0.081201 0.086022 -0.120019 -0.134900 0.053648 3C 1f+3 0.039378 -0.049721 0.045417 -0.084898 -0.054203 0.078248 3C 1f-3 0.012276 0.009660 -0.071230 0.001725 0.004212 -0.044035 4C 1s 0.000478 -0.000705 -0.032541 -0.004285 0.003569 0.030366 4C 2s 0.001719 -0.000680 -0.070401 -0.009146 0.008778 0.064984 4C 3s -0.000341 -0.047265 -1.104169 -0.088437 0.087917 1.188217 4C 4s 0.021032 0.314134 7.715167 0.702854 -0.753349 -7.996628 4C 5s 0.253857 0.194760 0.211351 0.203674 -0.296488 -0.401803 4C 1pz 0.008260 0.017382 0.048074 0.020661 -0.012455 -0.034761 4C 1px 0.035110 0.032218 0.008453 0.014671 -0.008764 -0.005711 4C 1py 0.019344 0.025273 0.013704 0.020491 -0.009378 -0.019681 4C 2pz -2.156855 -2.075410 1.577630 -1.561470 1.475699 -1.157305 4C 2px 5.946807 5.489535 -1.406727 4.610362 -5.480780 -0.469275 4C 2py 1.162068 1.000041 0.448517 0.941273 -1.389760 -0.818867 4C 3pz -0.529275 -0.207015 0.016452 -0.112318 0.370712 0.136736 4C 3px 0.270302 0.131229 0.018504 0.263066 -0.312640 -0.035147 4C 3py -0.202422 -0.071691 0.132832 0.082189 0.020758 0.100386 4C 1dz2 -0.248906 -0.213576 0.018353 -0.178558 0.233396 0.019293 4C 1dxz 0.440882 0.399465 -0.240928 0.319102 -0.318968 0.136544 4C 1dyz 0.019529 0.023296 0.213141 0.033357 -0.020422 -0.183051 4C 1dx2y2 0.001308 0.012775 0.258892 0.040741 -0.044592 -0.303993 4C 1dxy 0.310765 0.289264 0.152085 0.254889 -0.279165 -0.233497 4C 2dz2 -0.943314 -0.945791 0.032528 -0.809041 0.950136 0.400516 4C 2dxz 1.722384 1.661245 -1.278989 1.239101 -1.456664 0.776125 4C 2dyz 0.058198 0.118229 0.190045 0.095861 0.014874 -0.298690 4C 2dx2y2 -0.000145 0.016016 1.226753 0.152470 -0.247852 -1.153078 4C 2dxy 1.218926 1.204052 0.319884 1.000889 -1.204106 -0.714193 4C 1f0 0.005587 0.039528 -0.129459 -0.007897 -0.021088 0.056629 4C 1f+1 0.110850 0.073736 -0.270148 0.045661 -0.029747 0.261735 4C 1f-1 -0.203445 -0.196253 -0.082231 -0.163329 0.155796 0.128002 4C 1f+2 -0.293997 -0.279096 0.264437 -0.188508 0.283338 -0.193079 4C 1f-2 0.244515 0.182345 -0.093088 0.162055 -0.194730 0.070492 4C 1f+3 -0.237563 -0.256882 0.075588 -0.202500 0.248485 0.021372 4C 1f-3 -0.318845 -0.329412 -0.055772 -0.288556 0.313515 0.227055 5C 1s 0.001464 -0.004723 0.026433 -0.008169 -0.012588 0.028197 5C 2s 0.001430 -0.006699 0.053137 -0.013796 -0.022562 0.052957 5C 3s 0.141810 -0.307740 1.106057 -0.506392 -0.643050 1.458018 5C 4s -0.802392 1.850302 -7.208678 2.972937 4.083214 -9.046429 5C 5s -0.327682 0.349405 -0.155998 0.765756 0.618929 -0.351564 5C 1pz -0.011013 0.024672 -0.047423 0.037101 0.042264 -0.043730 5C 1px -0.026306 0.046717 -0.028663 0.028285 0.030882 -0.038852 5C 1py 0.018036 -0.035224 0.047142 -0.046133 -0.049371 0.069154 5C 2pz 1.576493 -1.894474 -1.208480 -1.908153 -1.741299 -1.053821 5C 2px -4.244094 4.451774 2.425397 5.397636 4.584775 2.584517 5C 2py -0.997311 1.327291 1.032230 1.158793 1.093209 0.620936 5C 3pz 0.361427 -0.191248 -0.123608 -0.575548 -0.330923 -0.061237 5C 3px -0.034942 -0.017686 0.056999 0.047997 0.213887 0.026461 5C 3py -0.396481 0.244152 0.228613 0.691993 0.343982 -0.005407 5C 1dz2 0.150931 -0.176794 0.108379 -0.227679 -0.219794 0.099207 5C 1dxz -0.181744 0.204447 0.195789 0.185972 0.154307 0.185116 5C 1dyz -0.129479 0.101700 0.296779 0.107658 0.023079 0.366616 5C 1dx2y2 -0.216163 0.239848 -0.097573 0.338052 0.281706 -0.136672 5C 1dxy 0.282440 -0.328710 -0.095501 -0.344569 -0.312515 -0.088766 5C 2dz2 0.544906 -0.687247 0.146471 -0.861301 -0.825355 0.327022 5C 2dxz -0.713325 0.819937 0.960535 0.844619 0.599067 0.984579 5C 2dyz -0.447773 0.369717 1.122395 0.315231 0.138478 1.358478 5C 2dx2y2 -0.771086 0.902279 -0.354133 1.128954 1.153083 -0.244099 5C 2dxy 1.131318 -1.299151 -0.862789 -1.400863 -1.190222 -0.734143 5C 1f0 -0.175506 0.230226 0.112735 0.207637 0.240036 0.059119 5C 1f+1 0.165249 -0.188123 0.092829 -0.245781 -0.245198 0.084825 5C 1f-1 -0.147151 0.151053 0.067495 0.179078 0.135723 0.085652 5C 1f+2 0.006705 -0.027477 -0.071416 -0.003556 -0.052585 -0.101790 5C 1f-2 0.269942 -0.250892 -0.449229 -0.262224 -0.157465 -0.524742 5C 1f+3 0.173538 -0.270365 0.157012 -0.338761 -0.362935 0.264984 5C 1f-3 -0.047067 0.014248 -0.066238 0.074699 0.014095 -0.132392 6C 1s 0.001482 0.004704 -0.026451 -0.008225 0.012548 -0.025379 6C 2s 0.001461 0.006672 -0.053176 -0.013889 0.022496 -0.047051 6C 3s 0.142792 0.306425 -1.106161 -0.509463 0.640378 -1.345849 6C 4s -0.808380 -1.842674 7.210241 2.992215 -4.067764 8.322000 6C 5s -0.328029 -0.346657 0.155236 0.769479 -0.615078 0.340420 6C 1pz 0.011073 0.024551 -0.047461 -0.037341 0.042086 -0.040437 6C 1px 0.026446 0.046580 -0.028678 -0.028526 0.030771 -0.036391 6C 1py -0.018137 -0.035065 0.047186 0.046433 -0.049161 0.065127 6C 2pz -1.579916 -1.884686 -1.208565 1.922255 -1.733897 -0.917631 6C 2px 4.251683 4.425573 2.426048 -5.433053 4.563218 2.442528 6C 2py 0.999860 1.321075 1.032183 -1.168129 1.088866 0.488889 6C 3pz -0.361542 -0.189034 -0.123824 0.577722 -0.328367 -0.084019 6C 3px 0.034382 -0.017991 0.056837 -0.049030 0.213767 0.018038 6C 3py 0.396768 0.241684 0.228897 -0.694407 0.340839 0.027500 6C 1dz2 0.151320 0.175827 -0.108424 -0.229127 0.218818 -0.084536 6C 1dxz -0.182102 -0.203393 -0.195810 0.187361 -0.153639 -0.165457 6C 1dyz -0.129596 -0.100992 -0.296953 0.108248 -0.022714 -0.337985 6C 1dx2y2 -0.216704 -0.238439 0.097597 0.339961 -0.280242 0.117797 6C 1dxy 0.283094 0.326997 0.095481 -0.346990 0.311180 0.080548 6C 2dz2 0.546318 0.683635 -0.146597 -0.866945 0.821693 -0.292682 6C 2dxz -0.714742 -0.815503 -0.960885 0.850299 -0.595814 -0.884264 6C 2dyz -0.448058 -0.367351 -1.122568 0.317659 -0.137711 -1.266077 6C 2dx2y2 -0.772844 -0.897361 0.354394 1.136661 -1.148374 0.181450 6C 2dxy 1.133670 1.292148 0.863118 -1.410518 1.184619 0.657091 6C 1f0 0.175919 0.229168 0.112722 -0.209466 0.239242 0.049596 6C 1f+1 -0.165616 -0.187050 0.092857 0.247389 -0.244137 0.071359 6C 1f-1 0.147433 0.150141 0.067507 -0.180166 0.135015 0.078336 6C 1f+2 -0.006673 -0.027459 -0.071451 0.003949 -0.052588 -0.096627 6C 1f-2 -0.270296 -0.249351 -0.449403 0.263961 -0.156549 -0.483860 6C 1f+3 -0.174109 -0.269098 0.157150 0.341096 -0.361436 0.241510 6C 1f-3 0.047143 0.013941 -0.066238 -0.074725 0.013738 -0.119434 7C 1s 0.000480 0.000693 0.032475 -0.004276 -0.003571 -0.027040 7C 2s 0.001720 0.000652 0.070253 -0.009121 -0.008779 -0.057537 7C 3s -0.000167 0.046937 1.101287 -0.088332 -0.087600 -1.067689 7C 4s 0.019869 -0.312008 -7.696572 0.701451 0.751934 7.185470 7C 5s 0.253012 -0.194992 -0.209563 0.202627 0.297413 0.371730 7C 1pz -0.008176 0.017365 0.048030 -0.020650 -0.012578 -0.031701 7C 1px -0.034986 0.032306 0.008428 -0.014705 -0.008884 -0.005133 7C 1py -0.019236 0.025295 0.013686 -0.020507 -0.009519 -0.018916 7C 2pz 2.147140 -2.079426 1.574104 1.558192 1.488327 -0.932887 7C 2px -5.920299 5.499012 -1.411343 -4.594165 -5.512274 -0.535632 7C 2py -1.157046 1.001612 0.444596 -0.936480 -1.395085 -0.712952 7C 3pz 0.528181 -0.208210 0.017932 0.110868 0.371594 0.131807 7C 3px -0.269627 0.131612 0.018218 -0.261735 -0.314347 -0.029424 7C 3py 0.202083 -0.072356 0.133509 -0.082197 0.020395 0.102185 7C 1dz2 -0.247855 0.213972 -0.018756 -0.177841 -0.234566 -0.014909 7C 1dxz 0.439025 -0.400237 0.240727 0.318291 0.321336 -0.109662 7C 1dyz 0.019463 -0.023302 -0.212834 0.033358 0.020543 0.166350 7C 1dx2y2 0.001237 -0.012654 -0.258072 0.040595 0.044561 0.269099 7C 1dxy 0.309420 -0.289720 -0.151335 0.254148 0.280745 0.213423 7C 2dz2 -0.938855 0.947127 -0.034105 -0.806246 -0.955248 -0.372780 7C 2dxz 1.714439 -1.664326 1.277918 1.235082 1.466050 -0.650453 7C 2dyz 0.057705 -0.118194 -0.189617 0.096246 -0.014313 0.286037 7C 2dx2y2 -0.000239 -0.015563 -1.223590 0.151543 0.247705 1.010811 7C 2dxy 1.213172 -1.205798 -0.317483 0.997456 1.210436 0.660616 7C 1f0 -0.005363 0.039588 -0.129202 0.007968 -0.021129 0.044526 7C 1f+1 -0.110524 0.074032 -0.269520 -0.045618 -0.030321 0.228856 7C 1f-1 0.202549 -0.196571 -0.081976 0.162985 0.156900 0.121819 7C 1f+2 0.292598 -0.279683 0.264092 0.187615 0.284845 -0.164671 7C 1f-2 -0.243649 0.182772 -0.093194 -0.161456 -0.195890 0.063404 7C 1f+3 0.236304 -0.257254 0.075693 0.201786 0.249883 0.026970 7C 1f-3 0.317294 -0.329814 -0.055030 0.287683 0.315286 0.209669 8C 1s 0.002787 0.004661 -0.010355 -0.008252 0.011025 -0.009055 8C 2s 0.004572 0.011172 -0.031379 -0.017781 0.028375 -0.030429 8C 3s -0.026587 -0.176820 0.619703 0.202512 -0.396816 0.762460 8C 4s 0.277473 0.724084 -1.446340 -0.619039 0.865377 -2.232907 8C 5s 1.099862 0.987867 -0.130261 -2.010588 1.203640 -0.266220 8C 1pz 0.002071 0.011102 -0.056562 -0.007137 0.007491 -0.069903 8C 1px -0.004604 -0.001082 0.015778 0.014113 0.021655 0.005956 8C 1py -0.007953 -0.014877 0.091052 0.019278 -0.023262 0.090971 8C 2pz -0.100725 -0.390267 0.584132 0.364488 -0.552480 1.113985 8C 2px -0.370823 -0.547540 1.055947 0.796299 -0.846996 1.295073 8C 2py 0.253679 0.671591 -1.129397 -0.705026 1.039661 -1.507434 8C 3pz -0.129078 -0.103651 -0.128695 0.183641 -0.046115 -0.092347 8C 3px 0.068820 0.076244 0.194060 0.022679 -0.158147 0.207130 8C 3py 0.135833 0.068661 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1.519313 -0.825397 10.497725-11.039910 2C 5s -0.058912 1.786837 -0.767221 1.628391 -3.605796 0.801577 2C 1pz -0.072068 -0.055482 -0.034158 -0.004255 -0.251313 0.277187 2C 1px -0.011271 -0.025731 0.000502 -0.002074 0.051458 -0.059200 2C 1py -0.071784 -0.061561 0.003838 -0.011174 -0.045258 0.061360 2C 2pz 0.141501 -0.291389 1.010178 -0.636057 6.740342 -7.078545 2C 2px 0.274973 0.207185 0.151483 -0.080595 1.456046 -1.691924 2C 2py 0.403654 0.108357 0.622593 -0.358024 4.357408 -4.663952 2C 3pz -0.145268 0.159642 -0.079311 0.386634 -0.301845 -0.248859 2C 3px 0.296913 0.194705 0.053490 0.038773 0.104723 -0.195096 2C 3py 0.180409 0.221634 -0.042446 0.197805 -0.021199 -0.277198 2C 1dz2 -0.005581 -0.047981 0.059310 -0.037776 0.403250 -0.413476 2C 1dxz 0.018194 0.010475 0.010857 -0.015434 0.043364 -0.027346 2C 1dyz 0.015801 -0.043807 0.081589 -0.040068 0.503467 -0.519306 2C 1dx2y2 -0.036306 -0.013885 -0.012627 0.014592 -0.108053 0.123736 2C 1dxy 0.012020 0.000303 -0.002693 -0.001132 0.067525 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-0.687030 4.761392 -3.531816 -0.022065 -2.777460 3C 5s 0.700358 -1.916639 0.037845 -3.200215 -0.707911 4.178513 3C 1pz -0.035773 0.036046 -0.048067 0.032157 -0.011020 0.029878 3C 1px 0.001657 0.014283 0.130821 -0.161279 -0.047358 0.068547 3C 1py 0.058945 -0.063240 0.050330 -0.037280 0.001556 -0.029559 3C 2pz 0.301846 -0.255443 2.792930 -2.416388 -0.197985 -1.013366 3C 2px 0.741338 -0.865012 2.457543 -2.724647 -0.481463 -0.041556 3C 2py -0.599062 0.593258 -4.066725 3.802227 0.482582 1.037714 3C 3pz -0.018702 -0.052360 0.115855 -0.416634 -0.053250 0.474903 3C 3px 0.292420 -0.301066 -0.446272 0.364313 0.138868 0.035814 3C 3py -0.001010 0.044753 -0.028232 0.310420 0.044474 -0.463641 3C 1dz2 0.011139 -0.003499 0.047474 -0.058952 -0.019351 0.017386 3C 1dxz 0.030440 -0.020277 0.137789 -0.125572 -0.004248 -0.058145 3C 1dyz -0.088794 0.056509 -0.617603 0.675541 0.127363 -0.047870 3C 1dx2y2 -0.032660 0.015345 -0.245661 0.255120 0.042782 0.007207 3C 1dxy -0.012733 0.002505 -0.053267 0.010436 -0.012937 0.092498 3C 2dz2 -0.093921 0.112952 0.179887 -0.157953 0.009414 -0.021699 3C 2dxz -0.021910 0.098025 0.838694 -0.722929 -0.069228 -0.215055 3C 2dyz -0.469861 0.472026 -1.553536 1.586478 0.228521 0.250241 3C 2dx2y2 0.074154 -0.172348 -0.915988 0.755439 0.116715 0.244857 3C 2dxy -0.013380 -0.064119 -0.676925 0.487310 0.035450 0.322410 3C 1f0 -0.039206 0.000223 -0.060060 -0.015191 -0.009881 0.110381 3C 1f+1 -0.025354 0.036014 0.222858 -0.244611 -0.048393 0.032764 3C 1f-1 -0.126715 0.106114 -0.118490 0.126015 0.004166 0.030484 3C 1f+2 -0.114784 0.087943 0.058012 -0.138100 -0.066602 0.158735 3C 1f-2 0.090865 -0.143064 0.005626 -0.194386 -0.084293 0.268389 3C 1f+3 0.012732 0.027647 0.504139 -0.530231 -0.092646 0.027794 3C 1f-3 -0.044212 0.045034 -0.026232 0.048842 0.018683 -0.025647 4C 1s 0.028958 0.020300 -0.001245 0.001034 0.006958 -0.010395 4C 2s 0.064987 0.047134 -0.007195 0.004843 -0.016159 0.009920 4C 3s 1.039724 1.069747 0.131320 -0.089778 1.770767 -2.387915 4C 4s -7.005624 -6.687020 -0.566071 0.311988 -9.069367 12.208478 4C 5s -0.245148 -1.109639 0.382545 0.088130 1.203420 -0.786169 4C 1pz -0.026690 0.020851 -0.050751 0.045150 -0.321886 0.325259 4C 1px -0.005190 0.004418 -0.009104 0.011091 -0.055562 0.056107 4C 1py -0.006303 0.017491 -0.021615 0.026468 -0.203044 0.206561 4C 2pz -1.984316 -2.336333 1.313771 -0.689298 7.257668 -6.579306 4C 2px 0.625820 -0.798747 0.258258 -0.481666 1.267325 -1.474979 4C 2py -0.923984 -1.662945 0.806898 -0.574523 4.576323 -4.286196 4C 3pz 0.027735 0.859692 -0.140115 1.374957 -0.529157 -1.582599 4C 3px -0.052577 -0.000856 -0.090983 0.212237 0.075379 -0.368689 4C 3py -0.028349 0.459989 -0.084210 0.886327 -0.264536 -1.150919 4C 1dz2 0.038807 0.150246 -0.067210 0.026456 -0.265769 0.206457 4C 1dxz 0.238171 0.170886 -0.036326 -0.002961 -0.128234 0.032320 4C 1dyz -0.144278 -0.053742 -0.043689 -0.013225 -0.346806 0.349889 4C 1dx2y2 -0.303358 -0.322477 0.048965 -0.029886 0.122996 0.001809 4C 1dxy -0.172156 -0.214550 0.016305 -0.035017 -0.041607 0.102170 4C 2dz2 0.234529 0.476689 -0.291883 0.272040 -1.868523 1.956882 4C 2dxz 1.107976 0.733888 -0.206398 0.032700 -0.909446 0.616124 4C 2dyz -0.099964 -0.058343 -0.346863 0.299370 -2.439529 2.671839 4C 2dx2y2 -1.242976 -1.190812 0.300162 -0.161272 1.038064 -0.743880 4C 2dxy -0.455021 -0.658544 0.033946 -0.040379 -0.322383 0.466490 4C 1f0 0.107977 0.082351 0.003947 -0.010893 0.113617 -0.172294 4C 1f+1 0.287464 0.231615 -0.009793 -0.008771 0.132951 -0.259870 4C 1f-1 0.051131 -0.018961 0.100077 -0.047382 0.718901 -0.736356 4C 1f+2 -0.249964 -0.146109 -0.003838 0.039033 -0.264402 0.394502 4C 1f-2 0.061376 -0.034137 0.053179 -0.032036 0.265351 -0.270169 4C 1f+3 -0.051753 -0.025092 0.020005 0.008073 0.122979 -0.089926 4C 1f-3 0.147811 0.208821 -0.018907 0.017206 0.010992 -0.091612 5C 1s 0.024932 -0.023545 -0.010549 0.005687 0.001824 -0.002845 5C 2s 0.052557 -0.049024 -0.047762 0.037097 0.007924 -0.003510 5C 3s 0.981349 -1.440888 0.764687 -1.118358 -0.122111 -0.139331 5C 4s -6.347536 8.578869 -2.925268 4.873427 0.458806 0.888414 5C 5s -0.099150 1.115208 0.342337 0.483439 0.237780 -0.602055 5C 1pz -0.028492 0.011360 -0.156476 0.141791 0.019275 0.056326 5C 1px -0.020964 0.011888 -0.113700 0.113119 0.014985 0.028245 5C 1py 0.033948 -0.010902 0.200057 -0.183884 -0.031086 -0.063250 5C 2pz -1.223997 1.737613 3.347355 -2.282048 -0.404425 -1.284085 5C 2px 1.178133 -0.484654 3.541108 -3.474199 -0.035209 -0.401398 5C 2py 1.212268 -1.966649 -4.611887 3.373167 0.479861 1.546528 5C 3pz 0.221588 -0.468687 -0.174133 -0.821480 -0.018895 1.478755 5C 3px 0.079145 -0.175683 0.270406 -0.868079 -0.138875 0.922157 5C 3py -0.314624 0.655697 0.169171 1.228520 -0.009116 -2.038179 5C 1dz2 0.133404 -0.188202 -0.110022 0.042090 -0.017111 0.042100 5C 1dxz 0.175065 -0.235667 -0.113158 0.014015 0.010426 0.061915 5C 1dyz 0.248424 -0.205501 0.101924 -0.112452 0.028664 -0.049828 5C 1dx2y2 -0.171777 0.295238 0.265218 -0.141925 -0.011925 -0.065703 5C 1dxy -0.072187 0.098614 0.079550 -0.026172 -0.026496 -0.034276 5C 2dz2 0.308218 -0.497005 -0.534680 0.402048 0.066298 -0.054690 5C 2dxz 0.888015 -0.982863 -1.103882 0.684558 0.184151 0.361535 5C 2dyz 0.796801 -0.990398 1.528562 -1.695283 -0.187983 -0.333277 5C 2dx2y2 -0.579301 0.829939 1.783888 -1.473395 -0.101930 -0.221898 5C 2dxy -0.680685 0.630550 0.893643 -0.532392 -0.146902 -0.475951 5C 1f0 0.086479 -0.134309 -0.210185 0.122490 0.018294 0.093539 5C 1f+1 0.122953 -0.180832 -0.056384 -0.012989 -0.031571 -0.000523 5C 1f-1 0.063887 -0.079008 -0.116544 0.053763 0.007277 0.081698 5C 1f+2 -0.042739 0.013227 -0.259100 0.231539 0.030921 0.082154 5C 1f-2 -0.355121 0.342437 -0.377624 0.479716 0.036115 0.021667 5C 1f+3 0.207081 -0.235230 0.145864 -0.228729 -0.043184 -0.026545 5C 1f-3 -0.115353 0.175434 0.058129 0.009682 -0.013199 0.015033 6C 1s 0.027785 -0.023542 0.010548 0.005694 -0.001824 -0.002846 6C 2s 0.057873 -0.049022 0.047743 0.037130 -0.007920 -0.003514 6C 3s 1.131180 -1.440452 -0.763808 -1.118956 0.121494 -0.139400 6C 4s -7.274925 8.576553 2.921181 4.875832 -0.455777 0.888891 6C 5s -0.135916 1.115192 -0.342534 0.483250 -0.236880 -0.602481 6C 1pz 0.032981 -0.011366 -0.156368 -0.141906 0.019296 -0.056334 6C 1px 0.024989 -0.011871 -0.113616 -0.113202 0.014985 -0.028248 6C 1py -0.041147 0.010878 0.199915 0.184029 -0.031101 0.063252 6C 2pz 1.329125 -1.737328 3.345766 2.284503 -0.405263 1.284380 6C 2px -1.448919 0.482912 3.538365 3.476486 -0.034768 0.401749 6C 2py -1.270609 1.966895 -4.609468 -3.376470 0.480726 -1.546940 6C 3pz -0.213729 0.468745 -0.174519 0.821373 -0.016586 -1.478810 6C 3px -0.081562 0.175625 0.269904 0.868246 -0.137429 -0.922349 6C 3py 0.313569 -0.655561 0.169800 -1.228381 -0.012290 2.038233 6C 1dz2 0.143070 -0.188254 0.109995 0.042152 0.017026 0.042133 6C 1dxz 0.193790 -0.235630 0.113163 0.014096 -0.010525 0.061934 6C 1dyz 0.286128 -0.205364 -0.101807 -0.112524 -0.028714 -0.049898 6C 1dx2y2 -0.185239 0.295245 -0.265122 -0.142102 0.012023 -0.065723 6C 1dxy -0.081329 0.098545 -0.079544 -0.026242 0.026527 -0.034274 6C 2dz2 0.341086 -0.496962 0.534421 0.402397 -0.066271 -0.054745 6C 2dxz 0.987788 -0.982576 1.103467 0.685368 -0.184450 0.361558 6C 2dyz 0.937361 -0.989894 -1.527251 -1.696386 0.187612 -0.333342 6C 2dx2y2 -0.601056 0.830338 -1.782862 -1.474583 0.101962 -0.222019 6C 2dxy -0.755058 0.630332 -0.893310 -0.533073 0.147234 -0.476043 6C 1f0 -0.092269 0.134316 -0.210100 -0.122644 0.018359 -0.093576 6C 1f+1 -0.131145 0.180896 -0.056394 0.012973 -0.031520 0.000489 6C 1f-1 -0.072694 0.078948 -0.116508 -0.053856 0.007336 -0.081733 6C 1f+2 0.053423 -0.013166 -0.258922 -0.231727 0.030923 -0.082173 6C 1f-2 0.409124 -0.342241 -0.377245 -0.479982 0.035953 -0.021677 6C 1f+3 -0.234097 0.235167 0.145689 0.228854 -0.043096 0.026532 6C 1f-3 0.128856 -0.175361 0.058151 -0.009642 -0.013228 -0.015049 7C 1s 0.032112 0.020375 0.001251 0.001039 -0.006933 -0.010404 7C 2s 0.071716 0.047284 0.007203 0.004850 0.016172 0.009939 7C 3s 1.163607 1.072907 -0.130756 -0.089455 -1.767191 -2.390188 7C 4s -7.839408 -6.707807 0.562976 0.310088 9.050395 12.220128 7C 5s -0.287078 -1.110028 -0.382599 0.088032 -1.202675 -0.787712 7C 1pz 0.030412 -0.020650 -0.050676 -0.045124 -0.321483 -0.325672 7C 1px 0.005801 -0.004373 -0.009088 -0.011085 -0.055491 -0.056178 7C 1py 0.008448 -0.017376 -0.021571 -0.026445 -0.202789 -0.206823 7C 2pz 2.098153 2.336183 1.312857 0.688874 7.250345 6.588379 7C 2px -0.572456 0.800655 0.257754 0.481914 1.265489 1.476663 7C 2py 1.007073 1.663721 0.806197 0.574367 4.571487 4.291960 7C 3pz -0.042191 -0.859747 -0.139370 -1.375005 -0.531944 1.582011 7C 3px 0.056175 0.001012 -0.090871 -0.212311 0.074785 0.368731 7C 3py 0.017676 -0.459858 -0.083727 -0.886348 -0.266456 1.150633 7C 1dz2 0.040642 0.150298 0.067183 0.026466 0.265557 0.206802 7C 1dxz 0.251754 0.171073 0.036364 -0.002966 0.128297 0.032469 7C 1dyz -0.163541 -0.054299 0.043633 -0.013275 0.346312 0.350335 7C 1dx2y2 -0.334721 -0.323102 -0.049005 -0.029920 -0.123148 0.001671 7C 1dxy -0.196610 -0.215163 -0.016331 -0.035069 0.041387 0.102232 7C 2dz2 0.276196 0.477115 0.291513 0.271967 1.866171 1.959225 7C 2dxz 1.186488 0.734958 0.206477 0.032657 0.909078 0.617217 7C 2dyz -0.132242 -0.059682 0.346303 0.299145 2.436087 2.674924 7C 2dx2y2 -1.361656 -1.193231 -0.300200 -0.161386 -1.037677 -0.745170 7C 2dxy -0.530157 -0.660540 -0.034091 -0.040570 0.321529 0.466883 7C 1f0 -0.113659 -0.082574 0.003894 0.010870 0.113348 0.172444 7C 1f+1 -0.314405 -0.232231 -0.009885 0.008722 0.132498 0.260044 7C 1f-1 -0.064908 0.018406 0.099945 0.047303 0.717967 0.737275 7C 1f+2 0.269675 0.146540 -0.003721 -0.038990 -0.263812 -0.394860 7C 1f-2 -0.068736 0.033992 0.053123 0.032030 0.265013 0.270512 7C 1f+3 0.049180 0.024966 0.020009 -0.008096 0.122889 0.090076 7C 1f-3 -0.171581 -0.209351 -0.018942 -0.017250 0.010790 0.091628 8C 1s 0.010146 -0.015057 0.001976 -0.008723 0.003547 0.012892 8C 2s 0.028245 -0.036441 -0.007425 -0.026659 0.007176 0.019068 8C 3s -0.527393 0.522711 0.775985 0.722903 -0.024902 0.382354 8C 4s 1.042906 -0.685695 -4.758438 -3.535257 0.022850 -2.778920 8C 5s 0.732289 -1.916735 -0.036198 -3.200284 0.702173 4.179845 8C 1pz 0.043487 -0.036007 -0.048034 -0.032189 -0.011030 -0.029912 8C 1px -0.002309 -0.014277 0.130715 0.161368 -0.047279 -0.068608 8C 1py -0.069020 0.063216 0.050291 0.037315 0.001578 0.029583 8C 2pz -0.423730 0.254704 2.791066 2.418381 -0.198046 1.013793 8C 2px -0.884485 0.864626 2.455578 2.726423 -0.480633 0.041349 8C 2py 0.764498 -0.592688 -4.063913 -3.805202 0.482254 -1.037987 8C 3pz 0.028674 0.052356 0.115631 0.416712 -0.052546 -0.474984 8C 3px -0.316192 0.301044 -0.446047 -0.364613 0.139020 -0.035647 8C 3py -0.006693 -0.044693 -0.028078 -0.310435 0.043776 0.463697 8C 1dz2 0.013498 -0.003490 -0.047435 -0.058986 0.019330 0.017409 8C 1dxz 0.037211 -0.020250 -0.137700 -0.125681 0.004267 -0.058173 8C 1dyz -0.109967 0.056447 0.617135 0.675986 -0.127161 -0.047951 8C 1dx2y2 -0.041011 0.015319 0.245479 0.255297 -0.042729 0.007189 8C 1dxy -0.017518 0.002461 0.053242 0.010472 0.012872 0.092544 8C 2dz2 -0.095770 0.113077 -0.179776 -0.158063 -0.009405 -0.021734 8C 2dxz -0.003220 0.098167 -0.838178 -0.723545 0.069226 -0.215149 8C 2dyz -0.562544 0.471712 1.552358 1.587602 -0.228241 0.250244 8C 2dx2y2 0.065415 -0.172424 0.915436 0.756095 -0.116754 0.244898 8C 2dxy -0.034216 -0.064235 0.676533 0.487796 -0.035562 0.322552 8C 1f0 0.046358 -0.000220 -0.060046 0.015147 -0.009801 -0.110432 8C 1f+1 0.024773 -0.036058 0.222691 0.244760 -0.048329 -0.032807 8C 1f-1 0.149061 -0.106025 -0.118387 -0.126103 0.004135 -0.030507 8C 1f+2 0.132972 -0.087884 0.057953 0.138139 -0.066484 -0.158856 8C 1f-2 -0.095931 0.143133 0.005527 0.194394 -0.084030 -0.268563 8C 1f+3 -0.021069 -0.027679 0.503782 0.530598 -0.092522 -0.027851 8C 1f-3 0.048602 -0.045051 -0.026192 -0.048857 0.018640 0.025673 9C 1s 0.008708 0.011777 0.002235 0.002119 0.013548 0.009617 9C 2s 0.024965 0.026237 -0.000592 0.001795 -0.005758 -0.014281 9C 3s -0.517527 -0.293538 0.283006 0.138911 2.021795 2.211539 9C 4s 0.764185 -0.200223 -1.517280 -0.824411-10.483470-11.053246 9C 5s -0.057588 1.785655 0.766028 1.628342 3.605773 0.806178 9C 1pz 0.083886 0.055821 -0.034113 0.004288 -0.250916 -0.277495 9C 1px 0.014512 0.025769 0.000496 0.002068 0.051392 0.059253 9C 1py 0.079627 0.061769 0.003851 0.011194 -0.045143 -0.061421 9C 2pz -0.223579 0.287738 1.008849 0.635461 6.731317 7.087066 9C 2px -0.319230 -0.208613 0.151174 0.080396 1.453807 1.693723 9C 2py -0.479123 -0.111455 0.621695 0.357586 4.351314 4.669410 9C 3pz 0.157609 -0.159224 -0.079052 -0.386637 -0.302314 0.248470 9C 3px -0.328106 -0.195346 0.053445 -0.038771 0.104367 0.195272 9C 3py -0.199174 -0.221997 -0.042373 -0.197849 -0.021710 0.277197 9C 1dz2 -0.002477 -0.047800 -0.059236 -0.037741 -0.402740 -0.413979 9C 1dxz 0.021826 0.010548 -0.010838 -0.015433 -0.043323 -0.027418 9C 1dyz 0.021422 -0.043518 -0.081495 -0.040027 -0.502816 -0.519938 9C 1dx2y2 -0.041156 -0.014010 0.012598 0.014578 0.107894 0.123883 9C 1dxy 0.011634 0.000345 0.002705 -0.001117 -0.067419 -0.082117 9C 2dz2 0.034998 -0.099736 -0.245573 -0.152196 -1.627766 -1.737016 9C 2dxz -0.151388 -0.173888 -0.143811 -0.054071 -0.637615 -0.571840 9C 2dyz 0.271770 0.002082 -0.318939 -0.189509 -2.231471 -2.328590 9C 2dx2y2 0.252892 0.297622 0.142372 0.083082 0.862772 0.804373 9C 2dxy 0.180375 0.118505 -0.044932 -0.021260 -0.350017 -0.397823 9C 1f0 -0.058568 -0.022520 0.020826 0.005336 0.129316 0.132621 9C 1f+1 0.118532 0.108953 0.022076 0.021269 0.151207 0.154446 9C 1f-1 -0.146211 0.009259 0.101471 0.040065 0.694462 0.670260 9C 1f+2 -0.007222 -0.062069 -0.056262 -0.025997 -0.339208 -0.324035 9C 1f-2 0.018493 0.027887 0.029291 0.015784 0.175026 0.161618 9C 1f+3 -0.002406 0.003254 0.017175 0.004902 0.042361 0.024602 9C 1f-3 0.093944 0.082761 0.014671 0.009854 0.032158 0.051188 10H 1s -0.010191 0.006613 0.007273 -0.001314 -0.052906 0.075407 10H 2s -0.380016 -0.350429 0.107346 -0.108644 0.157904 -0.000488 10H 3s -0.262873 -0.366668 0.070876 -0.031483 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0.026657 0.104895 0.011708 2C 1f-2 0.018751 0.011778 0.020850 0.011286 0.000156 -0.002109 2C 1f+3 0.012650 0.009343 -0.064506 -0.110185 -0.022567 -0.035616 2C 1f-3 -0.018184 -0.022258 -0.121359 -0.126169 0.019059 -0.037739 3C 1s 0.002276 -0.000140 -0.000891 -0.000758 -0.001435 0.000254 3C 2s 0.004258 -0.000093 -0.001548 -0.001710 -0.003301 0.001211 3C 3s 0.017379 -0.042044 -0.014652 0.034329 0.055777 -0.048188 3C 4s -0.381059 0.271073 0.207905 -0.074466 -0.098394 0.186319 3C 5s 0.036779 -0.289155 -0.197212 -0.269264 -0.054396 0.040965 3C 1pz 0.020887 -0.002937 0.004254 0.001432 0.000461 -0.007312 3C 1px 0.015049 -0.018289 0.037090 0.005919 0.010633 -0.058295 3C 1py 0.005468 -0.007525 0.030506 0.001799 -0.001531 -0.040195 3C 2pz 0.017333 0.076509 0.227357 -0.094002 -0.167532 -0.189480 3C 2px 0.034258 -0.000438 0.249847 -0.006130 -0.080262 -0.307577 3C 2py 0.199787 -0.191982 0.178608 0.094692 0.009840 -0.583942 3C 3pz -0.043341 -0.018034 -0.032306 -0.007853 0.013458 0.036563 3C 3px 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0.006239 0.002621 -0.012759 -0.019359 3C 1f-2 0.031903 -0.011277 -0.025316 -0.010730 0.010937 0.012698 3C 1f+3 -0.029095 0.014941 -0.038280 0.004353 0.008877 0.050310 3C 1f-3 -0.038775 0.025779 -0.060074 0.001789 -0.012707 0.092249 4C 1s -0.000436 0.000885 -0.000792 -0.001156 -0.000141 -0.000483 4C 2s -0.000782 0.002575 -0.001572 -0.002666 -0.001017 -0.000208 4C 3s -0.026038 -0.014462 0.029403 0.034655 0.005757 -0.072073 4C 4s 0.173916 0.005446 -0.114081 -0.178022 -0.062515 0.321525 4C 5s 0.179432 0.062450 0.127512 -0.073693 -0.251210 0.013510 4C 1pz -0.010609 0.011351 -0.016499 -0.010790 0.000512 0.007812 4C 1px 0.009835 0.000918 -0.001242 0.000168 0.012973 0.003588 4C 1py -0.001096 0.010244 -0.016821 -0.034116 -0.021436 0.001015 4C 2pz 0.276686 -0.229643 0.361667 0.351573 0.059117 -0.060700 4C 2px -0.126435 0.114851 -0.049537 -0.030503 -0.053991 -0.108189 4C 2py 0.102995 -0.085305 0.180089 0.217586 0.072813 -0.076277 4C 3pz 0.319964 0.035610 0.012938 0.174830 0.204495 0.020366 4C 3px 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-0.065062 0.032492 5C 3px -0.025689 -0.176192 0.003392 -0.046479 -0.018304 0.012154 5C 3py 0.231317 0.083454 0.032462 0.093584 0.067367 -0.011428 5C 1dz2 -0.004320 0.004572 0.003797 -0.012824 -0.018180 0.003229 5C 1dxz 0.003840 0.001934 -0.023980 -0.006709 -0.001198 0.016904 5C 1dyz -0.001700 -0.012687 0.000523 0.000282 0.000427 -0.004870 5C 1dx2y2 -0.004034 -0.004567 -0.013194 -0.008832 -0.008889 0.015696 5C 1dxy -0.003560 0.001646 -0.005257 0.004849 -0.005179 0.003685 5C 2dz2 -0.007123 -0.015336 -0.009474 0.014517 -0.024774 0.028138 5C 2dxz 0.060389 -0.090737 0.029181 -0.023554 -0.013652 -0.182117 5C 2dyz -0.031929 0.041381 0.035936 -0.057923 -0.018871 0.021319 5C 2dx2y2 -0.037173 0.087183 0.027169 -0.047925 -0.018470 -0.026166 5C 2dxy -0.045526 0.079658 0.076263 0.020603 -0.041265 0.048259 5C 1f0 0.000998 -0.007370 -0.017349 -0.000631 0.004254 -0.010333 5C 1f+1 0.006740 -0.014222 0.011066 0.002316 -0.002366 0.011648 5C 1f-1 0.011229 -0.010666 -0.004961 -0.029860 -0.024351 -0.015836 5C 1f+2 0.023859 -0.013838 0.003535 0.007516 0.028163 -0.009649 5C 1f-2 -0.007412 0.010716 -0.009361 0.022566 -0.013154 0.009599 5C 1f+3 0.006784 -0.013536 0.004121 -0.007865 -0.016142 -0.014164 5C 1f-3 0.013502 -0.009707 -0.005530 -0.007398 0.013315 -0.001733 6C 1s 0.000833 0.000500 -0.000407 0.000226 -0.000278 0.000818 6C 2s 0.001638 0.001280 -0.000479 0.000840 -0.000303 0.002113 6C 3s -0.043522 0.007211 -0.029441 -0.037994 -0.033599 -0.026694 6C 4s 0.148206 -0.082459 0.140324 0.166394 0.210430 0.074890 6C 5s -0.199754 -0.192042 -0.072760 0.056085 0.006139 0.035531 6C 1pz -0.008815 -0.009498 0.000777 0.009572 0.007098 -0.016952 6C 1px 0.011262 -0.002379 0.000357 -0.019323 0.011885 -0.011166 6C 1py 0.006199 0.011429 0.009247 0.003629 0.012500 0.001501 6C 2pz 0.142286 0.204598 0.089239 -0.065565 0.066509 0.176417 6C 2px -0.078746 -0.035473 -0.003782 0.274961 -0.108750 -0.026051 6C 2py -0.161941 -0.233405 -0.112260 -0.010551 -0.121841 -0.161078 6C 3pz 0.190850 -0.059807 -0.015062 0.087924 0.064801 0.032597 6C 3px 0.026955 -0.176002 0.009142 0.045618 0.018097 0.012332 6C 3py -0.231913 0.081798 0.020708 -0.096941 -0.067019 -0.011801 6C 1dz2 -0.004288 -0.004602 -0.005256 -0.012248 -0.018217 -0.003181 6C 1dxz 0.003855 -0.001905 0.022945 -0.009727 -0.000979 -0.016780 6C 1dyz -0.001791 0.012673 -0.000488 0.000342 0.000378 0.004833 6C 1dx2y2 -0.004063 0.004542 0.012048 -0.010434 -0.008659 -0.015570 6C 1dxy -0.003547 -0.001670 0.005876 0.004131 -0.005121 -0.003689 6C 2dz2 -0.007238 0.015295 0.011498 0.013083 -0.024862 -0.027984 6C 2dxz 0.059734 0.091139 -0.032028 -0.019169 -0.013584 0.181498 6C 2dyz -0.031629 -0.041600 -0.042949 -0.053354 -0.020543 -0.021363 6C 2dx2y2 -0.036538 -0.087442 -0.033005 -0.044206 -0.019273 0.026040 6C 2dxy -0.044965 -0.079956 -0.072559 0.029724 -0.042777 -0.048322 6C 1f0 -0.000945 -0.007376 -0.017087 0.002771 -0.004514 -0.010305 6C 1f+1 -0.006634 -0.014268 0.010644 -0.003646 0.002551 0.011610 6C 1f-1 -0.011151 -0.010747 -0.001289 0.030174 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0.011184 34O 1dxy 0.000322 0.002722 -0.005070 -0.000398 -0.005110 0.007284 34O 2dz2 -0.001933 -0.002212 0.007291 -0.006364 0.009733 -0.004576 34O 2dxz 0.015104 0.007124 -0.015289 0.002079 0.004212 0.021771 34O 2dyz -0.001434 0.007048 0.005011 -0.007021 0.002940 -0.002685 34O 2dx2y2 -0.004652 -0.000131 -0.008900 0.014754 -0.007362 -0.002715 34O 2dxy -0.008503 -0.013826 -0.002719 0.001627 0.005729 0.000142 34O 1f0 -0.012230 -0.007367 0.062508 0.088820 0.082213 -0.170799 34O 1f+1 0.016994 0.000455 -0.062437 -0.002908 -0.088113 0.220851 34O 1f-1 0.007919 -0.022094 -0.144770 -0.104266 -0.360658 0.404056 34O 1f+2 -0.007710 -0.015066 0.052100 0.035824 0.038766 -0.136450 34O 1f-2 0.001162 0.000853 -0.011493 -0.039676 -0.007301 0.024826 34O 1f+3 -0.021754 -0.005463 0.041684 0.014466 0.071743 -0.154459 34O 1f-3 0.002399 -0.002285 0.023065 0.029085 0.090787 -0.050362 35O 1s 0.000052 -0.000206 0.000064 0.000052 0.000225 0.000192 35O 2s 0.000236 -0.000607 0.000371 -0.000229 0.000444 0.000728 35O 3s 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0.007216 0.014092 0.001614 35O 1dxy 0.000254 0.002572 0.001432 -0.009803 -0.005618 0.001966 35O 2dz2 0.002407 -0.000520 -0.005362 0.002702 -0.001704 -0.004513 35O 2dxz -0.013334 0.015801 0.011108 -0.007654 0.001900 0.000606 35O 2dyz -0.009501 0.005405 0.007735 -0.000811 0.004035 -0.000595 35O 2dx2y2 -0.004742 0.007367 0.002273 -0.004370 -0.000839 -0.000725 35O 2dxy -0.007232 0.007799 0.001954 -0.008243 0.001250 0.005993 35O 1f0 0.007408 -0.005883 -0.286064 0.078762 -0.404531 -0.049272 35O 1f+1 0.000596 0.024584 0.101861 -0.041324 0.135762 0.028853 35O 1f-1 -0.031889 -0.032039 0.028622 -0.065413 -0.033297 0.031834 35O 1f+2 0.000562 -0.007494 -0.140883 0.059131 -0.182016 -0.017011 35O 1f-2 0.017351 -0.001536 -0.223232 0.099009 -0.263890 -0.059184 35O 1f+3 -0.001379 -0.018870 0.008607 -0.069840 -0.074589 0.013041 35O 1f-3 0.014995 -0.001692 -0.084752 0.066929 -0.065149 -0.036163 606 607 608 609 610 611 5.18095 5.19072 5.20896 5.21214 5.21737 5.22535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000671 0.000484 -0.000962 0.000273 -0.001484 0.000006 0Cr 2s 0.001696 0.001798 -0.002600 0.000113 -0.002337 0.000227 0Cr 3s 0.012747 0.010219 -0.018508 0.004204 -0.025874 0.000548 0Cr 4s -0.028809 -0.026241 0.048691 -0.002079 0.036855 0.002224 0Cr 5s 0.085044 0.135353 -0.248793 -0.082204 0.057088 -0.080842 0Cr 6s 0.008927 0.004805 0.007163 0.020464 0.019008 0.016663 0Cr 1pz -0.002549 -0.004605 -0.004440 0.000296 0.010208 0.001509 0Cr 1px -0.001011 -0.000363 0.000055 0.000806 -0.001447 -0.001100 0Cr 1py -0.000443 -0.002806 -0.000130 -0.003389 0.006136 0.013284 0Cr 2pz 0.009206 0.021742 0.020329 -0.005390 -0.044714 -0.006816 0Cr 2px 0.004233 0.002385 -0.000584 -0.003866 0.007422 0.004719 0Cr 2py 0.001372 0.008767 0.000506 0.013255 -0.028364 -0.059711 0Cr 3pz 0.007203 -0.060251 -0.054244 0.054856 0.084967 0.016850 0Cr 3px -0.006640 -0.007411 0.003733 0.008527 -0.028824 -0.012150 0Cr 3py 0.006195 0.021155 -0.000561 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0.022700 0.040920 0.313554 0Cr 4pz -0.281438 0.269730 0.238028 -0.392724 -0.051148 -0.117080 0Cr 4px -0.015409 -0.124906 0.038910 0.077403 0.101100 0.135280 0Cr 4py -0.150541 -0.255058 0.031174 -0.056228 -0.190566 -0.739798 0Cr 4dz2 -0.008968 -0.013113 -0.003781 0.000917 0.005549 -0.009042 0Cr 4dxz 0.014419 0.000701 -0.003746 0.018322 -0.055315 0.004743 0Cr 4dyz 0.017602 -0.021042 -0.032323 0.003470 0.004045 -0.027663 0Cr 4dx2y2 0.002457 0.042575 0.021967 -0.015834 0.030428 0.000158 0Cr 4dxy 0.010031 0.043141 0.001883 0.004688 0.019770 0.042051 0Cr 1f0 0.001034 0.006116 -0.002477 -0.014507 0.007453 0.004624 0Cr 1f+1 -0.001792 0.009881 0.000259 -0.020691 0.004822 0.000847 0Cr 1f-1 -0.001710 -0.011477 -0.001130 -0.002702 0.030532 0.009883 0Cr 1f+2 -0.000122 0.011491 0.005402 0.007547 -0.009883 -0.005302 0Cr 1f-2 0.001038 -0.012829 -0.001965 -0.000490 0.003095 0.008535 0Cr 1f+3 -0.000030 0.012201 -0.005357 0.001385 0.008855 -0.011067 0Cr 1f-3 -0.000661 -0.014628 -0.000643 -0.013637 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0.279963 0.270578 -0.234262 -0.395474 -0.053595 0.116139 1Cr 4px 0.016826 -0.124876 -0.039705 0.076896 0.100726 -0.132891 1Cr 4py 0.152643 -0.254690 -0.030114 -0.056262 -0.192757 0.738759 1Cr 4dz2 -0.008991 0.013057 -0.003794 -0.001007 -0.005236 -0.009110 1Cr 4dxz 0.014456 -0.000623 -0.003432 -0.018374 0.055199 0.005009 1Cr 4dyz 0.017429 0.021066 -0.032349 -0.003940 -0.003489 -0.027416 1Cr 4dx2y2 0.002648 -0.042547 0.021808 0.016090 -0.030576 0.000188 1Cr 4dxy 0.010264 -0.043141 0.001988 -0.004661 -0.019860 0.042154 1Cr 1f0 -0.001084 0.006108 0.002623 -0.014487 0.007488 -0.004549 1Cr 1f+1 0.001760 0.009888 -0.000052 -0.020683 0.004830 -0.000767 1Cr 1f-1 0.001777 -0.011473 0.001230 -0.002698 0.030616 -0.009665 1Cr 1f+2 0.000047 0.011484 -0.005527 0.007489 -0.009946 0.005168 1Cr 1f-2 -0.000976 -0.012841 0.002005 -0.000460 0.003054 -0.008479 1Cr 1f+3 -0.000072 0.012217 0.005325 0.001453 0.008817 0.011124 1Cr 1f-3 0.000763 -0.014630 0.000832 -0.013641 -0.006330 -0.012312 2C 1s 0.005142 -0.013420 -0.009321 -0.003393 0.024571 -0.003146 2C 2s 0.009201 -0.024140 -0.017147 -0.004100 0.045529 -0.005480 2C 3s 0.005407 0.039298 0.015377 -0.164282 -0.148711 -0.007625 2C 4s -0.441621 0.844920 0.703384 1.165389 -1.564370 0.301516 2C 5s 0.686638 -1.971399 -1.172324 -0.658306 3.598578 -0.285438 2C 1pz 0.043377 -0.123749 -0.098987 0.000228 0.090069 -0.019679 2C 1px 0.004658 0.011958 0.007121 0.002493 -0.059871 0.022216 2C 1py -0.032151 0.130900 0.079769 -0.012590 -0.011548 0.000716 2C 2pz 0.311039 -1.041140 -0.703986 0.772132 0.848314 -0.152490 2C 2px 0.033259 -0.106821 -0.094766 0.196017 -0.482511 0.331591 2C 2py -0.293005 0.778217 0.501902 0.300105 0.055799 0.149082 2C 3pz 0.021104 -0.111686 -0.012677 -0.120579 0.369962 -0.022775 2C 3px -0.041278 0.027702 -0.008499 0.062727 -0.078686 0.059630 2C 3py 0.051052 -0.232373 -0.126293 0.024213 0.146583 0.007336 2C 1dz2 0.006372 0.009121 -0.001221 0.035168 -0.006098 0.018015 2C 1dxz 0.011422 -0.047581 -0.036975 0.007100 0.189855 -0.066266 2C 1dyz -0.020576 0.073777 0.034166 0.026933 0.059271 0.006232 2C 1dx2y2 -0.114938 0.371158 0.260795 -0.041870 -0.189544 0.024576 2C 1dxy 0.028415 -0.086192 -0.053813 0.016560 -0.020639 0.007189 2C 2dz2 0.048588 -0.088319 -0.030086 0.164413 0.092219 -0.041476 2C 2dxz -0.019078 -0.108856 -0.116994 0.076738 0.216219 -0.009336 2C 2dyz -0.049236 0.104261 0.065157 0.171973 0.157562 0.035727 2C 2dx2y2 -0.205965 0.609884 0.442456 -0.120181 -0.343631 0.076457 2C 2dxy 0.041613 -0.159774 -0.128074 0.069537 -0.090148 0.096076 2C 1f0 -0.057362 0.209832 0.155754 0.003262 -0.141727 0.008246 2C 1f+1 -0.046122 0.121851 0.108375 0.012240 -0.183960 0.034584 2C 1f-1 0.018431 -0.068212 -0.051551 0.059042 -0.015611 0.020731 2C 1f+2 0.082245 -0.208394 -0.150111 -0.023163 0.270291 -0.031122 2C 1f-2 -0.022044 0.002250 0.001512 0.022544 -0.012260 -0.005649 2C 1f+3 -0.044459 0.098517 0.055785 -0.004756 0.049233 -0.022795 2C 1f-3 0.004172 0.037477 0.024218 -0.026121 0.115837 -0.011286 3C 1s -0.002762 0.004088 -0.005736 0.006199 0.001942 -0.003263 3C 2s -0.005938 0.006098 -0.011858 0.013285 0.002617 -0.005953 3C 3s 0.045176 0.141359 0.088327 -0.184467 0.076303 -0.014673 3C 4s 0.139998 -1.192871 0.316659 0.128223 -0.598675 0.380843 3C 5s -0.033714 0.498566 -0.608473 0.641513 0.333408 -0.412040 3C 1pz -0.002216 0.010713 -0.011819 0.004105 -0.001540 -0.024804 3C 1px 0.073764 -0.017663 0.075932 -0.081014 -0.006603 -0.000209 3C 1py 0.053369 -0.021762 0.056424 -0.039945 -0.013296 0.010280 3C 2pz 0.246758 -0.518493 -0.032777 0.277529 -0.236454 0.075407 3C 2px 0.378730 -0.370495 0.285829 -0.167528 -0.144131 -0.172411 3C 2py 0.511687 0.467228 0.319850 -0.504007 0.299086 -0.101892 3C 3pz -0.004996 0.043749 -0.028019 0.026589 0.034673 0.004790 3C 3px -0.048824 -0.041973 -0.080311 0.102728 -0.001610 -0.082542 3C 3py -0.071601 -0.018416 0.025589 -0.053247 -0.006156 -0.004886 3C 1dz2 0.003790 0.003867 -0.026884 0.024863 0.004355 -0.011723 3C 1dxz -0.164831 0.022989 -0.146432 0.136527 0.007402 0.018938 3C 1dyz -0.041940 0.047016 -0.038927 0.039518 0.022691 0.005458 3C 1dx2y2 -0.028874 0.024426 -0.014996 0.006120 0.015488 0.019349 3C 1dxy -0.048359 0.033300 -0.005527 -0.016222 0.018495 0.017272 3C 2dz2 0.041807 -0.019266 -0.036759 0.056298 0.019853 0.061449 3C 2dxz -0.323543 -0.035390 -0.249490 0.245878 -0.011646 -0.032976 3C 2dyz -0.009301 0.198284 -0.001267 -0.100330 0.088230 -0.061486 3C 2dx2y2 -0.024974 0.100608 -0.025448 -0.021978 0.093179 -0.079779 3C 2dxy -0.197859 0.159337 -0.072149 0.024255 0.087555 0.094428 3C 1f0 -0.067415 0.037102 -0.046781 0.032761 0.028214 0.039630 3C 1f+1 0.042346 -0.013427 -0.000435 0.013290 0.009063 -0.001259 3C 1f-1 0.060716 -0.000794 0.099998 -0.097459 -0.015155 0.002987 3C 1f+2 0.003578 0.030387 -0.023177 0.018852 0.022535 -0.025385 3C 1f-2 -0.037540 0.060243 -0.051982 0.032255 0.023407 -0.043546 3C 1f+3 -0.043712 -0.010269 -0.009561 0.009468 -0.014127 0.024438 3C 1f-3 -0.110566 0.024171 -0.111592 0.096735 0.019409 -0.003985 4C 1s -0.000449 0.002035 0.000739 0.000726 -0.002792 0.000447 4C 2s -0.001181 0.005185 0.002491 -0.001095 -0.008265 0.000675 4C 3s -0.027973 -0.061445 -0.006628 0.264015 0.191159 0.059421 4C 4s 0.124100 0.344061 0.067299 -1.201121 -0.907755 -0.258811 4C 5s -0.348920 0.818706 0.618397 0.160879 -1.531839 0.202133 4C 1pz 0.007191 -0.008669 0.006954 -0.045209 0.002079 -0.000257 4C 1px -0.014190 -0.004077 -0.001358 -0.005751 -0.018869 0.000863 4C 1py -0.021622 0.037311 0.029175 -0.034023 -0.002132 0.003039 4C 2pz -0.050046 0.006073 -0.047965 0.616362 0.037111 -0.195296 4C 2px 0.157517 -0.070921 -0.079543 0.147781 -0.240300 0.625570 4C 2py 0.077535 -0.117955 -0.100820 0.434983 -0.114061 0.128170 4C 3pz 0.036496 -0.526894 -0.183342 -0.098480 0.698642 0.090334 4C 3px 0.009653 0.041912 0.062770 -0.079577 0.200827 -0.080070 4C 3py 0.020803 -0.257693 -0.094037 -0.087183 0.417613 0.021879 4C 1dz2 0.006998 0.007816 0.008189 -0.003697 0.010582 -0.004328 4C 1dxz 0.002266 -0.006943 -0.001858 0.004159 0.027643 0.002794 4C 1dyz 0.004011 -0.013962 -0.013047 -0.001800 0.040643 -0.011613 4C 1dx2y2 0.001302 0.020278 0.008909 -0.015610 -0.037145 -0.008294 4C 1dxy 0.008597 -0.005228 -0.001039 -0.009417 0.000134 0.006902 4C 2dz2 0.003600 -0.007349 0.052499 -0.209971 0.044575 -0.226479 4C 2dxz 0.022543 -0.089372 -0.080454 -0.002261 -0.217417 0.378623 4C 2dyz 0.001219 0.055896 0.037263 -0.354316 -0.085740 -0.014969 4C 2dx2y2 0.055717 -0.139836 -0.091975 0.099677 -0.061384 -0.023618 4C 2dxy 0.003865 -0.007504 -0.040310 -0.048838 -0.201132 0.232062 4C 1f0 -0.025667 0.016740 0.008175 0.012768 0.060339 -0.012342 4C 1f+1 -0.001040 0.015143 0.023197 0.024626 0.043632 0.027093 4C 1f-1 -0.017559 0.017433 0.001435 0.077562 -0.014807 0.006605 4C 1f+2 -0.018426 0.047030 0.018911 -0.067862 -0.002760 -0.019536 4C 1f-2 0.010973 0.015439 -0.013316 0.022769 -0.015951 0.032081 4C 1f+3 0.006319 0.009105 0.007368 0.006481 -0.027792 -0.027348 4C 1f-3 -0.004046 -0.006606 -0.006927 0.021752 0.042893 -0.036414 5C 1s 0.000771 -0.000846 -0.000616 -0.000051 -0.000258 -0.000611 5C 2s 0.001724 0.000746 -0.000879 -0.001436 0.000547 -0.001012 5C 3s 0.011273 -0.249476 0.011033 0.181169 -0.103135 0.019920 5C 4s -0.065680 1.127078 0.009314 -0.898849 0.474116 -0.092080 5C 5s 0.085833 -0.136124 0.156985 -0.352450 -0.019060 0.035866 5C 1pz 0.007929 0.031745 -0.016622 0.015873 0.014042 -0.002837 5C 1px 0.009605 0.015892 0.010652 -0.012762 0.011390 0.003223 5C 1py 0.002148 -0.034302 -0.016183 0.015383 -0.022451 0.002536 5C 2pz -0.047101 -0.456600 0.037093 0.045014 -0.322251 0.333799 5C 2px 0.008332 -0.210522 0.020656 -0.011276 0.014183 -0.707256 5C 2py 0.042546 0.560241 0.077855 -0.179569 0.348744 -0.258324 5C 3pz 0.048617 0.022862 -0.130287 0.141084 0.013485 -0.145671 5C 3px 0.060173 0.055225 -0.052169 0.043464 0.033029 0.044361 5C 3py -0.111805 -0.022778 0.220287 -0.186008 -0.109661 0.192078 5C 1dz2 -0.006464 0.004223 -0.042324 0.035684 -0.005200 -0.003743 5C 1dxz -0.020916 0.004780 -0.028146 0.028440 0.004485 -0.007627 5C 1dyz 0.007375 -0.009182 0.004886 -0.001286 0.001357 -0.006890 5C 1dx2y2 -0.022830 0.026113 -0.030422 0.009544 0.001968 -0.003233 5C 1dxy -0.000566 0.003724 -0.008922 -0.000103 -0.010962 0.015660 5C 2dz2 -0.028808 -0.036184 -0.072983 0.161670 0.021655 0.186211 5C 2dxz 0.109364 0.107118 0.023191 -0.029919 0.133546 -0.279862 5C 2dyz 0.015527 -0.311305 0.033185 0.092647 -0.131350 -0.174004 5C 2dx2y2 0.028730 -0.139745 -0.016166 -0.002104 0.004781 -0.228136 5C 2dxy 0.017387 -0.206619 0.009707 0.084284 -0.155693 0.411079 5C 1f0 0.003059 0.030546 0.016152 -0.004574 0.013613 -0.007969 5C 1f+1 -0.009124 -0.020467 0.016919 0.018199 -0.022604 0.018647 5C 1f-1 -0.009634 0.036064 -0.077991 0.074320 0.046653 -0.028720 5C 1f+2 0.011168 0.038324 0.038865 -0.051208 0.009880 -0.005049 5C 1f-2 -0.017254 0.059632 -0.017148 -0.005467 0.017880 0.060730 5C 1f+3 0.023014 -0.049313 -0.024741 0.049285 -0.024882 0.034693 5C 1f-3 -0.000463 0.028211 0.020020 -0.047600 -0.002063 -0.014596 6C 1s 0.000769 0.000847 -0.000619 0.000041 0.000268 -0.000607 6C 2s 0.001737 -0.000740 -0.000893 0.001421 -0.000531 -0.001013 6C 3s 0.009598 0.249370 0.012431 -0.180996 0.102959 0.020627 6C 4s -0.058297 -1.126258 0.002114 0.898757 -0.473373 -0.095262 6C 5s 0.085222 0.137153 0.152934 0.353641 0.021191 0.035894 6C 1pz -0.008201 0.031787 0.016377 0.016045 0.014047 0.002922 6C 1px -0.009752 0.015833 -0.010542 -0.012885 0.011449 -0.003167 6C 1py -0.001928 -0.034217 0.016072 0.015561 -0.022503 -0.002734 6C 2pz 0.050649 -0.456402 -0.036950 0.044363 -0.321800 -0.333647 6C 2px -0.006855 -0.210545 -0.019563 -0.011068 0.012768 0.701332 6C 2py -0.046668 0.559434 -0.076787 -0.180166 0.348617 0.259407 6C 3pz -0.048615 0.023456 0.128722 0.143070 0.010482 0.145594 6C 3px -0.060446 0.055198 0.051584 0.044335 0.031216 -0.043121 6C 3py 0.111968 -0.023334 -0.218335 -0.189238 -0.105203 -0.192936 6C 1dz2 -0.006450 -0.004471 -0.041903 -0.036164 0.005380 -0.003752 6C 1dxz -0.020956 -0.004998 -0.027854 -0.028765 -0.004389 -0.007481 6C 1dyz 0.007332 0.009231 0.004838 0.001298 -0.001186 -0.006814 6C 1dx2y2 -0.022747 -0.026364 -0.030256 -0.009867 -0.001890 -0.003065 6C 1dxy -0.000539 -0.003761 -0.008875 0.000003 0.010983 0.015547 6C 2dz2 -0.029066 0.035781 -0.071298 -0.162294 -0.022069 0.185003 6C 2dxz 0.110783 -0.106623 0.022924 0.030026 -0.133421 -0.279047 6C 2dyz 0.013443 0.311278 0.033437 -0.092336 0.131338 -0.171760 6C 2dx2y2 0.027978 0.139689 -0.016596 0.001768 -0.004202 -0.226466 6C 2dxy 0.015965 0.206750 0.010414 -0.083874 0.155022 0.409511 6C 1f0 -0.003278 0.030472 -0.016134 -0.004772 0.013833 0.007883 6C 1f+1 0.009319 -0.020456 -0.017090 0.018002 -0.022559 -0.018573 6C 1f-1 0.009327 0.036471 0.077150 0.075162 0.046504 0.028740 6C 1f+2 -0.011424 0.038036 -0.038384 -0.051641 0.010059 0.005280 6C 1f-2 0.016888 0.059777 0.017035 -0.005335 0.018064 -0.060159 6C 1f+3 -0.022796 -0.049303 0.024286 0.049530 -0.024805 -0.034651 6C 1f-3 0.000297 0.028114 -0.019570 -0.047782 -0.002090 0.014533 7C 1s -0.000436 -0.002038 0.000757 -0.000715 0.002776 0.000466 7C 2s -0.001153 -0.005195 0.002505 0.001130 0.008231 0.000727 7C 3s -0.027891 0.061377 -0.004105 -0.263853 -0.192335 0.058454 7C 4s 0.124100 -0.343827 0.056034 1.200755 0.913229 -0.254185 7C 5s -0.345186 -0.820205 0.624313 -0.151872 1.521992 0.214320 7C 1pz -0.007110 -0.008688 -0.006426 -0.045279 0.002051 0.000359 7C 1px 0.014228 -0.004034 0.001395 -0.005741 -0.018812 -0.000878 7C 1py 0.021404 0.037500 -0.028909 -0.034345 -0.002039 -0.002940 7C 2pz 0.050159 0.005528 0.041413 0.616605 0.036706 0.191324 7C 2px -0.158248 -0.071526 0.077149 0.148478 -0.236128 -0.620122 7C 2py -0.077207 -0.118873 0.096066 0.435821 -0.112648 -0.128588 7C 3pz -0.033794 -0.527902 0.186653 -0.096450 0.699136 -0.084160 7C 3px -0.009837 0.041683 -0.061498 -0.080312 0.200572 0.079736 7C 3py -0.019493 -0.258266 0.096294 -0.086257 0.418141 -0.018992 7C 1dz2 0.007085 -0.007729 0.008135 0.003786 -0.010585 -0.004289 7C 1dxz 0.002307 0.006955 -0.001859 -0.004187 -0.027643 0.002453 7C 1dyz 0.003952 0.013923 -0.013157 0.001574 -0.040258 -0.011912 7C 1dx2y2 0.001405 -0.020240 0.008844 0.015716 0.037130 -0.008033 7C 1dxy 0.008546 0.005289 -0.001163 0.009376 -0.000029 0.006768 7C 2dz2 0.003029 0.007211 0.049853 0.210435 -0.042823 -0.224852 7C 2dxz 0.022612 0.089322 -0.079982 0.001421 0.214858 0.375421 7C 2dyz 0.001215 -0.056058 0.033622 0.354549 0.086354 -0.015232 7C 2dx2y2 0.054739 0.140424 -0.091211 -0.100699 0.061807 -0.022782 7C 2dxy 0.003995 0.007437 -0.040292 0.048397 0.199624 0.230338 7C 1f0 0.025482 0.016924 -0.008308 0.012718 0.060205 0.012827 7C 1f+1 0.000857 0.015172 -0.023448 0.024341 0.043891 -0.026788 7C 1f-1 0.017450 0.017472 -0.002339 0.077443 -0.014429 -0.007061 7C 1f+2 0.018319 0.047189 -0.018259 -0.068016 -0.003069 0.019257 7C 1f-2 -0.011150 0.015448 0.012980 0.022880 -0.015641 -0.032038 7C 1f+3 -0.006355 0.008998 -0.007468 0.006367 -0.027745 0.026725 7C 1f-3 0.004075 -0.006533 0.006786 0.021822 0.042706 0.036249 8C 1s -0.002739 -0.004126 -0.005661 -0.006260 -0.001947 -0.003270 8C 2s -0.005907 -0.006180 -0.011702 -0.013411 -0.002624 -0.005961 8C 3s 0.046277 -0.140611 0.086601 0.185354 -0.076258 -0.015095 8C 4s 0.131775 1.194158 0.315671 -0.124598 0.598660 0.384090 8C 5s -0.030834 -0.501260 -0.600749 -0.648798 -0.329618 -0.413867 8C 1pz 0.002129 0.010760 0.011744 0.004246 -0.001548 0.024761 8C 1px -0.073890 -0.018333 -0.075019 -0.081819 -0.006526 0.000194 8C 1py -0.053387 -0.022216 -0.055949 -0.040571 -0.013139 -0.010286 8C 2pz -0.244325 -0.519069 0.030751 0.277669 -0.235771 -0.076529 8C 2px -0.377677 -0.373033 -0.283245 -0.170568 -0.143604 0.170762 8C 2py -0.517096 0.463356 -0.315326 -0.507391 0.299945 0.103888 8C 3pz 0.004870 0.043834 0.027667 0.027016 0.033889 -0.004271 8C 3px 0.049214 -0.041288 0.079325 0.103682 -0.002123 0.082162 8C 3py 0.071847 -0.018284 -0.024963 -0.053602 -0.005653 0.004647 8C 1dz2 0.003871 -0.003982 -0.026602 -0.025150 -0.004341 -0.011702 8C 1dxz -0.165276 -0.024336 -0.144909 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0.305991 -1.255717 -0.407659 -0.221217 3C 1pz -0.024040 0.017499 0.008337 -0.013892 -0.000424 -0.031624 3C 1px -0.012619 -0.024336 0.004469 0.036237 0.010935 0.020885 3C 1py -0.002863 0.002105 -0.002980 -0.027897 -0.021350 0.007856 3C 2pz 0.036992 0.042156 -0.131039 -0.167249 -0.299515 0.211505 3C 2px -0.214154 0.053617 0.258955 -0.070440 -0.040301 0.223867 3C 2py -0.291635 0.056251 0.104098 0.008402 0.285404 -0.378616 3C 3pz 0.064836 -0.132436 -0.004367 -0.114573 -0.036254 0.040518 3C 3px -0.034878 0.004862 0.101768 -0.100887 -0.031613 0.020667 3C 3py -0.029439 0.090893 -0.011378 0.145135 0.067894 -0.060500 3C 1dz2 -0.008278 0.013861 0.001638 -0.003579 -0.001679 -0.005880 3C 1dxz 0.053449 -0.007513 -0.011256 0.026643 0.005970 0.017485 3C 1dyz 0.002723 0.043828 -0.013974 -0.052299 -0.006582 -0.058574 3C 1dx2y2 0.021435 -0.006312 -0.002656 0.023914 0.022420 0.012773 3C 1dxy 0.023807 -0.026512 0.001804 0.057264 0.033940 0.029022 3C 2dz2 0.040757 -0.028780 -0.081556 0.020659 -0.015468 0.009145 3C 2dxz 0.072883 -0.010687 0.048425 0.077674 0.038192 0.100662 3C 2dyz -0.069159 0.001899 0.056130 0.042032 0.126970 -0.125666 3C 2dx2y2 -0.078539 0.015180 0.119661 0.031953 0.120527 -0.025384 3C 2dxy 0.135400 -0.072208 -0.098484 0.103328 0.046714 -0.014461 3C 1f0 0.040967 -0.029105 -0.020309 0.049562 0.024397 0.023667 3C 1f+1 0.012727 0.007708 -0.008133 -0.008934 -0.010434 0.005571 3C 1f-1 -0.021743 0.010109 0.004555 -0.045157 -0.012997 -0.037994 3C 1f+2 -0.023647 0.031388 0.021133 -0.027428 0.012078 -0.040224 3C 1f-2 -0.041753 0.047912 0.007683 -0.045501 -0.012258 -0.074771 3C 1f+3 0.010816 -0.017237 0.005877 0.007351 -0.004382 0.014808 3C 1f-3 0.021509 0.003001 0.017654 0.029003 0.037039 0.016017 4C 1s -0.000704 0.002858 -0.000528 0.000643 -0.000481 0.001857 4C 2s -0.001040 0.006605 -0.000935 0.000946 -0.001976 0.006499 4C 3s -0.014555 0.189743 -0.076048 0.029824 0.070441 0.081803 4C 4s 0.072576 -0.933333 0.345063 -0.108856 -0.342801 -0.357123 4C 5s -0.036331 1.959691 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5s -0.189100 -0.326620 -0.152121 1.256015 0.404289 -0.221264 8C 1pz 0.024048 -0.010044 0.016697 -0.013799 -0.000499 0.031708 8C 1px 0.012680 0.022868 -0.009749 0.036076 0.011228 -0.021114 8C 1py 0.002991 -0.003301 -0.001372 -0.027909 -0.021397 -0.008017 8C 2pz -0.034882 -0.106132 -0.086679 -0.167116 -0.300599 -0.210569 8C 2px 0.215583 0.098262 0.245877 -0.070748 -0.039595 -0.224468 8C 2py 0.289191 0.008978 0.118540 0.008445 0.286333 0.377050 8C 3pz -0.065145 0.107973 -0.076641 -0.115047 -0.035177 -0.040671 8C 3px 0.035086 0.052017 0.087876 -0.100849 -0.031333 -0.020553 8C 3py 0.029430 -0.082110 0.040633 0.145498 0.067074 0.060802 8C 1dz2 -0.008279 0.010650 -0.009056 0.003501 0.001800 -0.005935 8C 1dxz 0.053537 0.000024 0.013577 -0.026670 -0.005891 0.017053 8C 1dyz 0.002908 0.044399 -0.012595 0.052034 0.007078 -0.058647 8C 1dx2y2 0.021598 -0.003693 0.005725 -0.023885 -0.022424 0.012816 8C 1dxy 0.023975 -0.023065 0.013183 -0.057127 -0.034168 0.029125 8C 2dz2 0.040908 0.020835 0.084153 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1f+3 0.255298 -0.001679 -0.293643 0.202831 -0.009532 -0.004104 2C 1f-3 0.205591 0.002494 -0.201171 0.129636 0.005767 -0.004197 3C 1s -0.008224 -0.014076 -0.001464 0.010429 0.046911 0.046825 3C 2s -0.015953 -0.028531 -0.003458 0.020421 0.092625 0.091801 3C 3s 0.031725 0.161630 0.040131 -0.081102 -0.555117 -0.487414 3C 4s 0.964470 1.113074 0.040311 -0.997511 -3.445864 -3.835481 3C 5s -1.183770 -1.825740 0.021347 1.349534 5.346041 5.438417 3C 1pz -0.048099 -0.089433 -0.010319 0.067158 0.351604 0.355505 3C 1px 0.092280 0.143757 0.011896 -0.089612 -0.261034 -0.263336 3C 1py 0.085142 0.124687 0.006943 -0.078039 -0.208252 -0.219663 3C 2pz 0.054880 -0.276747 -0.105030 0.161133 1.924153 1.748787 3C 2px 0.453552 0.618107 0.075554 -0.410333 -1.087999 -1.180875 3C 2py 0.319302 0.764969 0.057642 -0.326544 -0.828148 -0.667217 3C 3pz -0.087705 -0.122263 0.052882 0.075096 0.029088 0.047387 3C 3px -0.076046 -0.147701 -0.087987 0.065867 0.221262 0.133359 3C 3py -0.012548 -0.037798 -0.032910 0.003505 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0.539003 3C 1f+3 -0.114917 -0.138622 0.008330 0.071125 -0.188490 -0.172823 3C 1f-3 -0.141960 -0.193226 -0.010506 0.113260 0.152491 0.172186 4C 1s 0.000172 -0.000266 -0.000631 0.000404 0.000371 0.000142 4C 2s -0.000882 -0.000826 0.000365 -0.000320 0.001890 0.000239 4C 3s -0.116246 0.052682 0.044417 -0.015131 -0.134362 -0.020972 4C 4s 0.544045 -0.214421 -0.194472 0.069255 0.653469 0.069264 4C 5s -0.617776 -0.113537 0.412743 -0.244839 0.219841 -0.077848 4C 1pz 0.013401 0.001821 -0.011543 0.007770 0.007668 0.000110 4C 1px -0.001944 -0.009018 -0.000701 -0.000434 -0.002930 0.000773 4C 1py 0.014218 -0.001952 -0.011665 0.009289 0.002167 0.003881 4C 2pz -0.379721 -0.088341 0.244445 -0.176981 -0.171271 -0.047512 4C 2px 0.073756 0.287583 -0.015643 0.085873 0.128675 -0.059745 4C 2py -0.170241 0.062877 0.096283 -0.049496 -0.049357 -0.053603 4C 3pz 0.328650 0.110947 -0.222549 0.084131 -0.200612 0.004813 4C 3px 0.140989 0.013001 -0.030827 -0.018286 -0.008060 0.030334 4C 3py 0.257503 0.082733 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-0.000461 -0.014137 4C 1f+3 0.063565 -0.009315 -0.111600 0.080569 -0.009726 -0.014407 4C 1f-3 -0.012699 -0.002769 -0.011743 0.010122 -0.017436 -0.001425 5C 1s 0.000451 0.001223 0.000362 -0.000093 -0.001459 -0.001006 5C 2s 0.001044 0.004175 0.000783 -0.001065 -0.008323 -0.006614 5C 3s 0.098291 -0.004479 -0.011175 -0.055277 0.011251 -0.085063 5C 4s -0.462498 0.035958 0.075492 0.217110 -0.229246 0.187390 5C 5s 0.365148 0.649555 0.050257 -0.457924 -1.972723 -1.764758 5C 1pz -0.002621 0.007590 0.002012 -0.002429 -0.016453 -0.012968 5C 1px 0.009228 0.029139 -0.010112 -0.016677 -0.090388 -0.082057 5C 1py -0.004381 -0.018348 -0.004512 0.006766 0.039588 0.034288 5C 2pz 0.086179 -0.108563 -0.142409 -0.031043 0.206543 0.028784 5C 2px -0.001345 0.043943 0.370597 0.032755 0.142659 0.275554 5C 2py -0.049662 0.163727 0.108867 0.015376 -0.234861 -0.061891 5C 3pz -0.184678 -0.248357 -0.008920 0.152531 0.680046 0.616125 5C 3px -0.056224 -0.140908 0.034690 0.075180 0.411817 0.500091 5C 3py 0.273450 0.399332 -0.028779 -0.248783 -0.882662 -0.833973 5C 1dz2 0.033746 0.044597 0.001500 -0.026036 -0.025355 -0.031248 5C 1dxz -0.069515 -0.088249 0.008116 0.045136 -0.036983 -0.031663 5C 1dyz 0.009525 0.008078 -0.002278 -0.002846 0.016668 0.022980 5C 1dx2y2 -0.020247 -0.021805 -0.002636 0.012426 -0.008324 0.004282 5C 1dxy -0.051229 -0.064406 -0.002051 0.030545 -0.061715 -0.057142 5C 2dz2 0.030331 -0.008526 -0.074729 -0.036193 -0.067552 -0.126421 5C 2dxz -0.006729 0.104790 0.095270 0.012979 -0.147193 -0.056479 5C 2dyz 0.063760 0.003597 0.073508 -0.029016 0.015216 -0.043383 5C 2dx2y2 -0.070959 -0.077601 0.088661 0.058345 0.130125 0.167082 5C 2dxy 0.053319 -0.116018 -0.159672 -0.001516 0.219170 0.064996 5C 1f0 -0.071733 -0.070242 0.016727 0.055426 -0.067112 -0.049586 5C 1f+1 0.076114 0.091084 -0.003788 -0.055276 -0.009254 -0.024308 5C 1f-1 0.022948 0.043175 0.010553 -0.023261 0.000829 0.006590 5C 1f+2 0.039442 0.058421 0.000784 -0.031403 -0.008882 -0.020505 5C 1f-2 -0.039358 -0.028130 -0.023531 0.016699 -0.069990 -0.067304 5C 1f+3 -0.062869 -0.105364 -0.008296 0.045979 -0.024894 -0.039975 5C 1f-3 -0.033475 -0.045502 0.004415 0.021653 -0.007310 -0.016853 6C 1s -0.000451 0.001224 0.000361 0.000096 -0.001457 0.001009 6C 2s -0.001041 0.004177 0.000776 0.001071 -0.008310 0.006629 6C 3s -0.098266 -0.004384 -0.011603 0.055238 0.011422 0.085042 6C 4s 0.462394 0.035461 0.077271 -0.216769 -0.229658 -0.186954 6C 5s -0.364423 0.649890 0.047300 0.458652 -1.969349 1.768404 6C 1pz -0.002630 -0.007589 -0.002000 -0.002446 0.016429 -0.012998 6C 1px 0.009175 -0.029143 0.010209 -0.016636 0.090233 -0.082226 6C 1py -0.004364 0.018356 0.004472 0.006802 -0.039524 0.034361 6C 2pz 0.086128 0.108452 0.142707 -0.030217 -0.206510 0.029144 6C 2px -0.000948 -0.043770 -0.370710 0.030749 -0.142115 0.275847 6C 2py -0.049711 -0.163700 -0.109042 0.014705 0.234761 -0.062302 6C 3pz -0.184413 0.248538 0.007859 0.152768 -0.678859 0.617366 6C 3px -0.056028 0.140978 -0.035158 0.075091 -0.410870 0.500858 6C 3py 0.272947 -0.399611 0.030507 -0.248888 0.881052 -0.835590 6C 1dz2 -0.033693 0.044642 0.001301 0.026067 -0.025292 0.031292 6C 1dxz 0.069390 -0.088339 0.008485 -0.045117 -0.036931 0.031732 6C 1dyz -0.009510 0.008086 -0.002307 0.002831 0.016625 -0.023011 6C 1dx2y2 0.020229 -0.021839 -0.002538 -0.012450 -0.008336 -0.004262 6C 1dxy 0.051147 -0.064455 -0.001793 -0.030566 -0.061613 0.057261 6C 2dz2 -0.030241 -0.008481 -0.074948 0.035793 -0.067308 0.126549 6C 2dxz 0.006730 0.104789 0.095348 -0.012417 -0.147093 0.056738 6C 2dyz -0.063849 0.003636 0.073254 0.029434 0.015300 0.043353 6C 2dx2y2 0.070751 -0.077725 0.089063 -0.057904 0.129799 -0.167319 6C 2dxy -0.053246 -0.115933 -0.159756 0.000591 0.219062 -0.065393 6C 1f0 -0.071614 0.070321 -0.017155 0.055354 0.067027 -0.049707 6C 1f+1 0.076003 -0.091190 0.004211 -0.055296 0.009199 -0.024323 6C 1f-1 0.022899 -0.043191 -0.010383 -0.023329 -0.000815 0.006593 6C 1f+2 0.039369 -0.058474 -0.000545 -0.031428 0.008843 -0.020520 6C 1f-2 -0.039348 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0.006424 0.000418 0.003210 -0.000717 0Cr 1dyz 0.003703 -0.004389 0.003474 -0.003284 0.015837 -0.009878 0Cr 1dx2y2 0.001058 -0.000025 0.000734 0.002222 0.002979 -0.008905 0Cr 1dxy -0.000339 0.006083 -0.002179 0.000456 -0.001274 0.002552 0Cr 2dz2 -0.002434 0.006487 0.001694 0.003482 -0.016993 0.003757 0Cr 2dxz -0.000088 -0.002631 -0.021306 0.005482 -0.013318 0.006502 0Cr 2dyz -0.007964 0.009257 -0.007816 0.005543 -0.056510 0.048567 0Cr 2dx2y2 -0.003134 0.000403 -0.004984 0.000297 -0.007489 0.022119 0Cr 2dxy 0.003028 -0.016784 0.005399 -0.000451 0.006694 -0.005778 0Cr 3dz2 -0.002586 0.000386 0.012735 -0.034225 0.118768 -0.163569 0Cr 3dxz 0.000805 -0.001225 0.043384 -0.039481 0.032836 -0.053209 0Cr 3dyz -0.005906 -0.005772 -0.032643 -0.020614 0.281507 -0.411001 0Cr 3dx2y2 0.007362 -0.003651 -0.008473 -0.019670 0.001986 0.006821 0Cr 3dxy -0.028114 0.006808 -0.016998 0.001250 -0.001226 -0.047516 0Cr 4pz 0.048263 0.024608 -0.076753 0.070938 0.194024 -0.117275 0Cr 4px -0.021084 0.011520 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0.000632 0.000217 1Cr 3s 0.003256 -0.001031 0.004328 -0.005073 0.001793 -0.008278 1Cr 4s -0.006516 0.009988 -0.017924 0.009936 -0.011754 -0.002214 1Cr 5s 0.021432 -0.092878 0.115722 -0.030312 0.098635 0.127969 1Cr 6s -0.016085 -0.006503 -0.015118 0.023289 -0.034529 -0.043203 1Cr 1pz -0.000761 -0.000387 0.001082 0.001923 0.002529 0.001610 1Cr 1px -0.000212 -0.000167 0.000082 0.000913 0.000411 -0.000327 1Cr 1py -0.000217 -0.000203 -0.000156 0.000767 -0.002682 -0.002316 1Cr 2pz 0.003414 0.001475 -0.005713 -0.009067 -0.011782 -0.007299 1Cr 2px 0.001174 0.001018 -0.000669 -0.004561 -0.001545 0.002105 1Cr 2py 0.000344 -0.000195 0.000943 -0.003260 0.012081 0.010359 1Cr 3pz -0.005979 -0.001750 0.020389 0.025411 0.034023 0.019155 1Cr 3px -0.005163 -0.004836 0.003018 0.015344 -0.001487 -0.011268 1Cr 3py 0.007617 0.010308 -0.004167 0.003538 -0.028363 -0.025405 1Cr 1dz2 0.001248 0.002847 0.001361 0.002268 0.004441 -0.001816 1Cr 1dxz -0.000321 -0.001028 -0.006429 0.000249 0.003226 0.000668 1Cr 1dyz 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-0.008039 -0.011568 -0.057275 -0.029537 2C 4s 0.239627 -0.187774 0.637573 -0.435073 0.389680 0.042067 2C 5s -0.678957 0.810033 -0.280758 0.580157 0.194869 -0.196682 2C 1pz 0.034913 -0.030365 0.032149 -0.026566 -0.003049 -0.012704 2C 1px 0.025111 -0.022484 0.026475 -0.025008 -0.002633 0.011154 2C 1py -0.068691 0.062056 -0.075847 0.066384 0.003164 0.012524 2C 2pz 0.143025 -0.085223 0.391745 -0.232014 0.280270 -0.007576 2C 2px 0.107071 -0.094804 0.166814 -0.122292 0.022237 0.009289 2C 2py -0.263607 0.294654 -0.167794 0.206856 0.146730 0.072075 2C 3pz -0.106213 0.139603 0.004427 0.053209 0.011726 -0.016894 2C 3px 0.024174 -0.015484 0.011757 -0.024442 0.046922 0.018900 2C 3py -0.018174 0.014357 0.048531 -0.005316 0.032787 -0.004202 2C 1dz2 -0.044393 0.039858 -0.036196 0.038513 0.012173 0.015693 2C 1dxz -0.073346 0.067027 -0.074719 0.072249 0.011223 -0.016182 2C 1dyz -0.023849 0.028173 -0.014043 0.020719 0.012234 0.006061 2C 1dx2y2 -0.143481 0.124877 -0.157161 0.135380 0.000823 0.022055 2C 1dxy 0.045634 -0.041280 0.052464 -0.044387 -0.001579 -0.010829 2C 2dz2 -0.032669 0.038599 0.015224 0.002443 0.055621 0.038058 2C 2dxz -0.117952 0.111071 -0.102009 0.112424 0.046683 -0.039491 2C 2dyz -0.042020 0.060898 0.007266 0.022341 0.059237 0.024129 2C 2dx2y2 -0.217991 0.191574 -0.267423 0.217149 -0.037317 0.043181 2C 2dxy 0.070227 -0.062939 0.085391 -0.067843 0.010040 -0.014945 2C 1f0 -0.129716 0.111307 -0.137941 0.118970 0.011068 0.035962 2C 1f+1 -0.020446 0.015503 -0.015034 0.017383 -0.001678 -0.005583 2C 1f-1 0.049253 -0.042731 0.064385 -0.052977 0.006603 0.005968 2C 1f+2 -0.071919 0.066511 -0.084128 0.075616 -0.010879 -0.002389 2C 1f-2 -0.029154 0.026110 -0.026017 0.030248 0.011075 -0.023259 2C 1f+3 -0.071842 0.065372 -0.077416 0.070887 0.009951 -0.002975 2C 1f-3 -0.024685 0.024987 -0.031603 0.027053 -0.001051 0.006674 3C 1s -0.004843 0.004829 0.003685 -0.004018 -0.001290 0.003496 3C 2s -0.009163 0.009346 0.007078 -0.007659 -0.003008 0.006535 3C 3s 0.030517 -0.028338 -0.083929 0.048729 0.073072 -0.011430 3C 4s 0.542165 -0.565727 -0.057787 0.291657 -0.185393 -0.488894 3C 5s -0.437058 0.315741 0.817687 -0.462098 -0.535410 0.874071 3C 1pz -0.056533 0.054981 0.045029 -0.043389 -0.015401 0.031639 3C 1px 0.005246 -0.005672 -0.003393 0.002846 0.006973 -0.016920 3C 1py 0.012347 -0.011107 -0.003218 0.003656 0.009018 -0.020436 3C 2pz -0.181036 0.161903 0.339544 -0.207615 -0.288657 0.114121 3C 2px 0.067376 -0.064720 0.056908 -0.002415 -0.002360 -0.174969 3C 2py -0.041535 0.092119 -0.152187 0.007769 0.269490 0.000793 3C 3pz 0.012424 -0.022885 0.078485 -0.037790 -0.015042 0.024826 3C 3px 0.003656 -0.024218 0.013411 -0.000492 -0.061658 0.034251 3C 3py -0.057919 0.049666 -0.071451 -0.007506 0.029401 -0.053848 3C 1dz2 0.022238 -0.024041 -0.020413 0.024661 -0.005856 0.008999 3C 1dxz 0.043117 -0.046120 -0.036516 0.045783 -0.016035 0.020927 3C 1dyz -0.024748 0.028598 0.007369 -0.018357 0.009467 0.013216 3C 1dx2y2 0.080782 -0.078735 -0.076805 0.072682 0.026882 -0.028019 3C 1dxy 0.100885 -0.102040 -0.098905 0.090220 0.037728 -0.050889 3C 2dz2 0.023291 -0.021969 -0.012686 0.018287 -0.024755 0.023318 3C 2dxz 0.095745 -0.104012 -0.061497 0.086629 -0.044893 0.006056 3C 2dyz -0.058007 0.068577 -0.013267 -0.027845 0.052993 0.055802 3C 2dx2y2 0.108465 -0.101031 -0.137265 0.104432 0.082161 -0.057585 3C 2dxy 0.152632 -0.150472 -0.178864 0.150078 0.075058 -0.051371 3C 1f0 0.108903 -0.109420 -0.104197 0.100146 0.029858 -0.038273 3C 1f+1 0.013477 -0.015003 -0.008917 0.013060 -0.004594 0.001636 3C 1f-1 -0.072870 0.076706 0.061742 -0.069411 0.011348 0.001380 3C 1f+2 -0.018827 0.020623 0.008314 -0.010809 0.001370 0.023200 3C 1f-2 -0.071645 0.066653 0.049938 -0.054684 -0.025816 0.051958 3C 1f+3 0.020530 -0.019216 -0.016035 0.017378 0.001124 -0.007290 3C 1f-3 0.042638 -0.041771 -0.042799 0.043733 0.004129 0.006829 4C 1s 0.000290 -0.000932 -0.001302 0.000322 -0.002222 -0.000222 4C 2s 0.000950 -0.002445 -0.002845 0.000520 -0.004123 -0.000252 4C 3s -0.012840 0.056969 0.092332 -0.034086 0.053965 0.009471 4C 4s 0.020899 -0.172118 -0.338561 0.149642 -0.096893 -0.043637 4C 5s 0.153604 -0.359064 0.026856 -0.202467 0.042163 0.090771 4C 1pz 0.002178 0.000013 -0.003099 0.002329 -0.013415 0.002594 4C 1px 0.002593 0.000727 0.003073 0.001283 0.001202 -0.005980 4C 1py -0.014913 0.015587 -0.014435 0.009987 -0.007925 -0.000094 4C 2pz 0.137559 -0.089550 0.347092 -0.210917 0.339594 0.120433 4C 2px 0.024005 -0.062333 0.012783 -0.053749 -0.040616 -0.294733 4C 2py -0.101388 0.082766 -0.002866 0.059508 0.194873 -0.039659 4C 3pz -0.311131 0.261116 0.064151 0.117671 0.291154 -0.069553 4C 3px -0.070603 0.058070 0.009397 0.034274 0.016138 0.169859 4C 3py -0.092996 0.124363 0.093334 -0.030804 0.163454 0.066477 4C 1dz2 0.050764 -0.034183 0.050602 -0.044619 -0.000122 0.006456 4C 1dxz 0.016950 -0.009838 0.016013 -0.015797 -0.012371 -0.014945 4C 1dyz -0.047903 0.043462 -0.042753 0.043019 0.009095 0.000598 4C 1dx2y2 0.042045 -0.036966 0.031653 -0.032678 0.003205 -0.000589 4C 1dxy 0.017885 -0.015311 0.013156 -0.013212 0.009575 -0.010321 4C 2dz2 -0.010579 -0.013275 -0.053915 0.018100 -0.088516 0.105699 4C 2dxz -0.059663 0.030137 -0.094318 0.067216 -0.090583 -0.170877 4C 2dyz 0.028625 -0.046606 -0.081194 0.021434 -0.110672 -0.015083 4C 2dx2y2 0.002997 -0.027286 0.067190 -0.034286 0.101715 -0.004595 4C 2dxy -0.048037 0.017539 -0.063135 0.051190 -0.022746 -0.129556 4C 1f0 0.155343 -0.130843 0.173632 -0.146970 -0.001492 -0.030564 4C 1f+1 0.089070 -0.070353 0.104077 -0.088324 -0.016615 0.001382 4C 1f-1 0.015666 -0.002307 0.051959 -0.020611 0.023732 -0.001400 4C 1f+2 0.120322 -0.113100 0.116413 -0.109194 -0.010921 -0.001193 4C 1f-2 0.050304 -0.045877 0.060798 -0.057531 0.006392 0.023862 4C 1f+3 -0.027896 0.027503 -0.027065 0.029123 0.016971 0.007964 4C 1f-3 -0.049717 0.047939 -0.045574 0.048479 0.005804 0.009574 5C 1s -0.000435 0.000893 -0.001271 -0.000431 0.003023 0.000123 5C 2s -0.000371 0.001400 -0.003617 -0.000013 0.006072 0.000094 5C 3s 0.033011 -0.057644 0.086005 -0.009075 -0.104041 -0.031650 5C 4s -0.116094 0.177860 -0.295572 0.071430 0.359756 0.108500 5C 5s 0.198139 0.017487 -0.317851 0.146528 0.118419 -0.307010 5C 1pz -0.006822 0.005018 0.002048 0.000401 0.005357 0.001243 5C 1px 0.007733 -0.007533 -0.009420 0.007978 0.009172 -0.000612 5C 1py -0.011212 0.011796 0.010206 -0.007659 -0.006881 -0.000129 5C 2pz -0.106377 0.087875 0.234770 -0.155776 -0.153578 -0.112215 5C 2px -0.013236 0.035264 0.100623 -0.034823 -0.216063 0.194118 5C 2py -0.116533 0.143250 -0.066603 -0.077416 0.208561 0.107825 5C 3pz 0.147188 -0.102987 0.159450 0.030211 -0.216316 0.185122 5C 3px 0.059548 -0.007714 0.150039 -0.016854 -0.056003 0.056204 5C 3py -0.039813 0.032371 -0.283479 0.120140 0.288333 -0.219351 5C 1dz2 -0.067081 0.063671 0.057554 -0.064760 0.012209 -0.012297 5C 1dxz -0.013405 0.010765 0.013363 -0.014295 0.006370 -0.000463 5C 1dyz 0.016236 -0.010094 -0.013399 0.011503 0.003795 0.015561 5C 1dx2y2 -0.051346 0.051260 0.032470 -0.038530 -0.018938 0.027598 5C 1dxy -0.000828 0.003568 -0.003017 -0.001194 0.003658 -0.010785 5C 2dz2 0.046037 -0.041063 -0.025928 0.025730 0.014924 -0.027434 5C 2dxz 0.000248 0.026025 -0.047057 0.002290 0.074338 0.043000 5C 2dyz 0.017594 -0.040480 0.074161 -0.013460 -0.091653 -0.028162 5C 2dx2y2 0.030094 -0.001400 0.047356 -0.003161 -0.084083 0.014502 5C 2dxy -0.002764 -0.023882 0.070447 -0.016874 -0.078391 -0.056533 5C 1f0 -0.055035 0.060505 0.033749 -0.051543 0.006023 0.017018 5C 1f+1 -0.088567 0.089172 0.085989 -0.085627 0.012981 -0.005922 5C 1f-1 0.160484 -0.170978 -0.157209 0.160105 0.001748 0.001441 5C 1f+2 -0.055974 0.062661 0.032410 -0.054190 0.020644 -0.006198 5C 1f-2 0.064531 -0.055124 -0.084302 0.062605 0.059655 -0.043415 5C 1f+3 0.054121 -0.061515 -0.032978 0.046958 0.001715 -0.015275 5C 1f-3 -0.066680 0.071822 0.055643 -0.063162 -0.007608 -0.000880 6C 1s -0.000404 -0.000905 0.001286 -0.000387 0.003022 -0.000169 6C 2s -0.000306 -0.001406 0.003618 0.000102 0.006071 -0.000187 6C 3s 0.030952 0.058199 -0.086008 -0.012006 -0.103559 0.033293 6C 4s -0.109432 -0.179469 0.294496 0.081280 0.358087 -0.114244 6C 5s 0.201774 -0.012083 0.311582 0.155440 0.123353 0.305395 6C 1pz 0.006738 0.005154 0.001991 -0.000389 -0.005339 0.001319 6C 1px -0.007679 -0.007767 -0.009116 -0.008169 -0.009179 -0.000461 6C 1py 0.011073 0.012094 0.009871 0.007837 0.006883 -0.000230 6C 2pz 0.106946 0.091481 0.229156 0.161532 0.151895 -0.114535 6C 2px 0.013498 0.035856 0.099368 0.037279 0.219044 0.190779 6C 2py 0.112861 0.146245 -0.069863 0.074194 -0.206906 0.111026 6C 3pz -0.143335 -0.106197 0.161705 -0.024806 0.219271 0.181808 6C 3px -0.057791 -0.008741 0.150119 0.021112 0.056864 0.055267 6C 3py 0.036172 0.032038 -0.280339 -0.128308 -0.291846 -0.214954 6C 1dz2 -0.066346 -0.065616 -0.055031 -0.065769 0.012383 0.012099 6C 1dxz -0.013322 -0.011172 -0.012826 -0.014571 0.006374 0.000370 6C 1dyz 0.016164 0.010533 0.012904 0.011788 0.003558 -0.015611 6C 1dx2y2 -0.050592 -0.052642 -0.030836 -0.038962 -0.019364 -0.027313 6C 1dxy -0.000725 -0.003599 0.003057 -0.001081 0.003829 0.010728 6C 2dz2 0.045451 0.042224 0.024709 0.026068 0.015388 0.027320 6C 2dxz 0.001265 -0.025974 0.046954 0.003851 0.073654 -0.044238 6C 2dyz 0.015985 0.040689 -0.073889 -0.015882 -0.091254 0.029504 6C 2dx2y2 0.029561 0.001983 -0.047516 -0.004494 -0.084358 -0.013355 6C 2dxy -0.003979 0.023638 -0.069910 -0.019073 -0.077485 0.057876 6C 1f0 0.054120 0.062081 0.031732 0.051918 -0.005762 0.017090 6C 1f+1 0.087588 0.091737 0.082641 0.087199 -0.013043 -0.005677 6C 1f-1 -0.158526 -0.175669 -0.151000 -0.162911 -0.001775 0.001396 6C 1f+2 0.055010 0.064280 0.030321 0.054509 -0.020739 -0.005900 6C 1f-2 -0.064221 -0.057009 -0.081824 -0.064448 -0.060305 -0.042418 6C 1f+3 -0.053186 -0.063033 -0.031104 -0.047308 -0.001955 -0.015248 6C 1f-3 0.065759 0.073751 0.053174 0.064058 0.007594 -0.001024 7C 1s 0.000285 0.000940 0.001289 0.000351 -0.002217 0.000257 7C 2s 0.000929 0.002469 0.002818 0.000579 -0.004116 0.000316 7C 3s -0.012631 -0.057545 -0.091196 -0.036163 0.053732 -0.010313 7C 4s 0.020891 0.173962 0.333984 0.157576 -0.095904 0.045145 7C 5s 0.145906 0.360332 -0.022576 -0.206299 0.040641 -0.091458 7C 1pz -0.002211 -0.000053 -0.003014 -0.002415 0.013450 0.002373 7C 1px -0.002574 0.000662 0.003133 -0.001201 -0.001285 -0.005923 7C 1py 0.014439 0.015797 -0.014302 -0.010527 0.007920 -0.000208 7C 2pz -0.132065 -0.090409 0.342434 0.221352 -0.337520 0.125716 7C 2px -0.022566 -0.062364 0.011491 0.054660 0.036041 -0.295414 7C 2py 0.099670 0.084287 -0.002215 -0.060315 -0.195441 -0.036617 7C 3pz 0.306367 0.266396 0.064441 -0.118178 -0.292245 -0.064959 7C 3px 0.069468 0.059203 0.009666 -0.034537 -0.013596 0.169894 7C 3py 0.091357 0.126525 0.091602 0.032295 -0.162451 0.068955 7C 1dz2 0.049541 0.034819 -0.049857 -0.046341 -0.000237 -0.006445 7C 1dxz 0.016584 0.010045 -0.015745 -0.016334 -0.012136 0.015157 7C 1dyz -0.046560 -0.044043 0.042014 0.044592 0.009102 -0.000740 7C 1dx2y2 0.040951 0.037529 -0.031143 -0.033888 0.003197 0.000546 7C 1dxy 0.017429 0.015559 -0.012960 -0.013713 0.009724 0.010186 7C 2dz2 -0.010282 0.013211 0.053508 0.019517 -0.090084 -0.104074 7C 2dxz -0.058054 -0.030720 0.093029 0.070060 -0.087954 0.171864 7C 2dyz 0.028517 0.047398 0.080288 0.023279 -0.110387 0.016786 7C 2dx2y2 0.001719 0.027020 -0.066230 -0.036380 0.101752 0.002977 7C 2dxy -0.047006 -0.018025 0.062167 0.053061 -0.020752 0.129580 7C 1f0 -0.150836 -0.132673 0.171007 0.152977 0.001099 -0.030533 7C 1f+1 -0.086534 -0.071360 0.102451 0.091842 0.016672 0.001035 7C 1f-1 -0.015076 -0.002443 0.051495 0.022095 -0.023687 -0.000927 7C 1f+2 -0.116778 -0.114551 0.114525 0.113435 0.010935 -0.001307 7C 1f-2 -0.048719 -0.046372 0.059665 0.059612 -0.006019 0.023782 7C 1f+3 0.027039 0.027798 -0.026512 -0.030107 -0.016846 0.008267 7C 1f-3 0.048255 0.048515 -0.044712 -0.050164 -0.005645 0.009797 8C 1s -0.004782 -0.004962 -0.003523 -0.004075 -0.001347 -0.003479 8C 2s -0.009043 -0.009600 -0.006769 -0.007769 -0.003114 -0.006494 8C 3s 0.030800 0.029404 0.082210 0.050797 0.073286 0.010331 8C 4s 0.531012 0.579202 0.044239 0.288001 -0.177665 0.492061 8C 5s -0.438980 -0.328839 -0.799900 -0.481852 -0.549362 -0.866272 8C 1pz 0.055848 0.056513 0.043216 0.044134 0.015915 0.031438 8C 1px -0.005169 -0.005799 -0.003264 -0.002884 -0.007257 -0.016856 8C 1py -0.012147 -0.011386 -0.002988 -0.003644 -0.009346 -0.020324 8C 2pz 0.181155 0.167476 0.331683 0.215570 0.290533 0.109734 8C 2px -0.065439 -0.066027 0.057455 0.004602 -0.000369 -0.175033 8C 2py 0.038059 0.092828 -0.152258 -0.012859 -0.269520 0.004919 8C 3pz -0.011131 -0.022781 0.077509 0.040171 0.015458 0.024612 8C 3px -0.003013 -0.024274 0.013427 0.001082 0.062195 0.033274 8C 3py 0.056124 0.050890 -0.072220 0.005063 -0.030270 -0.053389 8C 1dz2 0.021945 0.024715 0.019482 0.025008 -0.005993 -0.008903 8C 1dxz 0.042528 0.047409 0.034776 0.046374 -0.016370 -0.020719 8C 1dyz -0.024239 -0.029257 -0.006613 -0.018294 0.009240 -0.013399 8C 1dx2y2 0.079925 0.081027 0.073905 0.074093 0.027336 0.027619 8C 1dxy 0.099774 0.104890 0.095299 0.092028 0.038563 0.050373 8C 2dz2 0.022964 0.022605 0.011928 0.018437 -0.025107 -0.022913 8C 2dxz 0.094198 0.106729 0.058069 0.087381 -0.045011 -0.005444 8C 2dyz -0.056454 -0.069978 0.014605 -0.026839 0.052086 -0.056722 8C 2dx2y2 0.107762 0.104179 0.133157 0.107320 0.083082 0.056318 8C 2dxy 0.151343 0.154916 0.173013 0.153661 0.075948 0.050345 8C 1f0 -0.107694 -0.112524 -0.100232 -0.102032 -0.030493 -0.037861 8C 1f+1 -0.013263 -0.015396 -0.008417 -0.013173 0.004609 0.001547 8C 1f-1 0.071903 0.078802 0.059021 0.070420 -0.011303 0.001595 8C 1f+2 0.018488 0.021092 0.007820 0.010845 -0.000985 0.023278 8C 1f-2 0.070775 0.068598 0.047668 0.055457 0.026636 0.051555 8C 1f+3 -0.020301 -0.019788 -0.015341 -0.017644 -0.001244 -0.007267 8C 1f-3 -0.042198 -0.043035 -0.041112 -0.044541 -0.004003 0.006955 9C 1s -0.003880 -0.003814 0.004771 0.004209 -0.000780 -0.000486 9C 2s -0.007351 -0.007043 0.008765 0.007743 -0.000631 -0.001407 9C 3s 0.044017 0.049396 0.007938 -0.011770 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0.034580 1Cr 1f0 0.028894 -0.008365 -0.010220 -0.008162 0.006433 -0.003841 1Cr 1f+1 -0.006299 -0.016022 0.004957 -0.005235 -0.007273 0.000134 1Cr 1f-1 0.017669 -0.058023 0.006202 -0.025904 -0.011084 -0.007732 1Cr 1f+2 0.033315 0.038939 0.001476 0.011278 0.025694 0.011499 1Cr 1f-2 0.035781 -0.013667 0.003668 -0.008913 0.009343 0.003207 1Cr 1f+3 -0.031391 -0.008895 0.011410 0.002336 -0.013361 0.002371 1Cr 1f-3 0.017263 -0.011669 0.003724 -0.010239 0.005266 0.002307 2C 1s -0.000895 0.008825 -0.006966 0.012888 0.003152 -0.009872 2C 2s -0.001314 0.015485 -0.012145 0.023605 0.006249 -0.019205 2C 3s -0.026497 -0.048254 0.005539 -0.000587 0.032719 0.031495 2C 4s 0.260556 -0.605969 0.644189 -1.058011 -0.287172 0.571489 2C 5s 0.064425 0.232059 -0.563407 1.168279 0.618462 -1.271433 2C 1pz -0.001679 -0.031329 0.017405 -0.038451 -0.007161 0.038556 2C 1px -0.004810 0.054200 -0.029286 0.000727 -0.037820 0.031659 2C 1py -0.009457 0.049337 -0.025320 -0.039664 -0.073088 0.080129 2C 2pz 0.134304 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0.068607 -0.005297 2C 1f0 -0.011268 0.117138 -0.053440 -0.021317 -0.110504 0.086584 2C 1f+1 0.006193 -0.108679 0.072675 -0.112934 -0.005529 0.067046 2C 1f-1 0.004243 0.015495 0.001286 -0.035743 -0.033578 0.037696 2C 1f+2 -0.011677 0.066349 -0.059549 0.086380 0.014231 -0.056462 2C 1f-2 0.015063 -0.167842 0.098149 -0.076493 0.061164 -0.009049 2C 1f+3 0.001723 -0.036504 0.019181 -0.017276 0.003992 -0.001267 2C 1f-3 -0.011945 0.096435 -0.057035 -0.005965 -0.078021 0.064219 3C 1s -0.001455 0.001000 -0.002265 -0.005151 0.017338 -0.009778 3C 2s -0.003932 0.001891 -0.003482 -0.009344 0.032537 -0.018764 3C 3s 0.041174 -0.021538 -0.012237 0.009871 -0.087670 0.120468 3C 4s 0.246051 0.039886 0.100561 0.410355 -1.359685 0.392968 3C 5s -0.908158 0.125152 0.263074 -0.248708 1.810975 -0.998873 3C 1pz -0.051218 -0.002650 0.027069 0.008622 0.023569 -0.018858 3C 1px 0.090082 -0.000302 -0.058152 -0.007312 -0.068348 0.052041 3C 1py 0.047653 0.005136 -0.031036 -0.013793 0.007117 -0.000256 3C 2pz -0.042952 0.054088 -0.020924 -0.001643 0.093380 -0.252025 3C 2px -0.048995 -0.005749 0.078123 0.206920 -0.447153 0.141828 3C 2py 0.050982 -0.033827 -0.028271 -0.046365 0.143245 0.189041 3C 3pz -0.077405 0.012503 0.022509 -0.009575 0.120355 -0.050055 3C 3px 0.050319 0.028146 -0.001542 -0.051945 0.119188 -0.090107 3C 3py 0.079075 -0.034561 -0.028460 0.007790 -0.171503 0.067490 3C 1dz2 0.012645 0.002852 -0.014104 -0.012420 0.016914 -0.008831 3C 1dxz -0.095674 -0.004268 0.064981 0.022171 0.006053 -0.024232 3C 1dyz -0.066505 0.002334 0.032382 -0.016629 0.123852 -0.069431 3C 1dx2y2 -0.005761 -0.001931 0.013221 0.004855 -0.011717 0.011893 3C 1dxy 0.102983 0.000611 -0.058335 -0.024942 -0.044177 0.046583 3C 2dz2 0.065645 0.006044 -0.061682 -0.043737 0.039118 -0.011588 3C 2dxz -0.212426 -0.004393 0.162286 0.054777 0.021029 -0.081224 3C 2dyz -0.207734 -0.014030 0.143762 0.005035 0.204786 -0.064300 3C 2dx2y2 -0.060335 -0.015748 0.070065 0.042248 -0.061804 0.068595 3C 2dxy 0.249979 -0.008608 -0.167112 -0.077638 -0.087269 0.132790 3C 1f0 0.064760 -0.004297 -0.030889 -0.008817 -0.067404 0.057190 3C 1f+1 0.028248 -0.000856 -0.015254 0.007152 -0.053495 0.037660 3C 1f-1 -0.077622 -0.007198 0.061716 0.034862 -0.001032 0.002316 3C 1f+2 -0.121112 -0.006077 0.081744 0.024937 0.051901 -0.031134 3C 1f-2 0.081697 0.012968 -0.101198 -0.084977 0.166748 -0.084676 3C 1f+3 -0.031531 -0.008870 0.038280 0.035000 -0.082186 0.046512 3C 1f-3 -0.157078 -0.006898 0.114488 0.033503 0.040014 -0.042366 4C 1s -0.000561 0.001078 -0.001680 0.007509 0.005089 -0.007792 4C 2s -0.001339 0.001861 -0.003376 0.016662 0.011644 -0.017353 4C 3s 0.046067 -0.040952 0.101963 -0.364753 -0.233934 0.279158 4C 4s -0.180834 0.121203 -0.394793 1.324540 0.845255 -0.872431 4C 5s 0.036890 -0.125983 0.209073 -0.479219 -0.273411 0.490131 4C 1pz -0.005738 0.018495 -0.016782 0.002164 -0.007129 0.005370 4C 1px 0.000996 -0.044431 0.039058 0.002767 0.004836 -0.002086 4C 1py -0.004219 -0.004641 0.005447 -0.002277 -0.000501 0.006978 4C 2pz 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2pz 0.044464 -0.003407 0.055230 0.057738 -0.185811 -0.016406 6C 2px 0.062510 -0.003923 0.010757 0.261469 -0.315196 -0.046038 6C 2py -0.065967 0.012253 -0.084635 -0.098622 0.333508 0.067388 6C 3pz 0.270532 -0.095500 0.190809 -0.013162 0.480724 0.207053 6C 3px -0.114037 -0.053794 -0.381343 -0.123270 0.250348 0.079392 6C 3py -0.300880 0.108657 -0.148796 0.081833 -0.600312 -0.276239 6C 1dz2 0.002438 0.002225 0.006406 0.010160 -0.024956 -0.022142 6C 1dxz 0.011549 0.005379 0.012527 0.021513 -0.035414 -0.025966 6C 1dyz 0.007120 0.001928 0.001753 0.006743 -0.017177 0.007039 6C 1dx2y2 -0.002289 -0.007903 -0.007212 -0.007602 0.044285 0.038730 6C 1dxy -0.006892 -0.001563 -0.005460 -0.014666 0.029949 0.022255 6C 2dz2 0.267318 0.020407 0.194537 0.110998 -0.026041 0.022690 6C 2dxz -0.231805 -0.031508 -0.183919 -0.132521 0.022802 0.013244 6C 2dyz -0.214724 0.005887 -0.178182 -0.162643 0.186307 -0.073572 6C 2dx2y2 -0.395145 -0.016101 -0.283364 -0.216318 0.066651 -0.044099 6C 2dxy 0.399419 0.023535 0.300704 0.204141 -0.040589 -0.016863 6C 1f0 -0.069226 -0.007561 -0.062898 -0.048666 0.098161 0.037389 6C 1f+1 0.083402 0.011781 0.078077 0.056987 -0.064371 -0.030233 6C 1f-1 -0.128788 -0.012211 -0.105240 -0.076127 0.063952 0.021176 6C 1f+2 -0.082858 -0.008738 -0.084599 -0.077910 0.150222 0.069396 6C 1f-2 0.200788 0.005001 0.145396 0.012573 0.154063 0.098727 6C 1f+3 0.037986 0.003210 0.050083 0.051168 -0.147755 -0.073290 6C 1f-3 -0.101612 -0.008709 -0.092944 -0.053655 0.080379 0.036817 7C 1s -0.000562 0.001067 0.001685 -0.007431 -0.004639 -0.008035 7C 2s -0.001340 0.001841 0.003382 -0.016491 -0.010642 -0.017899 7C 3s 0.046113 -0.040354 -0.102136 0.362012 0.217728 0.290471 7C 4s -0.181038 0.118954 0.395295 -1.315991 -0.794492 -0.913018 7C 5s 0.037031 -0.124566 -0.209577 0.475910 0.245840 0.503524 7C 1pz 0.005749 -0.018404 -0.016882 0.002253 -0.006836 -0.005826 7C 1px -0.001024 0.044230 0.039301 0.002687 0.004773 0.002353 7C 1py 0.004214 0.004621 0.005474 -0.002211 -0.000102 -0.006810 7C 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-0.119209 0.150172 -0.210694 -0.068454 7C 1f0 -0.011498 0.102454 0.062895 -0.091827 0.011918 -0.050347 7C 1f+1 0.009787 -0.078011 -0.030008 -0.067260 -0.098041 -0.118307 7C 1f-1 -0.013223 0.141548 0.116484 -0.284169 -0.103590 -0.252607 7C 1f+2 -0.005300 0.080349 0.031390 0.137755 0.157305 0.196335 7C 1f-2 0.008812 -0.179699 -0.098712 0.005421 -0.122582 -0.096962 7C 1f+3 -0.009490 0.044657 0.040446 -0.039646 0.000148 -0.023866 7C 1f-3 -0.012307 0.142689 0.104505 -0.100469 0.023993 -0.032908 8C 1s -0.001461 0.000994 0.002265 0.005183 -0.016779 -0.011114 8C 2s -0.003943 0.001884 0.003481 0.009404 -0.031465 -0.021271 8C 3s 0.041197 -0.021649 0.012176 -0.010528 0.080894 0.126274 8C 4s 0.246382 0.040086 -0.099820 -0.410061 1.336486 0.505838 8C 5s -0.908116 0.126820 -0.263464 0.250986 -1.753482 -1.150082 8C 1pz 0.051193 0.002529 0.027127 0.008517 0.022455 0.021310 8C 1px -0.090037 0.000554 -0.058242 -0.007136 -0.065353 -0.058535 8C 1py -0.047616 -0.005002 -0.031099 -0.013765 0.007136 0.000142 8C 2pz 0.043017 -0.054220 -0.021188 -0.003496 0.079213 0.254794 8C 2px 0.048805 0.005795 0.078098 0.207053 -0.438923 -0.173772 8C 2py -0.050967 0.034107 -0.028090 -0.044487 0.153658 -0.173746 8C 3pz 0.077401 -0.012609 0.022523 -0.009486 0.117477 0.060213 8C 3px -0.050278 -0.028291 -0.001711 -0.052229 0.114153 0.097717 8C 3py -0.079068 0.034739 -0.028363 0.007721 -0.167586 -0.081220 8C 1dz2 0.012627 0.002811 0.014126 0.012461 -0.016412 -0.009837 8C 1dxz -0.095606 -0.003987 -0.065086 -0.022035 -0.004648 -0.025934 8C 1dyz -0.066501 0.002472 -0.032457 0.016811 -0.119854 -0.080092 8C 1dx2y2 -0.005744 -0.001902 -0.013239 -0.004954 0.011036 0.012280 8C 1dxy 0.102928 0.000360 0.058427 0.024701 0.041472 0.051183 8C 2dz2 0.065569 0.005862 0.061765 0.043790 -0.038481 -0.012820 8C 2dxz -0.212268 -0.003695 -0.162493 -0.054334 -0.016405 -0.085326 8C 2dyz -0.207617 -0.013427 -0.144056 -0.005165 -0.200930 -0.084266 8C 2dx2y2 -0.060240 -0.015578 -0.070197 -0.042741 0.057953 0.070529 8C 2dxy 0.249822 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-0.085265 0.084458 -0.068454 -0.006289 9C 1f0 0.011252 -0.116659 -0.054062 -0.020441 -0.105696 -0.090414 9C 1f+1 -0.006205 0.108097 0.073246 -0.112526 -0.001610 -0.068837 9C 1f-1 -0.004247 -0.015474 0.001190 -0.035387 -0.031450 -0.038813 9C 1f+2 0.011698 -0.065906 -0.059880 0.085997 0.010969 0.057800 9C 1f-2 -0.015073 0.167041 0.099046 -0.076786 0.060844 0.009651 9C 1f+3 -0.001730 0.036358 0.019386 -0.017329 0.003984 0.000876 9C 1f-3 0.011951 -0.095934 -0.057544 -0.005309 -0.074475 -0.066598 10H 1s 0.001304 0.003442 -0.032120 0.116566 0.075948 -0.128178 10H 2s 0.004449 0.014688 -0.028114 0.296326 0.183123 -0.308902 10H 3s 0.015182 -0.157931 0.092431 -0.187602 -0.028998 0.137077 10H 1pz -0.002570 0.000730 -0.010041 0.044529 0.026213 -0.042078 10H 1px 0.000198 -0.009382 0.015099 -0.050996 -0.026813 0.053551 10H 1py -0.005432 0.002502 0.002298 -0.029050 -0.030630 0.040930 11H 1s -0.002381 0.071261 -0.055973 0.079789 0.025025 -0.051979 11H 2s 0.008851 0.075759 -0.081658 0.125025 0.076729 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0.012438 0.000393 -0.038973 -0.005390 3C 1f-3 -0.114326 0.065340 0.003532 -0.008769 0.022278 -0.014196 4C 1s 0.002887 -0.007553 -0.000557 -0.003023 -0.009278 -0.000217 4C 2s 0.006952 -0.016023 0.000061 -0.006780 -0.017477 0.000229 4C 3s -0.142712 0.274737 0.004648 0.129296 0.163347 -0.019628 4C 4s 0.542251 -0.880702 -0.033958 -0.443058 -0.347219 0.077924 4C 5s -0.161952 -0.126208 -0.072160 0.131825 0.011391 -0.110372 4C 1pz 0.003292 0.005532 0.000925 -0.008732 0.005065 0.014113 4C 1px 0.000519 0.000736 -0.002047 0.014295 -0.009189 -0.029518 4C 1py -0.007293 0.006889 -0.002594 -0.000086 0.000952 -0.005701 4C 2pz -0.247220 0.258948 0.145369 0.100766 0.290735 -0.122095 4C 2px 0.157338 0.095460 -0.230297 0.184148 0.000249 0.225364 4C 2py -0.057952 0.183988 -0.006814 0.128953 0.148686 0.021901 4C 3pz 0.229170 -0.507639 0.181696 -0.259180 -0.192836 0.075452 4C 3px -0.163018 -0.078473 0.082205 -0.104263 0.019671 0.011722 4C 3py 0.076041 -0.336385 0.131728 -0.174846 -0.085566 0.040081 4C 1dz2 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0.015448 -0.015720 0.016780 -0.009913 4C 1f-3 0.053815 0.008512 0.020750 -0.020481 -0.032755 -0.009698 5C 1s -0.005761 0.010725 0.001071 0.000335 -0.009124 -0.000509 5C 2s -0.012803 0.022787 0.001980 0.001125 -0.017397 -0.000413 5C 3s 0.355392 -0.428356 -0.041840 -0.030380 0.205874 0.031334 5C 4s -1.372830 1.412002 0.111380 0.104473 -0.582912 -0.147046 5C 5s 0.759644 -0.611123 -0.090776 0.015313 -0.128184 -0.036030 5C 1pz -0.009548 -0.002150 0.006494 0.000528 0.011265 0.020595 5C 1px 0.017431 -0.008425 0.007777 -0.005577 -0.014601 -0.037835 5C 1py 0.003735 0.007101 -0.007048 -0.003678 -0.011952 -0.013444 5C 2pz 0.406454 -0.340975 -0.145170 0.014582 0.124943 -0.166087 5C 2px -0.095027 -0.260621 -0.012870 -0.082225 0.058127 0.284882 5C 2py -0.471829 0.479758 0.164164 -0.006919 -0.144495 0.136360 5C 3pz -0.455963 0.723236 -0.020430 0.002582 -0.084193 -0.014994 5C 3px -0.141316 0.394863 -0.009163 0.052407 -0.049352 0.025794 5C 3py 0.601038 -0.974072 0.026058 0.025214 0.100140 0.007517 5C 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35O 2dxz 0.007421 0.002109 0.005095 0.009026 -0.005117 0.002324 35O 2dyz -0.015227 -0.001418 0.003889 0.006089 -0.008884 -0.000053 35O 2dx2y2 0.004638 0.004111 0.011126 0.005062 0.009840 -0.013771 35O 2dxy 0.002417 0.006228 0.011986 0.014658 0.004312 -0.014852 35O 1f0 -0.069801 -0.037847 0.013279 0.017895 0.049233 -0.005681 35O 1f+1 -0.083196 -0.027860 -0.006513 -0.020663 -0.080391 -0.003679 35O 1f-1 -0.173752 -0.037628 0.015410 -0.020182 -0.037466 -0.007144 35O 1f+2 0.281034 0.134153 -0.028430 -0.018151 -0.025626 0.007584 35O 1f-2 -0.189500 -0.076187 0.003997 -0.016155 -0.073841 0.006639 35O 1f+3 0.094526 0.078063 -0.021618 -0.029817 -0.068992 -0.005312 35O 1f-3 0.140091 0.078537 -0.015150 -0.028763 -0.022180 -0.014171 648 649 650 651 652 653 5.83359 5.83946 5.86735 5.87383 6.02141 6.02834 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000317 0.000346 -0.003591 -0.001155 -0.000147 0.000373 0Cr 2s -0.000833 0.001271 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0.031685 0.085385 -0.001553 0.004347 0.053200 2C 4s 0.696427 -0.259134 -0.597750 0.094834 0.082059 -0.273709 2C 5s -0.445749 0.209253 0.746687 -1.168210 0.572560 1.070262 2C 1pz 0.020498 -0.012354 -0.023889 0.018382 0.011319 0.009417 2C 1px -0.012157 0.008497 0.011036 -0.005820 0.002103 0.001042 2C 1py -0.020836 0.004137 0.014230 -0.009539 -0.023792 -0.004297 2C 2pz 0.879427 -0.385112 -0.847891 0.346735 0.239389 -0.023921 2C 2px -0.030546 0.066979 0.060218 -0.050192 0.043564 0.005950 2C 2py 0.208614 -0.140144 -0.203918 -0.000038 -0.060748 -0.094575 2C 3pz -0.151573 0.076114 0.260884 -0.303057 0.067489 0.200249 2C 3px 0.021699 -0.011502 -0.036318 0.007505 -0.017553 -0.055378 2C 3py -0.015934 0.046485 0.067463 -0.110259 0.103062 0.071799 2C 1dz2 -0.036731 0.019272 0.036371 -0.030885 -0.013097 -0.005869 2C 1dxz 0.033264 -0.024959 -0.037414 0.017915 -0.017222 -0.008755 2C 1dyz -0.037871 0.016925 0.034300 -0.037422 -0.000437 0.002619 2C 1dx2y2 -0.063980 0.017658 0.060242 -0.033448 -0.064741 -0.025986 2C 1dxy 0.000582 0.006192 0.001549 -0.003084 0.018192 0.006588 2C 2dz2 0.044819 -0.005760 -0.034205 -0.008809 -0.006441 -0.019123 2C 2dxz 0.200051 -0.117434 -0.212346 0.102837 0.000015 -0.004767 2C 2dyz 0.095088 -0.047185 -0.079497 0.010597 0.025692 -0.025248 2C 2dx2y2 -0.259958 0.110803 0.261818 -0.141943 -0.147561 -0.050532 2C 2dxy 0.017821 0.009090 -0.000771 0.007280 0.035952 0.009884 2C 1f0 -0.072313 0.029514 0.070070 -0.044920 -0.075233 -0.033656 2C 1f+1 -0.126094 0.059300 0.130512 -0.081291 -0.053623 -0.018273 2C 1f-1 -0.007781 0.011661 0.008484 -0.012140 0.013043 -0.006397 2C 1f+2 0.097417 -0.054924 -0.099250 0.067226 0.007522 0.011821 2C 1f-2 -0.009056 0.005722 0.008340 -0.010502 0.013121 0.004141 2C 1f+3 0.007148 -0.017537 -0.013034 0.006863 -0.057254 -0.025741 2C 1f-3 -0.103211 0.052401 0.107852 -0.066398 0.023683 0.025148 3C 1s -0.006577 -0.010287 -0.006274 -0.010385 -0.002279 -0.002632 3C 2s -0.009893 -0.015342 -0.009571 -0.015449 -0.003798 -0.003831 3C 3s 0.101971 0.139336 0.124359 0.099850 0.049952 0.005257 3C 4s -0.173318 -0.192216 -0.309185 0.067392 -0.052413 0.234629 3C 5s -0.097762 -0.219968 -0.328927 0.711683 -0.390794 -0.531908 3C 1pz -0.028614 -0.050431 -0.028557 -0.050127 -0.014627 -0.020049 3C 1px 0.026193 0.044861 0.027139 0.038221 0.000413 -0.002779 3C 1py 0.020713 0.038812 0.022197 0.040784 -0.006361 -0.001322 3C 2pz -0.471464 -0.691086 -0.531299 -0.603215 -0.278643 -0.193124 3C 2px -0.002987 0.060218 -0.010343 0.101491 -0.051826 0.007901 3C 2py 0.425399 0.738504 0.555836 0.570457 0.030440 -0.102476 3C 3pz 0.075429 0.081996 0.045236 0.267063 0.022176 0.006100 3C 3px -0.025005 -0.010662 -0.060283 0.009427 -0.018068 0.003212 3C 3py -0.036069 -0.095650 -0.053243 -0.269935 0.120047 0.106259 3C 1dz2 -0.005250 -0.010252 -0.003494 -0.011748 0.022870 0.027634 3C 1dxz -0.023505 -0.054821 -0.033507 -0.040336 0.037242 0.047081 3C 1dyz -0.048592 -0.081074 -0.039875 -0.087865 -0.011742 -0.016331 3C 1dx2y2 0.012257 0.013189 0.013049 0.007334 0.045678 0.052460 3C 1dxy 0.049906 0.073089 0.050756 0.062041 0.049873 0.051869 3C 2dz2 -0.024751 -0.032495 -0.033458 -0.037167 0.002216 0.000375 3C 2dxz -0.129911 -0.231010 -0.163592 -0.200746 0.033218 0.062111 3C 2dyz -0.010310 -0.033470 -0.007301 -0.069913 -0.011816 -0.051404 3C 2dx2y2 0.099257 0.168790 0.120589 0.140760 0.085065 0.068524 3C 2dxy 0.172324 0.259166 0.186805 0.237443 0.129583 0.110392 3C 1f0 0.059641 0.087162 0.059494 0.085542 0.075924 0.080744 3C 1f+1 0.060802 0.086972 0.062735 0.096649 0.070603 0.076170 3C 1f-1 0.022375 0.028172 0.024868 0.033793 -0.020157 -0.027226 3C 1f+2 -0.013961 -0.026607 -0.008427 -0.022966 -0.035877 -0.046903 3C 1f-2 -0.092845 -0.149449 -0.088299 -0.159159 -0.020470 -0.030773 3C 1f+3 0.075859 0.116043 0.073684 0.129202 0.002102 0.004830 3C 1f-3 -0.046732 -0.092983 -0.053550 -0.089349 0.077137 0.092053 4C 1s -0.024738 0.012121 0.022933 -0.010213 -0.000473 0.004847 4C 2s -0.045963 0.022015 0.041887 -0.018092 -0.001425 0.007488 4C 3s 0.181810 -0.007256 -0.098689 -0.067470 -0.003180 -0.126140 4C 4s 0.401985 -0.586761 -0.702239 0.832580 0.046979 0.421375 4C 5s 0.187832 -0.193806 -0.065279 0.152879 -0.206424 -0.509580 4C 1pz -0.016923 0.016708 0.034673 -0.027067 -0.014566 -0.008925 4C 1px -0.006166 0.000392 0.004441 -0.008249 -0.013597 -0.003079 4C 1py -0.019291 0.010475 0.024184 -0.020986 -0.003207 -0.001198 4C 2pz 1.250205 -0.706009 -1.347891 0.699184 0.115248 -0.113869 4C 2px 0.138384 -0.089561 -0.086445 0.064737 -0.060117 -0.009954 4C 2py 0.751110 -0.389244 -0.768904 0.393996 0.238346 0.027691 4C 3pz -0.150788 0.102493 0.387254 -0.876379 0.352413 0.361302 4C 3px -0.076443 0.103694 0.093017 -0.165247 0.051644 0.058783 4C 3py -0.138709 0.061785 0.256118 -0.574833 0.067445 0.167068 4C 1dz2 0.143482 -0.085660 -0.145884 0.096042 -0.042694 -0.020092 4C 1dxz 0.040843 -0.030813 -0.041866 0.030779 -0.031041 -0.000225 4C 1dyz 0.207116 -0.103575 -0.211176 0.125908 0.053878 0.016377 4C 1dx2y2 -0.046184 0.010440 0.043628 -0.034424 -0.051886 -0.040210 4C 1dxy 0.043829 -0.027749 -0.048765 0.026450 -0.011465 -0.013066 4C 2dz2 -0.294335 0.177064 0.256018 -0.111458 -0.107879 -0.041266 4C 2dxz -0.242714 0.157926 0.259571 -0.118653 -0.062792 -0.021811 4C 2dyz -0.246381 0.098024 0.214023 -0.088564 -0.009910 0.033844 4C 2dx2y2 0.366056 -0.218709 -0.345915 0.181604 0.022470 0.033154 4C 2dxy 0.112627 -0.092167 -0.087267 0.063675 0.000202 0.039878 4C 1f0 -0.068364 0.047965 0.072628 -0.050713 0.038915 0.021481 4C 1f+1 -0.186677 0.124185 0.193551 -0.129645 0.096455 0.049927 4C 1f-1 0.051388 -0.023541 -0.053511 -0.003449 -0.003734 -0.012049 4C 1f+2 0.150010 -0.086086 -0.151679 0.110495 0.003331 -0.008597 4C 1f-2 0.051345 -0.037705 -0.051925 0.031065 -0.119544 -0.060118 4C 1f+3 0.041902 -0.001447 -0.040704 0.012551 0.154020 0.065307 4C 1f-3 -0.149715 0.072879 0.143220 -0.084178 -0.155123 -0.066766 5C 1s 0.015878 0.023483 0.016296 0.019919 0.000280 -0.001327 5C 2s 0.029795 0.043287 0.030315 0.036130 0.001181 -0.001706 5C 3s -0.164233 -0.093302 -0.156630 0.003069 -0.012528 0.059081 5C 4s 0.003252 -0.729960 -0.062539 -0.993577 0.050395 -0.217119 5C 5s 0.054929 -0.084828 0.200450 0.027742 0.134982 0.294586 5C 1pz -0.001347 0.016976 0.009610 0.022138 0.015276 0.016181 5C 1px 0.016540 0.019910 0.017842 0.033859 0.012645 0.015365 5C 1py -0.007231 -0.026497 -0.013950 -0.035377 -0.001849 0.007761 5C 2pz -0.474394 -0.915820 -0.624134 -0.867600 0.110195 0.225460 5C 2px -0.257912 -0.455385 -0.268436 -0.345889 -0.084562 0.005184 5C 2py 0.637648 1.123677 0.783131 1.068987 0.337365 0.236434 5C 3pz 0.022311 0.052824 -0.100615 0.560563 -0.300424 -0.191611 5C 3px 0.035430 0.088421 -0.041301 0.389515 -0.131993 -0.123607 5C 3py -0.072539 -0.047691 0.148221 -0.771437 0.109307 0.052818 5C 1dz2 0.009000 -0.000151 0.007574 0.000058 0.112206 0.127317 5C 1dxz -0.036793 -0.077940 -0.037911 -0.074668 0.039347 0.040640 5C 1dyz 0.125272 0.209450 0.133513 0.215085 -0.020792 -0.025110 5C 1dx2y2 0.060205 0.074389 0.052498 0.096665 0.086387 0.100005 5C 1dxy 0.065540 0.106846 0.065593 0.111795 0.019743 0.014523 5C 2dz2 0.063474 0.182757 0.080142 0.101018 0.093191 0.110093 5C 2dxz 0.146144 0.330573 0.193229 0.252779 0.043437 0.034315 5C 2dyz -0.103873 -0.126694 -0.112304 -0.070303 -0.064356 -0.006454 5C 2dx2y2 -0.219971 -0.427043 -0.232750 -0.314274 -0.019380 0.026350 5C 2dxy -0.132118 -0.238284 -0.177950 -0.209131 -0.026327 -0.003353 5C 1f0 0.075545 0.139507 0.093963 0.125049 -0.081608 -0.093102 5C 1f+1 0.073883 0.164248 0.082041 0.157755 -0.242452 -0.284657 5C 1f-1 0.027196 0.052994 0.034815 0.043233 -0.077596 -0.099112 5C 1f+2 0.014175 0.001193 0.019274 -0.018589 0.199585 0.220727 5C 1f-2 -0.042400 -0.083291 -0.039401 -0.100901 -0.035864 -0.044954 5C 1f+3 0.061895 0.121554 0.055176 0.118959 0.059859 0.071637 5C 1f-3 -0.108580 -0.153666 -0.102884 -0.163799 -0.248860 -0.280641 6C 1s -0.015887 -0.023456 0.016310 0.019934 0.000299 0.001326 6C 2s -0.029814 -0.043238 0.030341 0.036158 0.001209 0.001700 6C 3s 0.164679 0.092949 -0.156564 0.002897 -0.013025 -0.059009 6C 4s -0.004922 0.730340 -0.063573 -0.993495 0.052009 0.216779 6C 5s -0.055356 0.085272 0.200229 0.027811 0.132517 -0.295362 6C 1pz -0.001366 0.016984 -0.009641 -0.022134 -0.015186 0.016266 6C 1px 0.016545 0.019849 -0.017846 -0.033872 -0.012573 0.015441 6C 1py -0.007205 -0.026493 0.013979 0.035381 0.001880 0.007754 6C 2pz -0.474510 -0.914984 0.624914 0.867996 -0.108796 0.226189 6C 2px -0.258158 -0.454744 0.268749 0.346139 0.084511 0.004783 6C 2py 0.637842 1.122570 -0.783925 -1.069571 -0.336459 0.238340 6C 3pz 0.021224 0.053216 0.100499 -0.560563 0.299096 -0.193309 6C 3px 0.034717 0.088659 0.041173 -0.389520 0.131145 -0.124353 6C 3py -0.071004 -0.048268 -0.148220 0.771522 -0.108631 0.053394 6C 1dz2 -0.009015 0.000158 0.007545 0.000080 0.111574 -0.127971 6C 1dxz 0.036771 0.077898 -0.037993 -0.074699 0.039178 -0.040882 6C 1dyz -0.125260 -0.209252 0.133668 0.215195 -0.020617 0.025236 6C 1dx2y2 -0.060178 -0.074318 0.052518 0.096726 0.085860 -0.100524 6C 1dxy -0.065519 -0.106766 0.065669 0.111855 0.019658 -0.014642 6C 2dz2 -0.063513 -0.182612 0.080340 0.101060 0.092571 -0.110611 6C 2dxz -0.146185 -0.330343 0.193542 0.252893 0.043267 -0.034541 6C 2dyz 0.104079 0.126451 -0.112352 -0.070404 -0.064326 0.006805 6C 2dx2y2 0.220050 0.426668 -0.233058 -0.314477 -0.019467 -0.026262 6C 2dxy 0.132186 0.238099 -0.178139 -0.209250 -0.026370 0.003496 6C 1f0 0.075590 0.139367 -0.094087 -0.125117 0.081100 -0.093595 6C 1f+1 0.073839 0.164125 -0.082219 -0.157803 0.240966 -0.286080 6C 1f-1 0.027210 0.052945 -0.034863 -0.043247 0.077081 -0.099570 6C 1f+2 0.014249 0.001157 -0.019232 0.018571 -0.198456 0.221907 6C 1f-2 -0.042306 -0.083267 0.039465 0.100935 0.035665 -0.045170 6C 1f+3 0.061826 0.121489 -0.055270 -0.119016 -0.059501 0.071972 6C 1f-3 -0.108559 -0.153516 0.102942 0.163912 0.247463 -0.282104 7C 1s 0.024666 -0.012072 0.023023 -0.010258 -0.000495 -0.004844 7C 2s 0.045834 -0.021925 0.042054 -0.018176 -0.001459 -0.007480 7C 3s -0.181724 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35O 1f0 0.156336 -0.083808 0.163936 -0.099749 0.000656 -0.004525 35O 1f+1 -0.193041 0.113322 -0.208747 0.121715 -0.076861 0.059226 35O 1f-1 -0.107299 0.064909 -0.095993 0.080818 -0.061942 0.036184 35O 1f+2 -0.078512 0.057936 -0.088249 0.031312 -0.120714 0.059546 35O 1f-2 -0.234775 0.116262 -0.238144 0.170653 0.031727 -0.005015 35O 1f+3 -0.179248 0.080614 -0.184520 0.091662 0.169380 -0.066928 35O 1f-3 -0.088404 0.033566 -0.079919 0.020615 0.006674 0.015927 654 655 656 657 658 659 6.04977 6.06160 6.10556 6.11545 6.12250 6.12522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000444 -0.000170 0.000033 0.002018 0.000184 0.000123 0Cr 2s -0.001688 -0.001631 0.000274 0.008090 0.000787 0.000758 0Cr 3s -0.009410 -0.005287 0.000974 0.043669 0.004052 0.003125 0Cr 4s 0.027161 0.024406 -0.003669 -0.120287 -0.013509 -0.011118 0Cr 5s -0.144340 -0.092483 0.049653 0.444007 0.092249 0.081242 0Cr 6s -0.006286 -0.053380 -0.007569 -0.138355 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0Cr 2dxz 0.022422 0.002530 -0.031702 -0.020788 -0.006811 0.003508 0Cr 2dyz 0.001181 -0.002578 0.000002 0.050239 -0.015115 0.041578 0Cr 2dx2y2 0.027839 0.010806 0.000893 0.018855 -0.018170 0.008756 0Cr 2dxy -0.012564 -0.003490 -0.031747 0.028433 0.045203 0.021938 0Cr 3dz2 0.104895 -0.087278 -0.073681 -0.042906 -0.029163 -0.109315 0Cr 3dxz -0.034460 -0.063763 0.182472 0.032497 0.056327 -0.016706 0Cr 3dyz 0.049161 0.015388 0.029749 -0.202809 0.042102 -0.201458 0Cr 3dx2y2 -0.098049 -0.062968 -0.004482 -0.048350 0.080991 0.019534 0Cr 3dxy 0.018752 0.012638 0.156012 -0.094154 -0.238875 -0.067176 0Cr 4pz -0.330409 0.048474 -0.332375 0.101387 -0.159746 0.098344 0Cr 4px -0.079640 -0.035734 -0.079654 -0.597567 -0.125603 -0.117095 0Cr 4py 0.184097 -0.011108 -0.175737 -0.112489 0.328450 -0.010457 0Cr 4dz2 0.024943 -0.026636 0.005494 0.053469 0.007756 -0.025338 0Cr 4dxz -0.018255 -0.031488 0.031499 0.065856 0.015068 -0.004828 0Cr 4dyz 0.035474 0.025523 0.008079 -0.001623 0.017998 -0.014890 0Cr 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-0.034409 0.028658 0.006626 0.006033 -0.002123 0.005924 2C 2pz 0.254135 -0.245505 0.416694 0.357714 -0.082872 0.037980 2C 2px 0.041537 -0.100414 -0.568470 -0.400482 0.071596 -0.181106 2C 2py -0.285872 0.306031 -0.069007 -0.102709 -0.020320 -0.008663 2C 3pz 0.015069 -0.019153 0.030119 -0.014126 -0.017177 0.010245 2C 3px -0.038926 0.046502 0.031904 0.115773 0.006759 0.023804 2C 3py 0.103886 -0.095526 -0.001836 -0.007875 -0.005801 -0.022599 2C 1dz2 -0.032944 0.025697 -0.031720 -0.019919 0.002846 -0.008302 2C 1dxz -0.033379 0.037020 0.122034 0.088190 -0.018460 0.035404 2C 1dyz -0.005613 0.005383 0.008601 0.000707 -0.002232 0.003587 2C 1dx2y2 -0.122130 0.109956 -0.032630 -0.021425 0.001235 -0.000736 2C 1dxy 0.032348 -0.029725 0.002781 0.001763 -0.000002 -0.003220 2C 2dz2 -0.022028 -0.013144 0.073340 0.074001 -0.024381 0.009858 2C 2dxz -0.011926 0.018564 0.115276 0.100682 -0.018295 0.036794 2C 2dyz -0.032156 0.049538 0.015447 -0.018311 -0.014423 -0.000554 2C 2dx2y2 -0.226968 0.194153 -0.143615 -0.132074 0.015055 -0.009756 2C 2dxy 0.052840 -0.065480 -0.130066 -0.049163 0.020190 -0.043642 2C 1f0 -0.131093 0.103132 -0.065310 -0.033049 0.001551 -0.009975 2C 1f+1 -0.090540 0.072415 0.007317 -0.020183 0.000036 0.004941 2C 1f-1 0.013640 -0.012355 -0.036415 -0.040776 0.005492 -0.014843 2C 1f+2 0.027590 -0.020919 0.050044 0.005913 -0.002043 0.013395 2C 1f-2 0.020929 -0.016889 0.089147 0.083791 -0.014851 0.027619 2C 1f+3 -0.104847 0.097165 0.085924 0.079041 -0.016746 0.031902 2C 1f-3 0.043324 -0.038356 0.019638 0.023221 -0.003809 0.006928 3C 1s 0.001135 -0.001492 0.001321 0.002549 0.007994 -0.001441 3C 2s 0.002522 -0.002333 0.002168 0.004543 0.014007 -0.002391 3C 3s -0.039214 -0.006520 -0.010408 -0.050875 -0.117030 0.000525 3C 4s 0.063706 0.242203 -0.131474 -0.091279 -0.509422 0.233894 3C 5s -0.525582 -0.067836 0.061872 0.129112 0.703950 -0.152406 3C 1pz 0.003611 -0.010940 0.007578 0.012041 0.040105 -0.003838 3C 1px -0.001720 -0.003206 -0.008087 -0.018484 -0.053745 0.014647 3C 1py 0.000170 0.002535 -0.006632 -0.011747 -0.038871 0.014530 3C 2pz 0.116958 -0.111452 0.060910 0.216403 0.506889 -0.135895 3C 2px 0.009063 0.010414 -0.103573 -0.194613 -0.570263 0.127734 3C 2py -0.041708 -0.174609 -0.021429 -0.145116 -0.399331 -0.023493 3C 3pz -0.118045 0.048723 -0.001462 0.005770 0.040350 -0.056247 3C 3px 0.015822 0.023432 0.006998 0.031557 0.030396 -0.044648 3C 3py 0.091774 0.018353 0.015488 -0.002192 -0.008210 -0.055653 3C 1dz2 -0.008061 0.017813 0.000694 0.002234 0.007001 -0.003112 3C 1dxz -0.009875 0.034126 0.015601 0.036507 0.115062 -0.041127 3C 1dyz 0.009789 -0.012711 0.011826 0.020517 0.065340 -0.009869 3C 1dx2y2 -0.013277 0.032463 -0.006234 -0.012030 -0.031404 -0.002457 3C 1dxy -0.017394 0.033631 -0.018648 -0.037857 -0.110405 0.014231 3C 2dz2 0.004625 -0.029099 0.022265 0.057438 0.141120 -0.110309 3C 2dxz 0.003191 0.052716 0.011853 0.045015 0.143568 -0.013613 3C 2dyz -0.002399 -0.032695 0.019555 0.014286 0.057835 -0.034117 3C 2dx2y2 -0.024303 0.009543 -0.027471 -0.083299 -0.223067 -0.002524 3C 2dxy -0.040238 0.048995 -0.018204 -0.058581 -0.124654 0.081319 3C 1f0 -0.028416 0.043071 -0.011191 -0.017713 -0.052865 -0.047734 3C 1f+1 -0.026006 0.033176 -0.004905 -0.017830 -0.036368 0.090036 3C 1f-1 -0.001645 -0.009733 0.007299 0.009642 0.031604 0.011396 3C 1f+2 0.004966 -0.031748 0.018264 0.029904 0.099369 -0.004612 3C 1f-2 0.009561 -0.014270 0.009736 0.016532 0.055318 -0.033856 3C 1f+3 -0.011239 0.008927 0.007610 0.025836 0.062718 -0.103836 3C 1f-3 -0.017227 0.051740 0.019175 0.042619 0.136258 -0.046991 4C 1s -0.002321 0.001455 -0.000494 -0.000368 0.000207 0.000852 4C 2s -0.003979 0.002640 -0.002258 -0.001753 0.000792 0.000979 4C 3s -0.031890 0.007078 -0.008513 -0.000181 -0.017647 -0.021018 4C 4s 0.226972 -0.079942 0.046362 -0.006316 0.074980 0.043271 4C 5s -0.268260 0.211985 -0.129678 -0.003200 -0.021836 0.028181 4C 1pz -0.011789 -0.001349 -0.143426 -0.112657 0.020507 -0.043217 4C 1px -0.016378 0.026731 0.426310 0.336289 -0.063207 0.134030 4C 1py 0.009638 -0.000524 0.090055 0.070641 -0.012821 0.028983 4C 2pz -0.051591 0.099179 -0.527146 -0.350475 0.053955 -0.199712 4C 2px -0.118619 0.183462 2.109009 1.486921 -0.308606 0.575677 4C 2py 0.324840 -0.279519 0.588244 0.448115 -0.096598 0.115423 4C 3pz 0.236028 -0.218034 0.076632 0.024725 -0.022953 -0.017579 4C 3px 0.001477 -0.081343 0.103025 -0.011974 -0.080213 0.068088 4C 3py -0.033367 0.030111 0.090840 0.030359 -0.051352 0.041806 4C 1dz2 -0.100473 0.090827 -0.231116 -0.158264 0.032688 -0.065110 4C 1dxz -0.056871 0.066788 0.394336 0.263679 -0.056562 0.122563 4C 1dyz 0.101145 -0.086628 -0.010073 -0.042783 0.004439 -0.011511 4C 1dx2y2 -0.079064 0.076960 -0.033986 -0.078221 0.003486 -0.012286 4C 1dxy -0.018424 0.030302 0.364801 0.352174 -0.054107 0.110810 4C 2dz2 -0.095685 0.037191 -0.214466 -0.117935 0.030517 -0.034741 4C 2dxz -0.056309 0.031006 0.190954 0.099359 -0.019087 0.053143 4C 2dyz 0.065075 -0.026930 -0.049458 -0.052230 0.024020 0.016065 4C 2dx2y2 0.007989 -0.025812 0.092533 0.070611 -0.012626 0.017390 4C 2dxy 0.002303 0.014847 0.247781 0.165169 -0.029320 0.053222 4C 1f0 0.054664 -0.044477 0.185750 0.203708 -0.032187 0.054204 4C 1f+1 0.179595 -0.170651 -0.137538 -0.162528 0.026334 -0.044378 4C 1f-1 -0.017985 0.015107 -0.088339 -0.108263 0.014913 -0.026129 4C 1f+2 0.001584 0.001785 -0.239557 -0.217475 0.039243 -0.070197 4C 1f-2 -0.231238 0.202572 -0.021976 0.025715 -0.005695 -0.003155 4C 1f+3 0.265655 -0.239414 -0.148865 -0.030213 0.015456 -0.049222 4C 1f-3 -0.287423 0.235954 -0.195831 -0.116845 0.018003 -0.045555 5C 1s -0.005554 0.000859 -0.000123 -0.001307 -0.002396 0.001759 5C 2s -0.008449 0.001340 -0.000462 -0.002761 -0.005902 0.002961 5C 3s 0.069808 0.002552 0.000587 0.014475 0.010298 0.033203 5C 4s -0.133536 -0.049176 -0.007961 -0.008680 0.045919 -0.244847 5C 5s 0.356474 0.007902 -0.072877 -0.075932 -0.256665 0.009588 5C 1pz -0.000111 -0.003028 -0.021857 -0.050221 -0.145196 0.028858 5C 1px -0.003723 0.003045 0.062495 0.137453 0.398846 -0.102995 5C 1py -0.007666 0.010603 0.012357 0.032253 0.092961 -0.019528 5C 2pz 0.042485 0.247677 -0.126389 -0.153835 -0.545854 0.143200 5C 2px -0.006557 0.030643 0.314265 0.703823 2.147918 -0.359969 5C 2py -0.190055 0.072709 0.069544 0.007333 0.168593 0.018918 5C 3pz -0.109147 -0.013355 -0.030211 0.033238 0.049429 -0.004162 5C 3px -0.061861 -0.038573 -0.042111 -0.012366 0.186779 -0.019919 5C 3py 0.170689 -0.103502 0.035450 -0.041658 -0.129409 0.081278 5C 1dz2 -0.046947 0.092743 -0.023478 -0.049925 -0.147384 -0.054646 5C 1dxz -0.026577 0.024059 0.023688 0.047552 0.181440 0.152588 5C 1dyz -0.012388 -0.018465 0.033207 0.067528 0.191330 -0.060969 5C 1dx2y2 -0.009783 0.054519 0.037737 0.086740 0.254338 -0.055208 5C 1dxy 0.004683 -0.000959 -0.074173 -0.162937 -0.444293 0.266844 5C 2dz2 -0.008273 0.009105 -0.020665 -0.034107 -0.160503 -0.004334 5C 2dxz -0.008040 -0.036604 0.029134 -0.015935 0.051867 0.015322 5C 2dyz 0.001898 0.025982 0.016330 0.051639 0.162394 0.007872 5C 2dx2y2 -0.024647 0.020635 0.033164 0.098717 0.311068 -0.094560 5C 2dxy 0.021183 0.014169 -0.038998 -0.026130 -0.176593 0.052827 5C 1f0 0.007272 -0.049982 0.039834 0.092215 0.233595 -0.243584 5C 1f+1 0.062543 -0.173982 -0.022288 -0.071243 -0.191738 0.201800 5C 1f-1 0.024542 -0.068583 0.001553 -0.010506 -0.015499 0.067362 5C 1f+2 -0.054009 0.124451 -0.036209 -0.081817 -0.208396 0.131021 5C 1f-2 0.023986 -0.024333 -0.019410 -0.028334 -0.106997 -0.053544 5C 1f+3 -0.029862 0.048707 -0.026625 -0.033206 -0.140160 -0.170223 5C 1f-3 0.087444 -0.152351 -0.008713 -0.007888 -0.058238 -0.100884 6C 1s 0.005545 0.000912 -0.000112 0.001311 -0.002383 -0.001776 6C 2s 0.008434 0.001421 -0.000438 0.002773 -0.005877 -0.003004 6C 3s -0.069805 0.001851 0.000379 -0.014475 0.010497 -0.033058 6C 4s 0.133872 -0.047750 -0.007487 0.008644 0.044485 0.244786 6C 5s -0.356832 0.004493 -0.072104 0.076854 -0.256241 -0.011521 6C 1pz -0.000109 0.003038 0.021421 -0.050612 0.144641 0.029934 6C 1px -0.003663 -0.003076 -0.061335 0.138571 -0.397185 -0.105893 6C 1py -0.007569 -0.010677 -0.012078 0.032483 -0.092599 -0.020214 6C 2pz 0.045066 -0.247180 0.125142 -0.155689 0.543583 0.146946 6C 2px -0.006448 -0.030757 -0.308039 0.709185 -2.140639 -0.375794 6C 2py -0.188665 -0.074387 -0.069490 0.008240 -0.168202 0.017720 6C 3pz -0.109922 0.012262 0.030580 0.032829 -0.049390 -0.004586 6C 3px -0.062507 0.037938 0.041824 -0.012432 -0.186388 -0.021319 6C 3py 0.169958 0.105106 -0.035790 -0.041355 0.128771 0.082183 6C 1dz2 0.045842 0.093126 -0.022957 0.050294 -0.147316 0.053378 6C 1dxz 0.026248 0.024310 0.023083 -0.047939 0.181838 -0.150842 6C 1dyz 0.012611 -0.018341 0.032643 -0.068096 0.190451 0.062311 6C 1dx2y2 0.009086 0.054564 0.036990 -0.087431 0.253371 0.057081 6C 1dxy -0.004721 -0.001013 -0.072936 0.164261 -0.441586 -0.269714 6C 2dz2 0.007984 0.009127 -0.020364 0.034429 -0.160198 0.003087 6C 2dxz 0.008297 -0.036537 0.029315 0.015666 0.051856 -0.014959 6C 2dyz -0.001998 0.025957 0.015821 -0.051878 0.162135 -0.006598 6C 2dx2y2 0.024490 0.020870 0.032353 -0.099301 0.309865 0.096803 6C 2dxy -0.021271 0.013961 -0.038869 0.026590 -0.175929 -0.054018 6C 1f0 0.006611 0.050022 -0.039229 0.092928 -0.231585 -0.244855 6C 1f+1 0.060390 0.174444 0.021834 -0.071743 0.190112 0.202880 6C 1f-1 0.023733 0.068769 -0.001580 -0.010536 0.015068 0.067360 6C 1f+2 -0.052405 -0.124867 0.035586 -0.082427 0.207083 0.132347 6C 1f-2 0.023677 0.024544 0.019080 -0.028617 0.107041 -0.052624 6C 1f+3 -0.029293 -0.048941 0.026145 -0.033570 0.140801 -0.168762 6C 1f-3 0.085470 0.153056 0.008529 -0.008027 0.058659 -0.100207 7C 1s 0.002309 0.001474 -0.000490 0.000370 0.000213 -0.000850 7C 2s 0.003957 0.002673 -0.002236 0.001774 0.000799 -0.000969 7C 3s 0.031815 0.007400 -0.008489 0.000300 -0.017788 0.020914 7C 4s -0.226234 -0.082062 0.046367 0.005822 0.075292 -0.042877 7C 5s 0.266716 0.214659 -0.129603 0.004868 -0.021585 -0.027929 7C 1pz -0.011829 0.001224 0.141944 -0.114340 -0.020341 -0.043630 7C 1px -0.016178 -0.026850 -0.421867 0.341271 0.062680 0.135266 7C 1py 0.009622 0.000621 -0.089115 0.071701 0.012711 0.029239 7C 2pz -0.050383 -0.099774 0.522383 -0.356809 -0.053072 -0.201195 7C 2px -0.117137 -0.184380 -2.089175 1.511714 0.306447 0.582046 7C 2py 0.322724 0.282550 -0.582503 0.454786 0.096219 0.117276 7C 3pz 0.234725 0.220325 -0.076426 0.025591 0.023100 -0.017278 7C 3px 0.000833 0.081391 -0.102849 -0.010722 0.079807 0.068663 7C 3py -0.032961 -0.030361 -0.090406 0.031308 0.051102 0.042185 7C 1dz2 0.099702 0.091783 -0.228923 0.161097 0.032495 0.065807 7C 1dxz 0.056322 0.067266 0.390633 -0.268553 -0.056165 -0.123737 7C 1dyz -0.100462 -0.087573 -0.009653 0.042702 0.004310 0.011512 7C 1dx2y2 0.078461 0.077701 -0.033234 0.078318 0.003333 0.012332 7C 1dxy 0.018191 0.030465 0.360496 -0.356005 -0.053542 -0.111804 7C 2dz2 0.095559 0.038102 -0.212870 0.120450 0.030386 0.035436 7C 2dxz 0.056167 0.031509 0.189577 -0.101594 -0.018764 -0.053787 7C 2dyz -0.064798 -0.027544 -0.048874 0.052711 0.024146 -0.015806 7C 2dx2y2 -0.007777 -0.025868 0.091641 -0.071622 -0.012568 -0.017649 7C 2dxy -0.002418 0.014804 0.245645 -0.167953 -0.029044 -0.053983 7C 1f0 0.054315 0.044988 -0.183373 0.205517 0.031864 0.054734 7C 1f+1 0.178225 0.172332 0.135639 -0.163798 -0.026050 -0.044758 7C 1f-1 -0.017840 -0.015273 0.087140 -0.109008 -0.014717 -0.026364 7C 1f+2 0.001620 -0.001789 0.236886 -0.220054 -0.038900 -0.070905 7C 1f-2 -0.229611 -0.204741 0.022122 0.025189 0.005617 -0.003214 7C 1f+3 0.263759 0.241862 0.148029 -0.032468 -0.015410 -0.049683 7C 1f-3 -0.285555 -0.238651 0.194208 -0.119266 -0.017890 -0.046109 8C 1s -0.001116 -0.001501 0.001299 -0.002572 0.007967 0.001500 8C 2s -0.002492 -0.002355 0.002129 -0.004581 0.013960 0.002495 8C 3s 0.039171 -0.006151 -0.009915 0.051103 -0.116743 -0.001459 8C 4s -0.065856 0.241457 -0.131032 0.093294 -0.506820 -0.237228 8C 5s 0.527050 -0.062721 0.060863 -0.130283 0.702019 0.157524 8C 1pz 0.003479 0.010962 -0.007471 0.012161 -0.039986 -0.004140 8C 1px -0.001750 0.003189 0.007929 -0.018625 0.053530 0.015037 8C 1py 0.000178 -0.002531 0.006540 -0.011860 0.038690 0.014800 8C 2pz 0.115327 0.112462 -0.058977 0.217572 -0.504907 -0.139630 8C 2px 0.009037 -0.010306 0.101863 -0.196364 0.568049 0.131876 8C 2py -0.043297 0.174165 0.019980 -0.145743 0.398577 -0.020266 8C 3pz -0.117547 -0.049809 0.001486 0.005834 -0.039996 -0.056411 8C 3px 0.016005 -0.023278 -0.006772 0.031624 -0.029940 -0.044859 8C 3py 0.092206 -0.017457 -0.015591 -0.001997 0.008585 -0.055470 8C 1dz2 0.007844 0.017877 0.000677 -0.002251 0.006964 0.003161 8C 1dxz 0.009473 0.034198 0.015302 -0.036798 0.114548 0.041935 8C 1dyz -0.009648 -0.012792 0.011649 -0.020705 0.065124 0.010359 8C 1dx2y2 0.012875 0.032563 -0.006120 0.012124 -0.031335 0.002208 8C 1dxy 0.016974 0.033768 -0.018309 0.038159 -0.110063 -0.015062 8C 2dz2 -0.004357 -0.029143 0.021831 -0.057863 0.140132 0.111167 8C 2dxz -0.003765 0.052662 0.011449 -0.045276 0.143144 0.014723 8C 2dyz 0.002728 -0.032640 0.019478 -0.014549 0.057481 0.034490 8C 2dx2y2 0.024034 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0.059801 -0.068470 0.066941 -0.012035 0.008830 2C 1f-2 -0.012666 -0.010373 -0.021921 -0.024729 -0.006294 0.008782 2C 1f+3 -0.008450 -0.017266 -0.020212 -0.020606 0.010437 0.019003 2C 1f-3 -0.025728 -0.020613 0.016687 -0.029902 0.010936 -0.047844 3C 1s 0.004705 -0.003013 0.005684 0.001970 0.004631 0.000344 3C 2s 0.008194 -0.005324 0.009995 0.003833 0.012169 0.002439 3C 3s -0.069649 0.065377 -0.094257 -0.055474 -0.177446 -0.071777 3C 4s -0.298498 0.029202 -0.293150 0.017703 0.563656 0.385852 3C 5s 0.206424 -0.219304 0.289550 0.016496 -0.221660 -0.473559 3C 1pz 0.024606 -0.018528 0.030410 0.011204 -0.024916 -0.009123 3C 1px -0.030438 0.015515 -0.033663 -0.008362 -0.031037 -0.008039 3C 1py -0.021886 0.006294 -0.022817 -0.002254 0.033634 0.015938 3C 2pz 0.239058 -0.159167 0.332342 0.116274 0.449561 0.092929 3C 2px -0.371884 0.181111 -0.393646 -0.132696 0.037589 0.034899 3C 2py -0.239912 0.226439 -0.293484 -0.191187 -0.499868 -0.293807 3C 3pz -0.002509 0.062294 -0.043103 -0.032045 -0.039556 -0.028390 3C 3px 0.030240 -0.018650 0.056915 -0.009704 0.087068 0.012326 3C 3py 0.007341 0.050259 -0.018579 -0.033604 0.010964 0.066710 3C 1dz2 0.004273 -0.000651 0.004620 0.001478 -0.003342 0.004318 3C 1dxz 0.063747 -0.018780 0.062717 0.009228 0.006395 0.011869 3C 1dyz 0.040075 -0.029112 0.048113 0.015183 0.033289 0.001170 3C 1dx2y2 -0.020838 0.021791 -0.030969 -0.015517 0.007436 0.010337 3C 1dxy -0.062204 0.049692 -0.080337 -0.028153 -0.011720 0.011846 3C 2dz2 0.057127 0.040302 0.045203 -0.024622 0.022411 -0.027051 3C 2dxz 0.091330 -0.064344 0.104552 0.041185 0.162900 0.058003 3C 2dyz 0.034190 -0.007376 0.036926 -0.011967 -0.041929 -0.054342 3C 2dx2y2 -0.133643 0.118145 -0.168975 -0.099223 -0.121201 -0.055389 3C 2dxy -0.036951 0.007239 -0.068651 0.009643 -0.172789 -0.032738 3C 1f0 -0.043763 0.085858 -0.076697 -0.058425 -0.050782 -0.006095 3C 1f+1 0.005215 -0.071186 0.023394 0.056789 -0.041247 -0.004049 3C 1f-1 0.025789 -0.031932 0.036240 0.021268 -0.026907 -0.007410 3C 1f+2 0.065293 -0.052959 0.081772 0.030457 -0.016671 -0.020923 3C 1f-2 0.020672 0.005270 0.018191 -0.009214 0.023073 -0.002516 3C 1f+3 0.014081 0.075659 -0.011211 -0.058429 -0.034840 -0.004884 3C 1f-3 0.079658 -0.027423 0.083115 0.014498 0.036220 0.012782 4C 1s 0.000674 0.000088 -0.000690 0.000873 0.014791 -0.065060 4C 2s 0.000463 -0.000177 -0.000251 0.001084 0.023201 -0.102093 4C 3s -0.003183 -0.001882 -0.001556 -0.004911 -0.070476 0.400708 4C 4s -0.012952 0.019078 0.048714 -0.024485 -0.393527 1.375080 4C 5s -0.059176 -0.127909 0.059482 -0.013099 0.137027 0.030214 4C 1pz -0.044114 -0.025997 0.078827 -0.029374 -0.035592 0.145971 4C 1px 0.133263 0.072112 -0.232670 0.084430 -0.016563 0.041866 4C 1py 0.032788 0.016801 -0.051364 0.022208 -0.019985 0.100348 4C 2pz -0.217465 -0.154607 0.318967 -0.114371 -0.240375 1.314527 4C 2px 0.694077 0.511781 -1.161718 0.370934 -0.061729 0.200470 4C 2py 0.091211 0.103246 -0.246576 0.000845 -0.242497 0.762524 4C 3pz -0.017945 0.007848 0.030985 -0.013700 -0.126220 -0.105805 4C 3px 0.105035 -0.025070 -0.125439 0.148036 -0.037095 -0.067491 4C 3py 0.003123 -0.067640 0.000350 0.031524 -0.065321 -0.090638 4C 1dz2 -0.126943 -0.090575 0.165282 -0.095530 0.055663 -0.145572 4C 1dxz 0.233188 0.149515 -0.296667 0.184768 0.062402 -0.253849 4C 1dyz 0.075714 0.070627 -0.050321 0.074403 -0.023584 0.034096 4C 1dx2y2 0.120599 0.090957 -0.077188 0.124581 -0.080716 0.420147 4C 1dxy -0.062226 -0.072613 -0.067123 -0.108302 -0.051785 0.231402 4C 2dz2 -0.050917 -0.076520 0.111032 -0.012256 0.007232 -0.216380 4C 2dxz 0.027021 0.090140 -0.111603 -0.029497 0.013424 -0.252039 4C 2dyz 0.023205 0.007365 -0.000102 0.029706 0.030827 -0.100358 4C 2dx2y2 0.001075 0.005156 -0.012183 -0.005513 -0.123091 0.310496 4C 2dxy 0.007806 0.054663 -0.099386 -0.044707 -0.048284 0.125560 4C 1f0 -0.094448 -0.077085 0.009427 -0.120425 0.010726 -0.120722 4C 1f+1 0.092028 0.085937 -0.024507 0.106139 0.032433 -0.258549 4C 1f-1 0.090860 0.070153 -0.042330 0.104544 0.016147 -0.057181 4C 1f+2 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0.060793 0.083098 0Cr 4pz -0.037030 -0.013569 0.079324 -0.145488 -0.123842 0.096263 0Cr 4px 0.039326 0.003441 -0.097058 0.051307 0.059239 -0.122859 0Cr 4py -0.014626 -0.028953 0.322581 -0.596644 0.004312 -0.021373 0Cr 4dz2 0.077441 0.018213 -0.007770 -0.007118 -0.015691 -0.018524 0Cr 4dxz 0.072818 0.000043 0.017292 -0.021477 -0.053506 -0.081059 0Cr 4dyz 0.017971 0.047102 -0.027728 0.012530 0.003806 -0.038607 0Cr 4dx2y2 -0.140948 0.001506 0.001007 0.013597 0.041058 0.032258 0Cr 4dxy -0.064062 0.004063 0.046708 -0.040457 0.033541 0.033078 0Cr 1f0 0.006795 -0.000626 0.006356 -0.005606 -0.004005 -0.011039 0Cr 1f+1 -0.010721 -0.000221 -0.001175 0.001006 0.007631 0.000437 0Cr 1f-1 -0.003359 -0.000672 0.012866 -0.007567 -0.008977 0.001446 0Cr 1f+2 -0.012808 -0.000039 0.007505 0.000667 0.000611 0.005588 0Cr 1f-2 -0.003325 -0.000565 0.004699 -0.003576 0.011694 0.002021 0Cr 1f+3 -0.017257 -0.000874 0.005006 0.003955 0.001459 -0.008526 0Cr 1f-3 -0.012722 0.000359 -0.012540 0.000167 -0.001677 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0.107985 0.125527 0.123923 0.095717 1Cr 4px -0.039239 0.003076 -0.105655 -0.029836 -0.059466 -0.122432 1Cr 4py 0.016294 -0.028081 0.441054 0.515276 -0.004277 -0.020760 1Cr 4dz2 0.077322 -0.018197 0.006066 -0.008588 -0.015690 0.018633 1Cr 4dxz 0.073335 -0.000052 -0.021433 -0.017365 -0.053596 0.081216 1Cr 4dyz 0.018389 -0.047131 0.029715 0.006402 0.003734 0.038657 1Cr 4dx2y2 -0.140757 -0.001548 0.001909 0.013498 0.041020 -0.032485 1Cr 4dxy -0.064002 -0.004048 -0.054179 -0.029727 0.033468 -0.033198 1Cr 1f0 -0.006705 -0.000637 0.007392 0.004143 0.004003 -0.011046 1Cr 1f+1 0.010776 -0.000221 -0.001361 -0.000737 -0.007651 0.000423 1Cr 1f-1 0.003201 -0.000675 0.014162 0.004699 0.009011 0.001457 1Cr 1f+2 0.012939 -0.000042 0.007184 -0.002232 -0.000605 0.005577 1Cr 1f-2 0.003302 -0.000571 0.005358 0.002509 -0.011695 0.002002 1Cr 1f+3 0.017186 -0.000866 0.004051 -0.004920 -0.001450 -0.008532 1Cr 1f-3 0.012731 0.000362 -0.012305 0.002481 0.001664 -0.003045 2C 1s 0.002276 -0.000022 -0.000033 -0.000241 -0.002122 -0.000455 2C 2s 0.005924 -0.000287 0.001572 -0.000900 -0.005845 -0.000789 2C 3s -0.064852 0.010088 -0.089377 0.014737 0.028994 -0.001993 2C 4s 0.170613 -0.017631 0.544918 -0.007339 -0.066556 0.009552 2C 5s -0.212812 -0.020728 -0.507941 0.493777 0.639852 0.036003 2C 1pz -0.021539 0.004514 -0.015696 0.001899 0.017638 0.001959 2C 1px -0.006765 0.005916 -0.001450 -0.001813 0.005347 0.004176 2C 1py -0.015164 -0.009645 -0.013164 0.000712 0.015815 -0.001297 2C 2pz 0.204182 0.005609 0.378435 -0.025906 -0.192180 -0.023276 2C 2px -0.013598 -0.013520 0.117995 0.064126 0.058053 0.020060 2C 2py 0.067030 -0.060619 0.087034 0.034561 0.003772 0.009436 2C 3pz -0.075803 -0.011831 -0.055461 0.095099 0.126857 -0.004028 2C 3px 0.001424 -0.001868 -0.007198 -0.024272 0.033308 0.022652 2C 3py -0.027947 0.017643 -0.024163 0.009557 0.061085 0.016588 2C 1dz2 -0.013403 -0.000119 -0.002266 -0.000566 0.022140 0.006639 2C 1dxz 0.003864 -0.013768 -0.012927 0.006471 -0.002453 -0.010779 2C 1dyz -0.012855 -0.002606 -0.000195 0.004235 0.023776 0.004165 2C 1dx2y2 -0.003240 -0.013872 -0.024901 0.003535 0.006751 -0.001509 2C 1dxy -0.000335 0.002165 0.007896 0.003594 0.001716 -0.002343 2C 2dz2 0.015050 -0.015647 0.099891 -0.014286 -0.010631 -0.005533 2C 2dxz 0.063373 -0.025664 0.017178 0.013313 -0.066047 -0.038044 2C 2dyz 0.027223 -0.002455 0.073628 0.001617 -0.013970 0.010124 2C 2dx2y2 -0.057672 -0.021638 -0.061646 0.002508 0.090301 0.004644 2C 2dxy -0.001903 -0.019473 0.043374 0.015178 0.012140 0.002698 2C 1f0 -0.007358 -0.026444 -0.010845 -0.006796 0.017124 -0.007536 2C 1f+1 -0.024696 0.021031 -0.001767 0.008991 0.030874 0.019713 2C 1f-1 0.009283 0.020500 0.022635 -0.002312 -0.006932 0.014772 2C 1f+2 0.015249 0.018363 -0.012239 0.008657 -0.021211 0.004557 2C 1f-2 0.003974 -0.020860 0.009583 0.001426 -0.002721 -0.016581 2C 1f+3 0.005854 -0.029201 -0.020894 0.004354 -0.001397 -0.018242 2C 1f-3 -0.025061 -0.015510 -0.002131 0.002164 0.028731 -0.006773 3C 1s 0.004385 -0.000410 0.000403 -0.000451 0.001616 -0.000244 3C 2s 0.010175 -0.001030 -0.000449 -0.000388 0.003433 -0.000139 3C 3s -0.081593 0.014804 0.056694 -0.005826 0.008265 -0.020063 3C 4s 0.040140 -0.018240 -0.390682 0.002276 -0.170092 0.108712 3C 5s -0.170753 0.173052 0.369932 -0.516905 -0.145466 0.055065 3C 1pz -0.013556 -0.003943 0.012440 -0.001106 -0.000763 0.000448 3C 1px -0.021941 -0.004974 0.000298 0.004741 -0.006399 0.003043 3C 1py 0.018660 -0.007882 -0.010391 -0.000365 0.003762 0.003941 3C 2pz 0.212549 -0.047884 -0.205256 0.006109 0.030734 0.062879 3C 2px -0.051656 0.012601 -0.153382 -0.047030 -0.063823 0.057814 3C 2py -0.201836 -0.021532 0.078759 0.025336 0.012224 -0.024967 3C 3pz -0.071670 0.034724 0.028560 -0.074689 -0.035647 -0.012895 3C 3px -0.006847 -0.009127 0.055149 0.012285 -0.018990 0.022163 3C 3py 0.065620 -0.017586 0.001564 0.056303 0.016241 0.001599 3C 1dz2 -0.001914 -0.001495 0.009237 0.001795 -0.000037 0.001137 3C 1dxz 0.000154 0.021061 0.018170 -0.005493 -0.004483 -0.011154 3C 1dyz 0.034082 -0.001454 0.000998 -0.003001 0.019779 -0.005477 3C 1dx2y2 0.009599 0.008483 0.010522 -0.004643 0.003712 -0.006052 3C 1dxy -0.004827 0.005788 0.011257 0.005339 -0.001345 -0.003755 3C 2dz2 0.020319 0.015213 -0.025179 0.013037 0.003916 -0.011768 3C 2dxz 0.093125 0.025597 -0.007455 -0.018512 0.030179 -0.026380 3C 2dyz 0.033047 -0.000534 0.078954 -0.020938 0.040497 -0.022417 3C 2dx2y2 -0.056828 0.026757 0.009371 -0.003774 -0.017060 -0.014149 3C 2dxy -0.089242 0.005869 0.048727 0.029325 -0.032736 -0.024160 3C 1f0 -0.030865 0.034420 0.011296 0.009615 -0.015108 -0.019688 3C 1f+1 -0.033025 -0.025977 0.004920 -0.003701 -0.013821 0.022559 3C 1f-1 -0.017557 -0.007416 0.004998 -0.004433 -0.002846 0.003695 3C 1f+2 -0.004236 -0.000889 0.002311 -0.010194 0.006563 -0.005053 3C 1f-2 0.030199 0.004486 0.018879 -0.005188 0.020166 -0.006257 3C 1f+3 -0.035401 0.044649 -0.004918 0.005528 -0.015862 -0.026297 3C 1f-3 0.027682 0.020499 0.019358 -0.009374 0.009873 -0.018809 4C 1s -0.039775 0.000511 -0.021507 0.004464 0.042212 0.004783 4C 2s -0.062691 0.001173 -0.035622 0.007223 0.063529 0.007091 4C 3s 0.192048 -0.008196 0.206944 -0.016119 0.034226 0.027124 4C 4s 1.056905 -0.021561 0.249468 -0.152116 -2.278720 -0.372207 4C 5s -0.115510 -0.022184 0.185624 -0.045908 -0.230254 -0.003688 4C 1pz 0.103437 -0.003448 0.053081 -0.001595 -0.085932 -0.006322 4C 1px 0.024812 0.002188 0.005574 -0.047612 -0.043350 -0.009449 4C 1py 0.067673 0.000822 0.033120 -0.019811 -0.065641 -0.007483 4C 2pz 0.622247 0.068196 0.500266 -0.019429 -0.909491 -0.041162 4C 2px 0.030519 -0.286897 -0.051592 -0.065169 -0.086971 -0.232471 4C 2py 0.367539 -0.097681 0.403440 -0.062785 -0.558998 -0.154064 4C 3pz -0.132170 0.011979 -0.219103 0.295161 0.385013 0.018172 4C 3px -0.041421 -0.025818 -0.039873 -0.101547 -0.006900 0.056352 4C 3py -0.087888 -0.025373 -0.121056 0.140346 0.237900 0.040564 4C 1dz2 -0.094573 -0.004280 -0.075503 0.033999 0.108336 0.008395 4C 1dxz -0.172430 0.008459 -0.108090 -0.004266 0.181101 0.032345 4C 1dyz 0.028681 0.013760 0.029292 0.003558 -0.044022 0.008753 4C 1dx2y2 0.258590 0.015632 0.114861 -0.019293 -0.286002 -0.002880 4C 1dxy 0.138827 -0.037328 0.062234 -0.061565 -0.162204 -0.067046 4C 2dz2 -0.065514 0.085364 -0.094094 -0.081928 0.081041 0.052230 4C 2dxz -0.122080 -0.114885 -0.115472 0.123932 0.250723 -0.048861 4C 2dyz 0.012090 0.006842 -0.139151 0.010037 -0.043359 0.005284 4C 2dx2y2 0.187367 -0.018472 0.169713 0.015318 -0.334843 -0.037408 4C 2dxy 0.091156 -0.078937 0.008054 0.032121 -0.147249 -0.127119 4C 1f0 -0.074558 -0.053689 -0.014890 -0.016390 0.094446 -0.040604 4C 1f+1 -0.153121 0.049538 -0.009996 0.028409 0.205856 0.063677 4C 1f-1 -0.039390 0.041018 -0.001250 0.017207 0.057410 0.046688 4C 1f+2 0.137023 0.045504 0.048913 -0.003533 -0.195538 0.017808 4C 1f-2 0.004491 -0.036723 -0.043760 -0.002511 0.012541 -0.021430 4C 1f+3 0.023710 -0.054043 0.069488 -0.035421 -0.036633 -0.055494 4C 1f-3 -0.115712 -0.008012 -0.101860 0.010415 0.163345 0.032422 5C 1s -0.053526 0.002703 0.015908 0.000466 -0.015469 0.000033 5C 2s -0.082783 0.003879 0.026351 0.000066 -0.021477 -0.000741 5C 3s 0.148986 -0.020149 -0.136206 0.024872 -0.095995 0.062311 5C 4s 1.903411 0.009372 -0.292479 -0.118536 1.157513 -0.271728 5C 5s -0.109655 -0.026334 -0.172341 0.098024 0.069986 0.027065 5C 1pz 0.088999 -0.003278 -0.031482 -0.012048 0.020207 0.017530 5C 1px 0.073207 -0.004061 -0.011469 0.045459 0.013500 -0.048429 5C 1py -0.118583 0.006227 0.039101 0.004236 -0.027986 -0.010197 5C 2pz 0.605903 -0.146001 -0.212354 -0.087341 0.197142 0.080809 5C 2px 0.353515 0.325914 0.012929 0.083929 0.211050 -0.158326 5C 2py -0.797477 0.077075 0.439339 0.056031 -0.286869 -0.021281 5C 3pz -0.113194 0.046069 0.112476 -0.233619 -0.102507 0.015725 5C 3px -0.068983 0.046209 0.077581 0.010702 -0.097240 0.028698 5C 3py 0.155720 -0.082418 -0.147421 0.280097 0.162633 -0.035618 5C 1dz2 -0.193620 0.018019 0.078163 -0.009594 -0.062108 -0.002309 5C 1dxz -0.222363 -0.007733 0.094498 0.001918 -0.068049 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0.038911 0.039919 3C 2dyz 0.034150 -0.005085 0.078411 0.143676 -0.053961 -0.060789 3C 2dx2y2 0.024854 -0.028173 0.074982 0.008102 -0.022081 0.011438 3C 2dxy -0.000297 -0.026352 0.004249 0.032640 -0.030585 0.054450 3C 1f0 0.006455 -0.010555 -0.007002 -0.014600 0.010999 0.042851 3C 1f+1 -0.017320 -0.011220 -0.019157 -0.011863 -0.004350 -0.009780 3C 1f-1 -0.004236 -0.006958 -0.005848 0.009199 0.006210 -0.012002 3C 1f+2 0.007934 -0.006166 0.021199 0.013211 0.014110 -0.019750 3C 1f-2 0.013620 0.013356 0.010633 0.030391 -0.025871 -0.003252 3C 1f+3 0.010561 -0.013056 -0.012159 -0.038679 0.039321 0.043431 3C 1f-3 0.001475 0.012674 -0.025640 0.023264 0.016854 0.017284 4C 1s -0.001597 -0.009007 0.013675 0.039642 -0.010256 0.008102 4C 2s -0.000640 -0.015516 0.022127 0.062887 -0.016695 0.011437 4C 3s -0.115969 0.112454 0.039017 0.103528 -0.024932 0.074400 4C 4s 0.521387 0.057513 -0.929130 -2.632543 0.699246 -0.675787 4C 5s 0.006984 0.143226 0.101369 0.045914 0.025225 -0.017919 4C 1pz -0.018115 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0.266237 2C 2px 0.018137 -0.019562 0.088038 0.082478 -0.009139 0.052917 2C 2py 0.106272 0.173702 0.025706 -0.227818 -0.032489 0.063538 2C 3pz 0.113643 0.027042 0.150376 0.095771 -0.032702 -0.062632 2C 3px -0.078401 0.019028 -0.080228 0.017167 0.001455 -0.083157 2C 3py 0.029234 0.002018 0.065529 0.087672 0.029748 -0.061442 2C 1dz2 -0.001689 0.011230 0.000729 -0.005645 0.003828 -0.002700 2C 1dxz 0.021318 0.009405 0.007080 -0.003956 -0.011891 -0.001496 2C 1dyz 0.012587 0.007656 0.004427 0.006753 0.009584 -0.001028 2C 1dx2y2 -0.009505 0.015861 -0.003850 -0.031466 -0.017185 -0.012748 2C 1dxy 0.012750 -0.004135 0.008097 0.011716 0.000726 0.004235 2C 2dz2 0.050553 -0.003768 0.013194 -0.004764 0.043953 0.059149 2C 2dxz 0.005755 -0.013137 0.015603 0.007793 -0.028815 0.038367 2C 2dyz 0.052236 0.068267 0.007416 -0.093000 -0.005899 0.037835 2C 2dx2y2 -0.013786 -0.010532 -0.001074 -0.025729 0.002369 -0.043788 2C 2dxy -0.023641 -0.008570 0.012769 0.049897 -0.023839 0.011958 2C 1f0 -0.013680 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-0.019870 0.003723 0.005617 -0.008850 -0.003884 3C 1f+1 -0.036750 0.024781 -0.010513 0.006935 0.000693 -0.006136 3C 1f-1 -0.015291 0.010397 0.005327 -0.008103 0.010655 -0.005972 3C 1f+2 -0.012217 -0.004052 0.019792 -0.026224 0.016695 -0.000419 3C 1f-2 0.024029 -0.013630 0.021659 -0.000740 0.015695 -0.012062 3C 1f+3 0.032059 -0.013401 0.005384 -0.012450 0.004240 0.012039 3C 1f-3 0.020217 0.001076 0.016636 0.000420 0.034510 0.004235 4C 1s 0.014248 0.002380 0.010131 0.016405 0.010922 -0.016553 4C 2s 0.022100 0.003770 0.017100 0.025484 0.017129 -0.027858 4C 3s 0.061091 -0.018131 0.004744 -0.008543 -0.018958 0.023082 4C 4s -1.032404 0.072038 -0.638953 -0.775885 -0.482273 0.995538 4C 5s 0.096197 0.058924 -0.209157 -0.487080 0.015559 0.158783 4C 1pz -0.053458 -0.029342 -0.026959 -0.039125 -0.029532 0.020177 4C 1px 0.020218 0.034701 -0.019422 -0.001715 0.003815 0.037696 4C 1py -0.020995 -0.002134 -0.024825 -0.022649 -0.011730 0.025775 4C 2pz -0.194988 0.217840 -0.104885 -0.414979 -0.155280 0.525347 4C 2px 0.169660 0.072798 -0.194500 -0.140610 -0.102707 0.224309 4C 2py -0.024528 0.045636 -0.130801 -0.187393 -0.079353 0.396701 4C 3pz 0.307064 0.147275 0.427884 0.440157 -0.007194 -0.204498 4C 3px 0.340304 -0.044658 0.030322 -0.199043 0.338377 -0.036727 4C 3py 0.310810 0.096468 0.248096 0.055827 0.067378 -0.145505 4C 1dz2 0.037186 0.007681 0.045990 0.019757 0.023679 -0.054679 4C 1dxz 0.063433 0.064424 0.020128 0.079822 0.024077 -0.057883 4C 1dyz -0.002323 0.015060 -0.016765 0.010879 0.007510 0.019827 4C 1dx2y2 -0.101547 0.022208 -0.086471 -0.143031 -0.083935 0.105117 4C 1dxy -0.081117 -0.031746 -0.038428 -0.051641 -0.059973 0.095749 4C 2dz2 -0.062657 -0.109580 -0.020405 0.103514 0.135210 -0.102684 4C 2dxz 0.049342 -0.069828 0.049497 0.199330 -0.034230 -0.098267 4C 2dyz -0.111729 -0.022078 -0.070968 -0.017606 -0.024265 -0.120275 4C 2dx2y2 -0.034497 0.054141 -0.056894 -0.100238 -0.047899 0.207038 4C 2dxy -0.053736 -0.071298 0.023840 -0.031291 -0.127827 0.102796 4C 1f0 0.052273 -0.053198 0.041636 0.079551 0.034967 0.000795 4C 1f+1 0.059493 -0.002812 0.018988 0.124418 0.093480 -0.071796 4C 1f-1 0.069204 0.055593 -0.001062 0.016008 0.040561 -0.026617 4C 1f+2 -0.056082 0.013050 -0.049869 -0.086458 -0.019979 0.047589 4C 1f-2 -0.082446 0.005499 0.010762 -0.040172 -0.042503 -0.002303 4C 1f+3 -0.044799 -0.113137 0.016887 0.047489 0.045967 0.032365 4C 1f-3 0.056631 0.036481 0.040878 -0.008967 0.019721 -0.080506 5C 1s -0.010913 0.002796 -0.001375 -0.016963 -0.011929 -0.011100 5C 2s -0.017163 0.004316 -0.002533 -0.026251 -0.018544 -0.018532 5C 3s -0.068393 0.017891 -0.050046 -0.003273 -0.000160 0.044588 5C 4s 0.935020 -0.133791 0.326379 0.840704 0.634668 0.540002 5C 5s -0.001772 0.057505 -0.377119 0.472758 -0.064150 0.200050 5C 1pz 0.029295 -0.018620 0.018787 0.024728 0.021643 0.003106 5C 1px 0.008122 -0.007105 -0.005996 0.022244 0.003522 0.014930 5C 1py -0.034053 0.021493 -0.020403 -0.031113 -0.023010 -0.006121 5C 2pz 0.045131 0.200821 -0.084546 0.322454 0.166297 0.328681 5C 2px 0.089908 0.207149 -0.294663 0.260675 0.113431 0.350263 5C 2py -0.054779 -0.164766 0.163060 -0.323171 -0.130488 -0.461936 5C 3pz -0.239046 0.079067 -0.029731 -0.348910 0.058608 -0.065990 5C 3px -0.215078 0.062953 -0.100447 0.150338 -0.254871 0.001325 5C 3py 0.333018 -0.148347 0.087396 0.268846 -0.098670 0.100467 5C 1dz2 -0.011440 0.002999 0.013956 -0.041937 -0.031364 -0.047123 5C 1dxz -0.094322 0.069662 -0.035803 -0.069014 -0.032130 -0.053588 5C 1dyz -0.028765 -0.006239 -0.013499 -0.052022 -0.029550 -0.032616 5C 1dx2y2 0.085039 -0.013459 0.001381 0.133684 0.099231 0.073732 5C 1dxy -0.024732 0.021151 0.004394 0.056125 0.008906 -0.002181 5C 2dz2 -0.023614 -0.091382 0.014355 -0.119041 -0.134856 -0.023962 5C 2dxz -0.031713 -0.027063 0.045966 -0.180335 -0.048176 -0.124392 5C 2dyz -0.105628 0.122565 -0.082131 -0.045470 0.024586 0.113139 5C 2dx2y2 0.039448 0.068936 -0.050532 0.091019 0.127765 0.247516 5C 2dxy -0.098420 0.102548 -0.125481 0.099980 -0.049662 0.078982 5C 1f0 0.067822 -0.073346 0.030884 -0.067813 -0.012086 0.013609 5C 1f+1 -0.140081 0.007618 -0.031129 -0.117118 -0.108823 -0.038225 5C 1f-1 -0.025026 0.003822 -0.006444 -0.002304 0.004614 -0.015884 5C 1f+2 0.006150 0.030562 0.002346 0.075408 0.043011 -0.021094 5C 1f-2 0.060174 -0.046018 0.019191 0.071376 0.027811 0.031348 5C 1f+3 0.050959 -0.041327 0.020109 -0.063929 -0.062332 -0.033809 5C 1f-3 0.078371 -0.081270 0.015050 0.006409 -0.000543 0.062329 6C 1s -0.011358 -0.002794 -0.001342 0.016978 0.011936 -0.011045 6C 2s -0.017788 -0.004315 -0.002482 0.026275 0.018553 -0.018447 6C 3s -0.072522 -0.017978 -0.049920 0.003325 0.000250 0.044928 6C 4s 0.973054 0.134105 0.324441 -0.841767 -0.635405 0.535325 6C 5s -0.000076 -0.058584 -0.377467 -0.472425 0.063834 0.199161 6C 1pz -0.029788 -0.018670 -0.018700 0.024742 0.021698 -0.002982 6C 1px -0.009426 -0.007064 0.006078 0.022316 0.003442 -0.014877 6C 1py 0.034842 0.021539 0.020292 -0.031141 -0.023048 0.005980 6C 2pz -0.046624 0.201123 0.084219 0.322777 0.166381 -0.328223 6C 2px -0.088866 0.207807 0.294350 0.260359 0.113457 -0.349823 6C 2py 0.063964 -0.165403 -0.163012 -0.323254 -0.130455 0.461229 6C 3pz 0.235498 0.079398 0.029238 -0.349125 0.058077 0.065925 6C 3px 0.219936 0.063066 0.100333 0.150053 -0.255109 -0.001522 6C 3py -0.331992 -0.148724 -0.086639 0.268961 -0.098084 -0.099911 6C 1dz2 -0.016758 -0.002860 0.014109 0.041991 0.031295 -0.046858 6C 1dxz -0.093512 -0.069773 -0.035526 0.068973 0.032247 -0.053302 6C 1dyz -0.029826 0.006190 -0.013458 0.052073 0.029605 -0.032469 6C 1dx2y2 0.087654 0.013415 0.001155 -0.133842 -0.099271 0.073349 6C 1dxy -0.021039 -0.021129 0.004368 -0.056189 -0.008934 -0.002273 6C 2dz2 -0.027870 0.091311 0.014217 0.119246 0.134874 -0.023837 6C 2dxz -0.028581 0.027207 0.045994 0.180431 0.048218 -0.124272 6C 2dyz -0.112073 -0.122641 -0.081603 0.045615 -0.024477 0.113578 6C 2dx2y2 0.042460 -0.069119 -0.050521 -0.090864 -0.127681 0.246724 6C 2dxy -0.093463 -0.103054 -0.125329 -0.100079 0.049829 0.079001 6C 1f0 -0.063532 -0.073455 -0.030756 -0.067982 -0.012048 -0.013557 6C 1f+1 0.134820 0.007811 0.031099 -0.117199 -0.109027 0.038161 6C 1f-1 0.022254 0.003900 0.006470 -0.002259 0.004574 0.015883 6C 1f+2 -0.006500 0.030563 -0.002391 0.075559 0.043084 0.021079 6C 1f-2 -0.061966 -0.046109 -0.018953 0.071391 0.027870 -0.031139 6C 1f+3 -0.042516 -0.041468 -0.020183 -0.064101 -0.062197 0.033502 6C 1f-3 -0.081636 -0.081166 -0.014695 0.006310 -0.000516 -0.061913 7C 1s 0.013785 -0.002344 0.010153 -0.016437 -0.010935 -0.016487 7C 2s 0.021447 -0.003710 0.017133 -0.025534 -0.017149 -0.027753 7C 3s 0.056707 0.018121 0.004732 0.008415 0.018919 0.023236 7C 4s -0.993041 -0.074121 -0.639616 0.778385 0.483055 0.991231 7C 5s 0.096849 -0.059446 -0.208738 0.487034 -0.015209 0.157587 7C 1pz 0.052537 -0.029245 0.027071 -0.039162 -0.029663 -0.020015 7C 1px -0.021128 0.034746 0.019367 -0.001933 0.004058 -0.037644 7C 1py 0.020133 -0.002066 0.024863 -0.022742 -0.011700 -0.025677 7C 2pz 0.193376 0.218446 0.104243 -0.415240 -0.155707 -0.523973 7C 2px -0.173451 0.073257 0.194424 -0.141591 -0.102028 -0.224043 7C 2py 0.016503 0.045975 0.130888 -0.187701 -0.079091 -0.395886 7C 3pz -0.310895 0.145926 -0.428017 0.440569 -0.006363 0.203703 7C 3px -0.336518 -0.044906 -0.030502 -0.199032 0.338464 0.036993 7C 3py -0.308618 0.095622 -0.248487 0.056065 0.067835 0.144932 7C 1dz2 0.033017 -0.007542 0.046127 -0.019885 -0.023547 -0.054480 7C 1dxz 0.063215 -0.064381 0.020324 -0.079776 -0.024363 -0.057552 7C 1dyz 0.000573 -0.015116 -0.016779 -0.010859 -0.007562 0.019785 7C 1dx2y2 -0.096424 -0.022561 -0.086505 0.143309 0.084040 0.104628 7C 1dxy -0.082441 0.031643 -0.038574 0.051862 0.059931 0.095488 7C 2dz2 -0.063269 0.109521 -0.020728 -0.103575 -0.135076 -0.102599 7C 2dxz 0.050640 0.070074 0.049164 -0.199331 0.034185 -0.097836 7C 2dyz -0.105361 0.021906 -0.071096 0.017838 0.024364 -0.120171 7C 2dx2y2 -0.026413 -0.054347 -0.056928 0.100441 0.047810 0.206163 7C 2dxy -0.054827 0.071423 0.023521 0.031508 0.127909 0.102427 7C 1f0 -0.047607 -0.053406 -0.041503 0.079592 0.034989 -0.000879 7C 1f+1 -0.062191 -0.002827 -0.018943 0.124623 0.093595 0.071549 7C 1f-1 -0.070444 0.055622 0.000876 0.016043 0.040619 0.026479 7C 1f+2 0.050880 0.013281 0.049902 -0.086572 -0.020088 -0.047236 7C 1f-2 0.087894 0.005491 -0.010884 -0.040161 -0.042644 0.002239 7C 1f+3 0.046983 -0.113275 -0.016531 0.047640 0.045857 -0.032258 7C 1f-3 -0.049446 0.036332 -0.041193 -0.008834 0.019619 0.080164 8C 1s 0.000380 0.000547 0.001230 -0.000575 -0.000734 -0.000386 8C 2s 0.000486 0.000447 0.000800 -0.003242 -0.001006 0.000809 8C 3s 0.054989 0.055302 0.069597 0.049054 -0.025424 -0.067908 8C 4s -0.293050 -0.362978 -0.466143 -0.143243 0.019952 0.473569 8C 5s -0.332595 -0.157581 0.470243 0.863469 -0.384129 -0.308726 8C 1pz 0.004691 0.002428 -0.007124 -0.004216 0.000292 0.009961 8C 1px 0.001500 -0.001116 0.000747 -0.001654 -0.009252 0.003573 8C 1py 0.004623 0.005360 0.005524 0.012734 0.006441 -0.005319 8C 2pz 0.156299 0.146619 0.159546 0.020327 -0.057354 -0.240338 8C 2px 0.092745 0.087817 0.054326 -0.007148 -0.021080 -0.157941 8C 2py -0.116186 -0.250635 -0.211762 -0.193671 -0.058737 0.232855 8C 3pz 0.070666 0.026629 0.000294 -0.039687 0.043079 0.026159 8C 3px 0.024247 0.005349 0.074350 -0.070635 -0.027223 0.101167 8C 3py -0.064706 -0.007757 0.035727 0.083236 -0.012489 -0.009251 8C 1dz2 0.004631 -0.004801 0.000346 -0.009678 -0.005976 -0.006159 8C 1dxz 0.008708 -0.011973 0.004551 -0.004531 -0.017003 -0.000812 8C 1dyz 0.007239 0.009046 0.012072 -0.002377 -0.013133 -0.004416 8C 1dx2y2 0.014685 0.000514 0.006772 -0.013175 -0.013394 -0.005397 8C 1dxy 0.023098 0.007660 -0.004967 -0.019941 -0.002501 -0.010438 8C 2dz2 0.007527 0.024293 -0.012903 0.020221 0.041688 0.025754 8C 2dxz 0.004138 -0.010135 -0.022328 -0.028849 -0.031057 0.054714 8C 2dyz 0.050057 0.059051 0.075868 0.046859 -0.033858 -0.086467 8C 2dx2y2 0.044946 0.065507 0.043137 0.062024 -0.000424 -0.034861 8C 2dxy 0.033255 0.052332 0.029015 -0.007157 0.026402 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0.020799 2C 1dz2 0.014733 0.002560 0.009371 0.011515 0.000824 0.009161 2C 1dxz 0.005111 -0.007131 0.004171 0.002533 -0.012280 -0.003178 2C 1dyz 0.011730 -0.002233 0.005758 0.002363 0.001817 0.011369 2C 1dx2y2 0.019702 0.003925 0.007479 0.020763 -0.005498 -0.014932 2C 1dxy -0.002445 -0.002071 -0.001922 -0.005404 -0.002104 0.003888 2C 2dz2 -0.019939 0.002038 -0.007187 0.014745 0.023748 0.112061 2C 2dxz -0.030923 0.002549 0.007175 -0.009855 0.000368 0.021308 2C 2dyz 0.024831 0.007849 0.027551 0.067860 0.026750 0.114975 2C 2dx2y2 0.031863 0.027200 0.012441 0.005535 -0.006688 -0.067701 2C 2dxy -0.018086 -0.001732 -0.002731 -0.002690 0.007380 0.030571 2C 1f0 0.013651 0.023911 0.003432 0.012241 -0.000921 -0.005752 2C 1f+1 0.011505 -0.011989 0.002419 0.012095 0.003677 -0.000846 2C 1f-1 0.005922 0.001716 -0.002074 0.009174 0.017796 0.021838 2C 1f+2 -0.013789 -0.021605 -0.001057 -0.009138 -0.003416 -0.018670 2C 1f-2 -0.010379 -0.006458 0.006564 -0.006001 -0.014949 0.010100 2C 1f+3 0.004344 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3C 1dz2 0.006905 -0.001507 0.003646 0.007369 -0.003092 0.005399 3C 1dxz 0.012621 0.003746 0.010608 0.007274 -0.016916 -0.015479 3C 1dyz -0.017556 0.003601 -0.007258 -0.010294 -0.005744 0.049572 3C 1dx2y2 0.006202 -0.002809 -0.000529 0.006614 -0.003393 0.031346 3C 1dxy 0.007481 -0.009867 -0.003333 0.010840 0.007942 0.034590 3C 2dz2 -0.029706 0.001511 -0.014884 -0.025060 0.002457 -0.021721 3C 2dxz -0.001115 0.005385 0.018462 0.010888 -0.000870 -0.173257 3C 2dyz -0.034800 0.004348 -0.013565 -0.059889 -0.039529 0.505501 3C 2dx2y2 -0.032446 -0.024526 -0.006810 -0.033111 0.006776 0.210236 3C 2dxy 0.001356 -0.026211 -0.011033 -0.018445 -0.003241 0.245640 3C 1f0 0.002827 -0.021353 -0.001705 0.001149 -0.001922 0.038294 3C 1f+1 0.012052 0.008171 -0.002301 0.010515 0.007621 -0.008477 3C 1f-1 0.000981 0.013032 0.002377 -0.004024 -0.008844 0.024299 3C 1f+2 -0.019788 0.020385 0.007047 -0.017163 -0.023843 0.042893 3C 1f-2 -0.015355 0.001233 0.002058 -0.012570 -0.015330 0.066168 3C 1f+3 -0.002445 -0.005372 0.012788 -0.004660 -0.018745 -0.035238 3C 1f-3 -0.000823 0.010679 0.017086 -0.002597 -0.027979 0.010285 4C 1s 0.018902 -0.000949 0.007116 -0.003785 -0.003744 0.002905 4C 2s 0.029934 -0.001602 0.010873 -0.006564 -0.005927 0.003980 4C 3s 0.040283 -0.001139 0.036106 0.045878 0.007256 0.218037 4C 4s -1.210943 0.049862 -0.532788 0.035674 0.171659 -1.302592 4C 5s -0.249893 0.196777 -0.115680 0.265384 0.109749 -0.026564 4C 1pz -0.038301 0.029418 -0.039045 0.007306 0.026092 -0.036041 4C 1px -0.042117 -0.079909 0.054272 -0.023546 -0.063241 -0.006229 4C 1py -0.034803 -0.014497 0.002260 0.002209 -0.011718 -0.010780 4C 2pz -0.296784 0.096493 -0.189787 0.214627 0.289317 0.162185 4C 2px -0.224982 -0.171682 0.225150 -0.153555 -0.298521 -0.020195 4C 2py -0.277372 -0.034505 -0.003623 0.153631 -0.000305 0.158441 4C 3pz 0.118241 -0.260725 0.144975 -0.198851 0.028629 -0.052439 4C 3px 0.014835 0.033656 -0.027254 -0.051450 -0.009579 -0.000592 4C 3py 0.144407 -0.124877 0.107349 -0.036128 -0.010030 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0.010088 9C 1f+3 0.004358 0.003711 0.014134 -0.003033 0.021758 -0.008378 9C 1f-3 -0.002656 0.002776 0.002339 0.004239 0.007825 0.001185 10H 1s -0.027877 -0.028585 0.005493 -0.022937 -0.018089 -0.002084 10H 2s -0.057169 0.000307 -0.026782 -0.032888 -0.002704 0.016048 10H 3s -0.003782 0.057153 -0.022010 0.077072 0.014027 0.064919 10H 1pz -0.004652 -0.008154 -0.007422 -0.006647 -0.000939 0.001028 10H 1px 0.008004 -0.008784 0.002226 0.005790 0.001417 0.000193 10H 1py 0.001070 0.000344 0.002392 -0.002905 -0.007042 -0.000340 11H 1s -0.025169 -0.017632 -0.016535 -0.025051 0.016498 0.013823 11H 2s -0.048541 0.014169 -0.008605 -0.018543 0.003374 0.073564 11H 3s 0.105516 0.120461 -0.020678 0.138243 0.119890 0.076970 11H 1pz -0.011261 0.007617 0.000658 -0.011380 -0.004591 0.005392 11H 1px -0.012859 -0.003993 -0.000946 -0.008014 0.001929 0.009331 11H 1py -0.000565 0.002210 0.000869 -0.004516 -0.005641 -0.008363 12H 1s 0.018303 -0.003324 0.015476 0.019103 -0.017479 -0.024572 12H 2s 0.110364 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0.012638 0.014226 -0.088755 3C 2dxy 0.015593 -0.057335 -0.020298 0.009239 0.166338 0.176419 3C 1f0 0.011285 -0.015964 -0.002604 0.007801 0.043989 0.050126 3C 1f+1 0.025794 -0.021448 -0.005055 0.019587 -0.016306 0.013568 3C 1f-1 0.003952 0.038034 -0.008133 0.005639 -0.037584 -0.066562 3C 1f+2 -0.018165 0.091778 0.002890 -0.014109 -0.039966 -0.128964 3C 1f-2 -0.012168 -0.009689 -0.019203 0.001871 0.019463 0.045760 3C 1f+3 0.003578 0.046437 0.018898 -0.007728 0.005912 -0.061539 3C 1f-3 0.011575 0.112172 -0.027620 0.025684 -0.031845 -0.156222 4C 1s -0.001315 0.000439 -0.001666 -0.000282 -0.000180 0.000893 4C 2s -0.001979 -0.000437 -0.004684 -0.001451 -0.000736 0.001529 4C 3s -0.128591 0.101754 0.188876 0.051121 0.018244 0.012050 4C 4s 0.755038 -0.495365 -0.839317 -0.144529 -0.065231 -0.144472 4C 5s -0.307262 0.082557 0.358471 0.052904 0.088857 0.073866 4C 1pz 0.001601 -0.016284 -0.001523 0.002302 -0.007675 -0.032533 4C 1px -0.007489 0.043004 -0.013955 0.011724 0.029820 0.092184 4C 1py 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-0.106816 0.087871 -0.091062 -0.215657 5C 2dxy 0.106014 -0.557440 0.062092 0.045112 -0.210387 0.351201 5C 1f0 -0.030005 0.151582 0.051740 -0.059474 0.098844 -0.154882 5C 1f+1 -0.094624 -0.127851 0.129306 -0.137114 -0.108275 0.085159 5C 1f-1 -0.108443 -0.125982 0.103679 -0.102991 -0.002997 0.188324 5C 1f+2 0.147297 -0.183973 -0.140726 0.151680 0.038459 0.316527 5C 1f-2 -0.060685 0.117779 0.022144 -0.042742 -0.002234 -0.182038 5C 1f+3 0.020983 -0.044565 0.024398 -0.000724 0.208908 0.186768 5C 1f-3 -0.140896 -0.113376 0.095024 -0.155434 0.148845 0.281335 6C 1s -0.001322 0.000295 0.001323 -0.000340 -0.000561 -0.000625 6C 2s -0.001991 0.001491 0.004265 -0.000987 -0.001431 -0.001620 6C 3s -0.119110 -0.162191 -0.215877 -0.002782 0.020354 -0.036949 6C 4s 0.718315 0.762390 0.984707 0.098466 -0.072602 0.191305 6C 5s -0.282285 -0.158054 -0.442920 -0.016562 0.057626 -0.056566 6C 1pz 0.007395 -0.019663 -0.005109 -0.005376 0.007081 0.005138 6C 1px -0.003454 0.036726 -0.006173 -0.010309 -0.025746 -0.035420 6C 1py 0.013654 0.015658 -0.007774 -0.006344 -0.004644 0.000614 6C 2pz 0.341782 0.143961 -0.336856 -0.398071 0.012972 0.140730 6C 2px 0.001468 -0.149033 -0.073978 -0.082730 -0.188789 -0.398871 6C 2py 0.392423 -0.168990 -0.306941 -0.292510 -0.013480 -0.102863 6C 3pz -0.232174 -0.298581 -0.395710 0.090228 0.089242 0.071632 6C 3px -0.090298 0.010655 -0.234993 0.009102 -0.094334 -0.274043 6C 3py 0.313252 0.335208 0.528577 0.147359 -0.030347 -0.028699 6C 1dz2 -0.077235 0.072285 0.057246 0.064536 -0.066858 0.052523 6C 1dxz -0.045739 -0.105207 0.034571 0.043988 0.103451 -0.075975 6C 1dyz 0.004939 -0.032258 -0.021940 -0.022105 -0.016730 -0.033409 6C 1dx2y2 -0.030776 -0.032739 0.043851 0.048927 -0.005976 -0.036779 6C 1dxy -0.013122 -0.010814 0.010601 0.016717 0.117680 0.033126 6C 2dz2 -0.243507 -0.054525 0.128177 0.155508 -0.240911 -0.100063 6C 2dxz -0.067662 0.077490 0.136916 0.090999 0.345654 0.095129 6C 2dyz -0.025973 0.020786 -0.221342 -0.065792 0.039619 0.114294 6C 2dx2y2 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3px -0.007303 0.038782 0.022234 -0.025889 -0.016485 0.120687 2C 3py -0.014539 -0.001982 0.039587 0.011672 0.010802 0.065511 2C 1dz2 0.056817 -0.024372 -0.020395 0.005484 0.007440 0.011639 2C 1dxz -0.115742 0.040791 0.048716 -0.018660 -0.022771 -0.033945 2C 1dyz 0.002142 0.004976 -0.005740 0.004482 -0.001900 -0.005812 2C 1dx2y2 0.014991 -0.004902 -0.002604 -0.002862 0.005463 0.002453 2C 1dxy -0.045587 0.016144 0.016573 -0.003287 -0.000144 -0.005012 2C 2dz2 0.112101 -0.034336 -0.080409 0.051684 -0.034972 -0.048370 2C 2dxz -0.277406 0.040673 0.225517 -0.138114 0.010239 0.020610 2C 2dyz -0.025249 -0.023374 0.033171 -0.025887 -0.034946 -0.053599 2C 2dx2y2 0.031775 -0.088372 0.070311 -0.087408 0.008510 -0.004448 2C 2dxy -0.118568 0.121782 -0.042989 0.076347 0.062353 0.075562 2C 1f0 0.105275 -0.059193 -0.023303 -0.004368 0.002517 0.006498 2C 1f+1 -0.090006 0.041151 0.029293 -0.003261 -0.010076 -0.016033 2C 1f-1 0.037318 -0.002071 -0.027995 0.019385 -0.005668 -0.002418 2C 1f+2 -0.041219 0.024421 0.013352 -0.004000 0.014671 0.004001 2C 1f-2 -0.152299 0.048286 0.073201 -0.028304 -0.027318 -0.027076 2C 1f+3 -0.090049 0.021447 0.056022 -0.029870 -0.005896 -0.008049 2C 1f-3 0.017085 -0.010873 -0.007157 0.000044 0.017028 0.008643 3C 1s -0.001257 -0.001986 0.001391 -0.000134 0.000590 -0.001266 3C 2s -0.001043 -0.002441 0.001844 -0.000101 0.002119 -0.003604 3C 3s -0.007087 0.005952 -0.003678 -0.007936 -0.041061 0.055736 3C 4s 0.105573 0.171244 -0.127327 0.032789 -0.046486 0.099634 3C 5s -0.263378 -0.138424 -0.024349 0.084479 -0.463956 0.498837 3C 1pz -0.006437 -0.002335 0.014789 -0.010378 0.001331 -0.004267 3C 1px 0.025092 0.024344 -0.021037 0.004963 -0.001045 0.000798 3C 1py 0.009590 0.014490 -0.002231 -0.003940 -0.004678 0.005792 3C 2pz 0.011180 -0.079310 -0.128099 0.155864 0.115865 -0.146934 3C 2px -0.055106 -0.045312 -0.040732 0.033665 -0.136927 0.114274 3C 2py -0.049305 -0.082344 -0.054538 0.069740 -0.053633 0.125134 3C 3pz -0.015803 -0.013176 -0.012988 -0.004871 -0.060039 0.021163 3C 3px -0.028078 -0.022375 0.052761 -0.017689 -0.000527 0.129972 3C 3py 0.007728 0.003021 0.002073 -0.028079 0.036374 -0.025263 3C 1dz2 0.009693 0.009067 -0.007700 0.002466 -0.001256 0.005058 3C 1dxz -0.025297 -0.025233 0.031806 -0.014000 0.011241 -0.027597 3C 1dyz -0.023295 -0.025044 0.025586 -0.007769 0.009020 -0.017189 3C 1dx2y2 -0.011534 -0.009634 0.016561 -0.008842 -0.001016 -0.002937 3C 1dxy 0.031121 0.034685 -0.025453 0.002707 -0.012668 0.030041 3C 2dz2 0.031495 -0.000542 -0.058104 0.045589 0.041234 -0.047274 3C 2dxz -0.037259 0.029899 0.182848 -0.138281 0.006083 -0.012903 3C 2dyz -0.076573 -0.085585 0.055187 -0.006090 -0.006015 0.036638 3C 2dx2y2 -0.041785 -0.006246 0.068005 -0.051641 -0.045900 0.080734 3C 2dxy 0.123217 0.195862 0.028084 -0.103225 -0.004384 0.000863 3C 1f0 0.029885 0.046852 0.001448 -0.019128 -0.000756 0.010412 3C 1f+1 -0.001422 -0.007122 -0.016796 0.011913 -0.010006 0.004022 3C 1f-1 -0.031394 -0.041840 0.010999 0.007334 0.006109 -0.014395 3C 1f+2 -0.052762 -0.055968 0.044394 -0.010809 0.003609 -0.018586 3C 1f-2 0.014149 0.018203 -0.018262 0.003945 -0.018695 0.022985 3C 1f+3 -0.015770 -0.002919 0.035314 -0.023586 0.005043 -0.008473 3C 1f-3 -0.049561 -0.047147 0.069481 -0.029175 0.017530 -0.030245 4C 1s 0.001682 -0.001369 -0.000436 -0.000427 0.000663 0.001726 4C 2s 0.003491 -0.002406 -0.000437 -0.001238 0.002960 0.005072 4C 3s -0.027379 -0.020960 -0.014416 0.021238 -0.025424 -0.023108 4C 4s 0.042200 0.180609 0.048612 -0.041657 0.018703 -0.096887 4C 5s -0.025675 0.019903 -0.052370 0.086087 -0.362390 -0.223672 4C 1pz -0.006356 0.012189 0.001105 0.002142 0.088122 0.068003 4C 1px 0.005950 -0.023007 -0.002692 0.003941 -0.299798 -0.250569 4C 1py -0.001679 -0.002897 0.001049 0.001036 -0.073040 -0.064294 4C 2pz 0.010439 0.136580 0.092230 0.011304 0.154894 0.194129 4C 2px -0.206896 -0.216882 -0.222243 0.020305 -0.654556 -0.835982 4C 2py -0.093616 -0.055100 -0.032524 -0.002121 -0.176719 -0.235252 4C 3pz 0.115442 0.057507 0.151490 -0.049542 0.404196 0.427948 4C 3px -0.157688 -0.000351 0.003808 0.041695 -0.557015 -0.825170 4C 3py 0.000767 0.067249 0.090209 -0.018676 0.014938 -0.091787 4C 1dz2 -0.055648 -0.000400 0.070505 -0.048345 0.049442 0.043581 4C 1dxz 0.114156 -0.025823 -0.109904 0.058726 -0.056430 -0.038372 4C 1dyz 0.004308 0.050766 -0.058860 0.056353 0.007115 0.003397 4C 1dx2y2 -0.003210 0.083724 -0.070928 0.077868 -0.006956 -0.020286 4C 1dxy 0.066878 -0.152409 0.070028 -0.107126 -0.059611 -0.045166 4C 2dz2 0.190371 -0.116889 0.077114 -0.078394 -0.151819 -0.040843 4C 2dxz -0.246836 0.149488 -0.114045 0.098782 0.282922 0.160679 4C 2dyz 0.029501 0.135406 -0.126605 0.115764 0.020564 0.014866 4C 2dx2y2 -0.032119 0.216622 -0.164505 0.197667 0.016056 -0.014202 4C 2dxy -0.221211 -0.217071 0.314360 -0.306596 0.159751 0.067489 4C 1f0 -0.276712 0.020589 0.190379 -0.108843 -0.132534 -0.121331 4C 1f+1 0.285067 -0.044950 -0.201131 0.108541 0.128768 0.115845 4C 1f-1 -0.078794 0.101037 -0.027422 0.056874 -0.043041 -0.038070 4C 1f+2 0.123733 0.020339 -0.090586 0.063485 0.044416 0.055328 4C 1f-2 0.343940 -0.202002 -0.074095 -0.029233 0.156593 0.154898 4C 1f+3 0.200910 -0.194121 0.026667 -0.086416 0.063402 0.089022 4C 1f-3 0.025607 -0.041053 0.035727 -0.030655 -0.015950 0.015844 5C 1s 0.001209 0.000738 -0.000033 0.000124 -0.000301 0.000866 5C 2s 0.002635 0.001396 0.000343 0.000011 -0.001608 0.003472 5C 3s 0.000191 0.021563 -0.044305 0.025904 0.002362 -0.038432 5C 4s -0.091891 -0.116863 0.171039 -0.130210 0.037863 0.078567 5C 5s 0.107225 -0.009587 -0.035147 -0.015563 0.140967 -0.236888 5C 1pz -0.031483 -0.010270 0.000132 -0.003285 -0.071398 0.081117 5C 1px 0.079070 0.016127 0.001323 0.011288 0.219813 -0.257223 5C 1py 0.022042 0.006555 -0.003362 0.004786 0.039273 -0.043676 5C 2pz -0.065264 -0.078154 0.083611 0.001734 -0.131431 0.246549 5C 2px 0.299401 0.275522 -0.293341 0.027608 0.492059 -0.893635 5C 2py 0.072303 0.074480 -0.040627 -0.007495 0.040806 -0.098934 5C 3pz -0.081324 -0.050508 0.014570 0.012312 -0.222388 0.377046 5C 3px 0.171878 -0.037565 -0.031621 0.052898 0.353796 -0.770802 5C 3py 0.086053 0.063423 -0.001751 -0.024721 0.194303 -0.333129 5C 1dz2 0.001668 0.048949 0.085193 -0.075367 -0.024365 0.030967 5C 1dxz 0.012108 -0.061403 -0.127189 0.114663 0.017230 -0.027762 5C 1dyz 0.036062 0.036583 -0.017890 -0.000605 0.028813 -0.029110 5C 1dx2y2 0.038113 0.038134 -0.028258 0.001454 0.041067 -0.044425 5C 1dxy -0.086694 -0.147597 -0.041194 0.085972 -0.056231 0.047514 5C 2dz2 0.128247 0.199919 0.144016 -0.147071 0.096547 -0.040297 5C 2dxz -0.139704 -0.268793 -0.240412 0.245652 -0.128283 0.073464 5C 2dyz -0.033194 0.032277 -0.020520 -0.015967 -0.086755 0.027838 5C 2dx2y2 -0.062474 -0.040975 -0.006803 -0.005329 -0.092536 0.029335 5C 2dxy 0.012730 -0.209932 -0.229969 0.280328 0.127468 -0.092583 5C 1f0 0.002540 0.067392 0.128603 -0.113939 0.045788 -0.058696 5C 1f+1 -0.032421 -0.092402 -0.103631 0.103435 -0.021581 0.016164 5C 1f-1 0.026051 0.018718 -0.111395 0.059612 -0.072550 0.084584 5C 1f+2 0.082750 0.080658 -0.144980 0.065835 -0.106811 0.155214 5C 1f-2 -0.047306 -0.047241 0.116357 -0.051760 0.081258 -0.076198 5C 1f+3 0.099784 0.195589 0.023010 -0.084086 -0.037445 0.102918 5C 1f-3 0.089687 0.146788 -0.068606 -0.016801 -0.087866 0.145656 6C 1s -0.001212 0.000736 -0.000033 -0.000125 -0.000307 -0.000862 6C 2s -0.002639 0.001392 0.000340 -0.000009 -0.001627 -0.003455 6C 3s -0.000224 0.021413 -0.043985 -0.026382 0.002513 0.038286 6C 4s 0.092180 -0.115995 0.169518 0.132010 0.037747 -0.078391 6C 5s -0.106975 -0.010098 -0.035396 0.015244 0.141828 0.235015 6C 1pz -0.031499 0.010180 -0.000142 -0.003290 0.071672 0.080486 6C 1px 0.079092 -0.015901 -0.001319 0.011272 -0.220720 -0.255276 6C 1py 0.022049 -0.006489 0.003335 0.004821 -0.039411 -0.043319 6C 2pz -0.065331 0.078004 -0.083829 0.000618 0.132202 0.245065 6C 2px 0.299663 -0.274810 0.293569 0.031301 -0.495148 -0.887959 6C 2py 0.072557 -0.074461 0.040812 -0.006924 -0.041096 -0.098517 6C 3pz -0.081423 0.050127 -0.014813 0.012169 0.223788 0.374935 6C 3px 0.171631 0.037891 0.031407 0.053149 -0.356738 -0.767418 6C 3py 0.086246 -0.063080 0.002144 -0.024719 -0.195545 -0.331216 6C 1dz2 -0.001976 0.049258 0.084305 0.076217 -0.024440 -0.030689 6C 1dxz -0.011712 -0.061868 -0.125837 -0.115932 0.017256 0.027492 6C 1dyz -0.036125 0.036487 -0.017936 0.000368 0.028871 0.028857 6C 1dx2y2 -0.038156 0.038017 -0.028275 -0.001805 0.041193 0.044053 6C 1dxy 0.087164 -0.147691 -0.040082 -0.086213 -0.056322 -0.047116 6C 2dz2 -0.129089 0.200217 0.142170 0.148449 0.096649 0.039849 6C 2dxz 0.140811 -0.269349 -0.237375 -0.247982 -0.128524 -0.072750 6C 2dyz 0.033086 0.032389 -0.020692 0.015632 -0.086822 -0.027318 6C 2dx2y2 0.062550 -0.040729 -0.006832 0.005204 -0.092530 -0.028736 6C 2dxy -0.011654 -0.211127 -0.226571 -0.282295 0.127704 0.091427 6C 1f0 0.002990 -0.067891 -0.127196 -0.115210 -0.046088 -0.058385 6C 1f+1 -0.032901 0.092800 0.102353 0.104417 0.021682 0.016108 6C 1f-1 0.025867 -0.018330 0.110669 0.060837 0.072983 0.084002 6C 1f+2 0.082704 -0.080125 0.144178 0.067476 0.107584 0.154189 6C 1f-2 -0.047234 0.046866 -0.115732 -0.053068 -0.081646 -0.075593 6C 1f+3 0.100383 -0.195650 -0.021951 -0.084077 0.037966 0.102264 6C 1f-3 0.089926 -0.146536 0.068837 -0.015860 0.088597 0.144700 7C 1s -0.001680 -0.001373 -0.000442 0.000424 0.000652 -0.001722 7C 2s -0.003488 -0.002414 -0.000454 0.001236 0.002930 -0.005065 7C 3s 0.027528 -0.020939 -0.014157 -0.021383 -0.025249 0.023127 7C 4s -0.042989 0.180739 0.048085 0.042053 0.019188 0.096376 7C 5s 0.025207 0.019846 -0.051436 -0.086658 -0.361167 0.224377 7C 1pz -0.006361 -0.012215 -0.001126 0.002149 -0.087753 0.068216 7C 1px 0.006008 0.023048 0.002637 0.003932 0.298426 -0.251233 7C 1py -0.001657 0.002899 -0.001065 0.001018 0.072687 -0.064452 7C 2pz 0.010965 -0.136630 -0.092307 0.010486 -0.153850 0.194531 7C 2px -0.208041 0.216472 0.221678 0.022421 0.649938 -0.836493 7C 2py -0.093955 0.055041 0.032363 -0.001916 0.175423 -0.235217 7C 3pz 0.115653 -0.057424 -0.150813 -0.051179 -0.401911 0.428849 7C 3px -0.157421 0.000127 -0.004507 0.041633 0.552752 -0.826272 7C 3py 0.001135 -0.067362 -0.090012 -0.019613 -0.015372 -0.091672 7C 1dz2 0.055647 -0.000269 0.070062 0.049123 0.049151 -0.043657 7C 1dxz -0.114123 -0.026063 -0.109424 -0.059920 -0.056128 0.038472 7C 1dyz -0.004355 0.050799 -0.058292 -0.057080 0.007104 -0.003467 7C 1dx2y2 0.003087 0.083817 -0.070142 -0.078785 -0.006834 0.020188 7C 1dxy -0.066704 -0.152694 0.068880 0.108137 -0.059306 0.045376 7C 2dz2 -0.190694 -0.117464 0.076136 0.079429 -0.151570 0.041562 7C 2dxz 0.247326 0.150326 -0.112816 -0.100303 0.281989 -0.161570 7C 2dyz -0.029762 0.135517 -0.125488 -0.117361 0.020456 -0.015006 7C 2dx2y2 0.031848 0.216923 -0.162485 -0.199829 0.016154 0.013909 7C 2dxy 0.221895 -0.216775 0.311495 0.310435 0.159289 -0.067791 7C 1f0 -0.276732 -0.021166 -0.189580 -0.110943 0.132071 -0.121671 7C 1f+1 0.285001 0.045578 0.200336 0.110725 -0.128348 0.116173 7C 1f-1 -0.078651 -0.101334 0.026776 0.057334 0.042880 -0.038058 7C 1f+2 0.123832 -0.020130 0.090089 0.064538 -0.044207 0.055419 7C 1f-2 0.343730 0.202944 0.074734 -0.028695 -0.155989 0.155079 7C 1f+3 0.200690 0.194818 -0.025616 -0.087018 -0.063059 0.088919 7C 1f-3 0.025612 0.041143 -0.035392 -0.031101 0.016001 0.015669 8C 1s 0.001260 -0.001980 0.001389 0.000151 0.000597 0.001259 8C 2s 0.001047 -0.002435 0.001842 0.000124 0.002135 0.003583 8C 3s 0.007077 0.005997 -0.003755 0.007863 -0.041287 -0.055297 8C 4s -0.105800 0.170606 -0.126902 -0.034279 -0.047016 -0.099539 8C 5s 0.263644 -0.137383 -0.023225 -0.084837 -0.465781 -0.493942 8C 1pz -0.006418 0.002278 -0.014669 -0.010535 -0.001361 -0.004252 8C 1px 0.025115 -0.024250 0.020992 0.005212 0.001083 0.000788 8C 1py 0.009621 -0.014471 0.002282 -0.003899 0.004712 0.005756 8C 2pz 0.010764 0.079798 0.126320 0.157050 -0.116383 -0.145838 8C 2px -0.055266 0.045314 0.040282 0.034105 0.137278 0.113173 8C 2py -0.049599 0.082342 0.053710 0.070288 0.054138 0.124378 8C 3pz -0.015891 0.013167 0.012994 -0.004725 0.060116 0.020719 8C 3px -0.028042 0.022268 -0.052609 -0.018295 0.000970 0.129884 8C 3py 0.007700 -0.002882 -0.001802 -0.028122 -0.036474 -0.024884 8C 1dz2 -0.009703 0.009029 -0.007675 -0.002556 -0.001290 -0.005040 8C 1dxz 0.025299 -0.025100 0.031649 0.014368 0.011396 0.027469 8C 1dyz 0.023314 -0.024934 0.025499 0.008068 0.009122 0.017100 8C 1dx2y2 0.011527 -0.009565 0.016463 0.009027 -0.000985 0.002939 8C 1dxy -0.031161 0.034561 -0.025425 -0.003018 -0.012832 -0.029903 8C 2dz2 -0.031389 -0.000776 -0.057594 -0.046183 0.041356 0.046943 8C 2dxz 0.036851 0.030509 0.181232 0.140182 0.006276 0.012831 8C 2dyz 0.076699 -0.085300 0.055158 0.006756 -0.006071 -0.036503 8C 2dx2y2 0.041665 -0.005950 0.067433 0.052334 -0.046135 -0.080236 8C 2dxy -0.123760 0.195836 0.026799 0.103290 -0.004521 -0.000770 8C 1f0 0.030015 -0.046835 -0.001205 -0.019086 0.000829 0.010355 8C 1f+1 -0.001474 0.007178 0.016644 0.012081 0.010026 0.003976 8C 1f-1 -0.031483 0.041771 -0.011102 0.007170 -0.006204 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-0.166272 -0.175968 -0.306060 0.291497 35O 2dz2 0.171352 0.138302 -0.071357 -0.124372 -0.223042 0.182377 35O 2dxz -0.067090 0.177559 -0.231120 -0.200063 0.299755 -0.309187 35O 2dyz 0.167503 0.052127 0.076196 0.051319 0.198111 -0.157495 35O 2dx2y2 -0.047834 0.316178 -0.281235 -0.331920 0.181688 -0.164603 35O 2dxy -0.002749 -0.205632 0.217370 0.231581 0.371714 -0.375213 35O 1f0 0.140571 -0.023857 0.122569 0.085699 -0.103660 0.105347 35O 1f+1 -0.109698 -0.050889 -0.055604 -0.015287 -0.024291 0.011418 35O 1f-1 -0.019573 0.050455 -0.049672 -0.052704 -0.047521 0.037081 35O 1f+2 -0.104058 0.022763 -0.089860 -0.063616 0.077504 -0.070260 35O 1f-2 -0.155487 -0.029149 -0.079194 -0.038986 0.127989 -0.124377 35O 1f+3 -0.131342 -0.224958 0.100716 0.152549 0.021609 -0.033687 35O 1f-3 -0.039234 0.020672 -0.077312 -0.064874 -0.118744 0.109531 708 709 710 711 712 713 7.05727 7.09655 7.15128 7.17553 7.18939 7.22116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000295 -0.000302 -0.000120 0.004355 0.000352 -0.000069 0Cr 2s 0.000770 -0.002105 -0.000692 0.014812 0.001579 -0.000128 0Cr 3s 0.005678 -0.007936 -0.002920 0.089737 0.007865 -0.001280 0Cr 4s -0.013950 0.035041 0.010761 -0.216271 -0.023465 0.001518 0Cr 5s 0.076391 -0.235144 -0.069307 0.159532 0.096946 -0.051775 0Cr 6s -0.001918 0.002729 -0.037901 -0.164049 -0.024551 -0.007695 0Cr 1pz -0.008081 0.000212 -0.000177 -0.002338 0.000547 0.000154 0Cr 1px -0.002026 -0.000062 0.000206 0.006394 0.000864 0.000252 0Cr 1py 0.002390 -0.000626 -0.002076 0.000924 -0.000616 0.001575 0Cr 2pz 0.041574 -0.000926 0.001717 0.010517 -0.005258 -0.000659 0Cr 2px 0.010337 0.000266 -0.000926 -0.029110 -0.006168 -0.001431 0Cr 2py -0.012377 0.002726 0.011858 -0.004001 0.003590 -0.007422 0Cr 3pz -0.149610 0.001912 -0.012065 -0.016637 0.052052 -0.000569 0Cr 3px -0.034354 -0.002029 0.001487 0.062247 0.044180 0.008394 0Cr 3py 0.048084 -0.001552 -0.047397 0.007337 -0.018955 0.008193 0Cr 1dz2 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1.006414 -0.030245 0.042917 -0.128494 -0.336797 0.003590 0Cr 4px 0.225923 0.072049 0.007833 -0.016736 -0.190362 -0.026965 0Cr 4py -0.344577 -0.044141 0.109711 0.010358 0.078861 0.079029 0Cr 4dz2 -0.064874 0.137615 0.033831 -0.059994 -0.036994 0.097643 0Cr 4dxz 0.113254 -0.022064 -0.031377 -0.033933 0.128149 -0.021436 0Cr 4dyz 0.064617 0.340421 0.039532 -0.031711 0.100655 0.267306 0Cr 4dx2y2 0.089107 0.030404 -0.001458 0.104524 0.054408 0.039629 0Cr 4dxy -0.014060 0.116002 -0.112732 0.042525 -0.021952 0.107681 0Cr 1f0 -0.002953 -0.001113 -0.001791 0.000048 0.006312 -0.001005 0Cr 1f+1 -0.008783 -0.001178 -0.001176 0.000309 0.002720 0.007683 0Cr 1f-1 -0.005483 -0.000530 -0.000748 -0.002354 -0.006048 -0.003035 0Cr 1f+2 0.011327 -0.001242 0.001033 0.000734 0.007601 -0.005611 0Cr 1f-2 0.006428 -0.001185 -0.001934 -0.000379 0.001785 0.021050 0Cr 1f+3 -0.004735 0.001347 0.003360 -0.000815 -0.004096 -0.004212 0Cr 1f-3 0.002938 -0.003720 -0.005509 -0.001469 0.000507 -0.007447 1Cr 1s 0.000271 0.000301 0.000108 0.004353 -0.000374 -0.000068 1Cr 2s 0.000701 0.002104 0.000653 0.014804 -0.001655 -0.000123 1Cr 3s 0.005216 0.007929 0.002683 0.089699 -0.008326 -0.001266 1Cr 4s -0.012895 -0.035027 -0.010202 -0.216163 0.024587 0.001430 1Cr 5s 0.071584 0.235170 0.068933 0.159161 -0.097793 -0.051134 1Cr 6s -0.002437 -0.002676 0.038333 -0.163829 0.025406 -0.007341 1Cr 1pz 0.008085 0.000224 -0.000183 0.002342 0.000535 -0.000213 1Cr 1px 0.002018 -0.000060 0.000223 -0.006388 0.000897 -0.000249 1Cr 1py -0.002389 -0.000618 -0.002075 -0.000934 -0.000611 -0.001663 1Cr 2pz -0.041584 -0.000988 0.001743 -0.010545 -0.005205 0.000922 1Cr 2px -0.010322 0.000256 -0.001004 0.029072 -0.006319 0.001416 1Cr 2py 0.012367 0.002685 0.011852 0.004056 0.003570 0.007808 1Cr 3pz 0.149557 0.002093 -0.012100 0.016881 0.051967 0.000350 1Cr 3px 0.034603 -0.002004 0.001650 -0.062010 0.044506 -0.008315 1Cr 3py -0.048006 -0.001445 -0.047384 -0.007564 -0.018921 -0.008549 1Cr 1dz2 -0.001528 -0.015352 -0.004052 -0.005916 0.004915 -0.015399 1Cr 1dxz 0.001729 0.003122 0.006361 -0.005656 -0.008695 0.001577 1Cr 1dyz 0.000242 -0.036208 -0.005984 -0.000233 -0.004896 -0.038603 1Cr 1dx2y2 -0.002292 -0.003377 -0.004417 0.009299 -0.001880 -0.003606 1Cr 1dxy -0.001167 -0.010790 0.013041 0.004488 0.003080 -0.014754 1Cr 2dz2 -0.023301 0.030412 0.011141 0.030214 -0.006712 0.043121 1Cr 2dxz 0.035584 -0.005131 -0.015602 0.021726 0.017834 -0.001767 1Cr 2dyz 0.014256 0.067170 0.017945 0.001053 0.010549 0.104401 1Cr 2dx2y2 0.032435 0.003572 0.011829 -0.042796 -0.004759 0.006568 1Cr 2dxy -0.005580 0.014142 -0.030269 -0.019284 -0.009743 0.043985 1Cr 3dz2 0.197847 0.254240 -0.021373 -0.080394 0.001200 -0.128524 1Cr 3dxz -0.252918 -0.047253 0.059399 -0.010313 -0.154791 0.009532 1Cr 3dyz -0.099790 0.690814 -0.027219 0.033408 -0.023643 -0.310333 1Cr 3dx2y2 -0.219930 0.091014 -0.049249 0.111413 0.099173 -0.017994 1Cr 3dxy 0.034024 0.291221 0.133127 0.052477 0.096743 -0.145389 1Cr 4pz -1.005739 -0.031238 0.042484 0.126867 -0.337443 -0.004348 1Cr 4px -0.228412 0.071975 0.007800 0.015748 -0.190468 0.027027 1Cr 4py 0.344100 -0.044697 0.109702 -0.009664 0.078950 -0.079341 1Cr 4dz2 -0.065323 -0.137712 -0.033567 -0.059904 0.037218 0.097395 1Cr 4dxz 0.112714 0.022171 0.031458 -0.034524 -0.127952 -0.021216 1Cr 4dyz 0.064749 -0.340397 -0.039154 -0.032379 -0.100706 0.267293 1Cr 4dx2y2 0.090134 -0.030309 0.001219 0.104238 -0.054969 0.039741 1Cr 4dxy -0.013480 -0.115897 0.112720 0.042941 0.021651 0.108273 1Cr 1f0 0.002971 -0.001105 -0.001789 -0.000025 0.006310 0.000835 1Cr 1f+1 0.008774 -0.001164 -0.001180 -0.000297 0.002725 -0.007796 1Cr 1f-1 0.005488 -0.000500 -0.000753 0.002321 -0.006063 0.002508 1Cr 1f+2 -0.011332 -0.001266 0.001037 -0.000698 0.007601 0.005815 1Cr 1f-2 -0.006433 -0.001179 -0.001949 0.000379 0.001791 -0.021307 1Cr 1f+3 0.004722 0.001347 0.003359 0.000808 -0.004100 0.004267 1Cr 1f-3 -0.002935 -0.003711 -0.005507 0.001455 0.000494 0.007289 2C 1s 0.000345 0.000701 0.005004 -0.004660 -0.004120 0.000485 2C 2s 0.001830 -0.000773 0.005075 -0.004988 -0.004344 0.000593 2C 3s -0.048147 0.040125 0.123818 -0.111101 -0.083518 0.077669 2C 4s 0.013408 -0.034196 -1.058555 1.061486 0.868594 -0.220928 2C 5s -0.577168 0.491870 0.256119 0.002483 -0.488115 1.254398 2C 1pz 0.001014 0.007287 -0.003248 -0.002152 0.005661 -0.007003 2C 1px 0.002889 -0.025450 -0.003425 0.004490 0.004719 -0.003231 2C 1py 0.004526 -0.011696 -0.010649 0.003330 0.002957 -0.001811 2C 2pz 0.090758 -0.072448 -0.575890 0.532604 0.399845 -0.042207 2C 2px -0.151602 0.139502 -0.153187 0.140179 0.117550 -0.021034 2C 2py 0.092926 -0.045518 -0.402739 0.367886 0.320453 -0.047851 2C 3pz -0.084882 0.041226 -0.028157 0.142834 0.003716 0.233755 2C 3px 0.013555 0.126786 0.108364 -0.061156 -0.063836 -0.005601 2C 3py -0.039836 0.064671 0.101136 0.016994 -0.084261 0.115377 2C 1dz2 -0.007372 -0.016551 -0.035890 0.031409 0.028834 -0.006467 2C 1dxz 0.026107 0.025507 -0.010277 0.004399 -0.001301 -0.015298 2C 1dyz 0.007121 -0.003328 -0.036815 0.030816 0.025846 -0.013210 2C 1dx2y2 -0.003310 -0.001799 0.006029 -0.004021 0.001026 0.006044 2C 1dxy 0.001473 0.013809 -0.005073 0.003916 0.000750 -0.006935 2C 2dz2 0.024924 -0.102497 -0.189734 0.169454 0.116114 -0.021582 2C 2dxz -0.000913 0.162303 0.015067 -0.012250 -0.015545 0.057876 2C 2dyz 0.053319 -0.033644 -0.194344 0.185951 0.149017 -0.035145 2C 2dx2y2 -0.010554 -0.007807 -0.009083 -0.019625 -0.022934 -0.051280 2C 2dxy -0.046755 0.097396 -0.032334 0.030218 0.025088 -0.018128 2C 1f0 -0.011918 -0.039065 -0.024637 0.021143 0.013624 0.002144 2C 1f+1 0.017943 0.021860 -0.055433 0.049995 0.039767 0.003873 2C 1f-1 0.009066 -0.018205 -0.016717 0.020406 0.015619 -0.005565 2C 1f+2 -0.000099 0.029397 0.048574 -0.052683 -0.048821 0.000450 2C 1f-2 0.020972 0.043873 -0.015342 0.011690 0.003980 -0.007106 2C 1f+3 0.004657 0.036863 0.000240 -0.003416 -0.004056 -0.005657 2C 1f-3 -0.013080 0.001342 -0.024690 0.027284 0.022786 0.017132 3C 1s 0.000981 -0.001054 -0.003824 -0.005447 -0.006496 -0.000583 3C 2s 0.003280 0.000165 -0.004185 -0.006261 -0.007194 -0.000623 3C 3s -0.075115 -0.027935 -0.090553 -0.087151 -0.097794 -0.093086 3C 4s 0.035665 0.055188 0.821896 1.061684 1.214558 0.323512 3C 5s -0.842157 -0.437970 -0.465810 -0.242983 -0.762024 -1.292421 3C 1pz 0.003153 -0.006812 -0.001910 -0.003806 0.001149 0.005053 3C 1px -0.001566 0.023208 0.004946 0.008973 0.015221 0.003087 3C 1py -0.004743 0.004921 -0.003440 0.003415 0.001044 -0.004302 3C 2pz 0.169340 0.122793 0.286176 0.319790 0.344929 0.064295 3C 2px -0.147825 -0.117863 0.246680 0.301781 0.374847 0.080932 3C 2py -0.156072 -0.063152 -0.343822 -0.429909 -0.517002 -0.089567 3C 3pz -0.052739 -0.016860 -0.011103 0.078451 0.026342 -0.154526 3C 3px -0.024872 -0.139305 -0.097160 -0.073231 -0.189182 -0.068590 3C 3py 0.063219 0.011880 0.020376 -0.099779 0.021241 0.175057 3C 1dz2 -0.003992 0.006719 0.000293 0.001943 0.002523 -0.001899 3C 1dxz 0.023942 -0.015787 0.011174 0.007519 0.008650 0.016676 3C 1dyz 0.014871 -0.014108 -0.029758 -0.039617 -0.050416 -0.008571 3C 1dx2y2 0.000667 -0.012019 -0.016721 -0.019828 -0.023237 -0.005352 3C 1dxy -0.024917 0.014681 -0.016283 -0.009214 -0.007396 -0.021248 3C 2dz2 0.043143 0.069843 0.014031 0.000252 -0.001551 -0.011093 3C 2dxz 0.017683 -0.088682 0.025964 0.028871 0.016774 -0.041372 3C 2dyz -0.032603 -0.087125 -0.189759 -0.224279 -0.264333 -0.102001 3C 2dx2y2 -0.086134 -0.102044 -0.037466 -0.077361 -0.091132 0.012918 3C 2dxy -0.018839 0.095452 -0.027938 -0.052028 -0.038695 0.032364 3C 1f0 -0.015225 0.017583 0.012055 0.014233 0.019035 -0.005722 3C 1f+1 -0.000567 0.000755 0.028093 0.036925 0.041749 -0.006021 3C 1f-1 0.015421 -0.017835 0.000476 0.004949 0.008945 -0.001456 3C 1f+2 0.013221 -0.042709 -0.008199 -0.016704 -0.023978 -0.008649 3C 1f-2 -0.032706 0.001798 -0.046571 -0.058894 -0.063936 -0.011254 3C 1f+3 0.002746 -0.021636 0.031221 0.045988 0.048539 -0.005661 3C 1f-3 0.027383 -0.044163 -0.013326 -0.031702 -0.039373 0.009765 4C 1s -0.001675 0.000806 0.029634 -0.027646 -0.023150 0.012072 4C 2s -0.004867 0.003749 0.084021 -0.075894 -0.062218 0.043970 4C 3s 0.024177 -0.054292 -0.668455 0.602696 0.410558 -0.353712 4C 4s 0.095851 0.057739 -1.063420 0.876607 1.193848 -0.823063 4C 5s 0.266612 -0.236266 -0.614034 0.629788 0.536310 -1.089497 4C 1pz -0.056422 0.074186 -0.150633 0.138873 0.108429 -0.090162 4C 1px 0.203160 -0.258773 -0.010909 0.006748 0.000615 0.004934 4C 1py 0.049694 -0.063391 -0.091912 0.080410 0.061090 -0.051372 4C 2pz -0.097010 0.249995 -1.228167 1.104417 1.032446 -0.735224 4C 2px 0.709835 -0.928980 -0.166681 0.107978 0.093722 -0.023139 4C 2py 0.239907 -0.232176 -0.759215 0.687536 0.589697 -0.422502 4C 3pz -0.281008 0.414520 0.128658 0.296222 -0.067859 0.548599 4C 3px 0.413365 -0.615716 -0.021044 0.074435 -0.075177 0.120485 4C 3py 0.007535 -0.017293 0.019144 0.193448 -0.073260 0.351374 4C 1dz2 -0.041052 0.080873 0.056594 -0.061241 -0.046543 -0.022671 4C 1dxz 0.046616 -0.122982 0.139085 -0.129847 -0.106239 0.054681 4C 1dyz 0.010692 -0.001244 -0.023364 0.005540 0.009215 -0.048836 4C 1dx2y2 0.033215 -0.012996 -0.178876 0.171609 0.161567 -0.046746 4C 1dxy 0.017983 -0.094205 -0.091945 0.085761 0.081503 -0.022737 4C 2dz2 -0.002186 -0.053404 0.189173 -0.220874 -0.224283 -0.265266 4C 2dxz -0.118499 0.153552 0.231493 -0.250698 -0.225525 -0.077399 4C 2dyz 0.015327 0.033971 0.277975 -0.237813 -0.197331 -0.176126 4C 2dx2y2 0.053239 0.001684 -0.257043 0.270011 0.259840 0.237155 4C 2dxy -0.124392 0.108147 -0.004421 0.036685 0.055472 0.126118 4C 1f0 0.077858 0.030847 -0.054444 0.039130 0.017396 -0.064730 4C 1f+1 -0.076676 -0.047059 -0.033328 0.039969 0.031040 -0.007180 4C 1f-1 0.059328 0.002246 -0.088399 0.073224 0.051555 -0.093409 4C 1f+2 -0.033058 -0.015008 0.090494 -0.069258 -0.029834 0.078761 4C 1f-2 -0.154747 -0.037399 -0.005784 0.012953 0.029148 0.016216 4C 1f+3 -0.111511 -0.032588 0.019380 0.004938 0.004911 0.025363 4C 1f-3 -0.030836 -0.018003 -0.046332 0.030391 0.021112 -0.022032 5C 1s -0.001016 0.001098 -0.020831 -0.026671 -0.031220 -0.014084 5C 2s -0.003817 0.001670 -0.059528 -0.072079 -0.084181 -0.049021 5C 3s 0.043589 0.022355 0.483878 0.573899 0.567161 0.386248 5C 4s -0.076832 -0.171348 0.700665 0.784485 1.559089 0.901220 5C 5s 0.384442 0.216036 0.548158 0.564915 0.780338 1.216144 5C 1pz -0.090898 -0.090492 0.071967 0.091462 0.095361 0.068761 5C 1px 0.285203 0.257108 0.040777 0.044782 0.058078 0.019639 5C 1py 0.052282 0.055632 -0.095060 -0.115547 -0.125327 -0.085881 5C 2pz -0.256619 -0.339023 0.602785 0.713413 0.976951 0.586922 5C 2px 1.025306 1.012996 0.368794 0.341075 0.532798 0.269544 5C 2py 0.061464 0.163542 -0.783798 -0.917137 -1.203899 -0.752266 5C 3pz -0.325456 -0.314911 -0.114493 0.116890 -0.114637 -0.352731 5C 3px 0.532509 0.589093 -0.030285 0.094958 0.023306 -0.237743 5C 3py 0.304890 0.268299 0.098186 -0.117250 0.139099 0.480349 5C 1dz2 -0.048440 -0.055649 -0.069833 -0.085354 -0.104686 -0.030590 5C 1dxz 0.051434 0.080738 -0.085509 -0.117396 -0.131340 -0.041071 5C 1dyz 0.035437 0.066614 -0.058281 -0.056135 -0.086064 -0.082423 5C 1dx2y2 0.057120 0.073637 0.109439 0.161167 0.201784 0.029350 5C 1dxy -0.043992 -0.115777 0.038038 0.056922 0.060244 0.015350 5C 2dz2 0.011214 0.051341 -0.005743 -0.090834 -0.115682 0.136748 5C 2dxz -0.054920 -0.064461 -0.154165 -0.272079 -0.332398 0.131948 5C 2dyz -0.041321 -0.018518 0.112899 0.156455 0.165475 -0.165783 5C 2dx2y2 -0.053433 -0.062895 0.174005 0.289402 0.357274 -0.305702 5C 2dxy 0.172366 0.090200 0.171447 0.240000 0.279910 -0.075292 5C 1f0 0.036675 -0.011567 -0.013526 -0.020078 -0.035138 -0.016829 5C 1f+1 0.008162 0.011996 0.023446 0.038687 0.028860 0.022109 5C 1f-1 -0.080190 0.017405 -0.026932 -0.017124 -0.027194 -0.053831 5C 1f+2 -0.167131 0.025682 -0.055173 -0.035377 -0.024332 -0.101747 5C 1f-2 0.074049 -0.014387 -0.058006 -0.066315 -0.074368 -0.063662 5C 1f+3 -0.142176 0.030945 0.046175 0.067187 0.068088 0.031503 5C 1f-3 -0.169466 0.028677 -0.057174 -0.022685 -0.016588 -0.072342 6C 1s -0.001021 -0.001095 0.020881 -0.026455 0.031373 -0.014120 6C 2s -0.003834 -0.001662 0.059654 -0.071486 0.084600 -0.049071 6C 3s 0.043791 -0.022404 -0.484977 0.569656 -0.570436 0.386160 6C 4s -0.077118 0.171150 -0.701227 0.774631 -1.564263 0.903354 6C 5s 0.385468 -0.215957 -0.548245 0.559345 -0.784286 1.215481 6C 1pz 0.091233 -0.090481 0.072130 -0.090788 0.095902 -0.068854 6C 1px -0.286272 0.257112 0.040833 -0.044348 0.058330 -0.019705 6C 1py -0.052461 0.055615 -0.095260 0.114654 -0.126008 0.086006 6C 2pz 0.257634 -0.338853 0.604055 -0.706726 0.981108 -0.585827 6C 2px -1.029126 1.012732 0.369294 -0.337203 0.534766 -0.268978 6C 2py -0.061819 0.163410 -0.785429 0.908771 -1.209237 0.751327 6C 3pz 0.326955 -0.314883 -0.113871 -0.117857 -0.114250 0.351904 6C 3px -0.535542 0.589035 -0.029928 -0.094911 0.023657 0.236536 6C 3py -0.306208 0.268264 0.097489 0.118315 0.138770 -0.479314 6C 1dz2 -0.048602 0.055649 0.069987 -0.084630 0.105179 -0.030803 6C 1dxz 0.051584 -0.080699 0.085736 -0.116510 0.132009 -0.041454 6C 1dyz 0.035584 -0.066610 0.058354 -0.055531 0.086411 -0.082271 6C 1dx2y2 0.057348 -0.073660 -0.109747 0.159844 -0.202699 0.029845 6C 1dxy -0.044243 0.115796 -0.038153 0.056529 -0.060563 0.015619 6C 2dz2 0.011400 -0.051423 0.006028 -0.090273 0.116127 0.135788 6C 2dxz -0.055276 0.064598 0.154847 -0.269999 0.333793 0.130254 6C 2dyz -0.041425 0.018551 -0.113406 0.155344 -0.166222 -0.165003 6C 2dx2y2 -0.053570 0.062913 -0.174821 0.287204 -0.358733 -0.303633 6C 2dxy 0.172805 -0.090246 -0.172031 0.238120 -0.281134 -0.074067 6C 1f0 -0.036855 -0.011556 -0.013572 0.019852 -0.035258 0.016522 6C 1f+1 -0.008124 0.011978 0.023516 -0.038481 0.029089 -0.022312 6C 1f-1 0.080446 0.017400 -0.026936 0.016901 -0.027298 0.053632 6C 1f+2 0.167613 0.025713 -0.055194 0.035090 -0.024542 0.101697 6C 1f-2 -0.074272 -0.014379 -0.058117 0.065767 -0.074771 0.063455 6C 1f+3 0.142473 0.031032 0.046308 -0.066710 0.068493 -0.031410 6C 1f-3 0.169910 0.028729 -0.057151 0.022440 -0.016734 0.072273 7C 1s -0.001678 -0.000804 -0.029539 -0.027607 0.023277 0.012178 7C 2s -0.004875 -0.003747 -0.083754 -0.075800 0.062560 0.044143 7C 3s 0.024163 0.054266 0.666364 0.602372 -0.413289 -0.353805 7C 4s 0.096173 -0.057770 1.059800 0.873375 -1.197412 -0.829521 7C 5s 0.267159 0.236834 0.611005 0.628702 -0.538520 -1.087651 7C 1pz 0.056603 0.074338 -0.150127 -0.138712 0.109047 0.090562 7C 1px -0.203803 -0.259245 -0.010911 -0.006808 0.000646 -0.004823 7C 1py -0.049856 -0.063497 -0.091627 -0.080352 0.061446 0.051642 7C 2pz 0.097559 0.250354 -1.224268 -1.102330 1.037429 0.733282 7C 2px -0.711917 -0.930174 -0.166380 -0.108051 0.094210 0.022834 7C 2py -0.240460 -0.232457 -0.756835 -0.686550 0.592801 0.421396 7C 3pz 0.282126 0.415253 0.128993 -0.296181 -0.065952 -0.544494 7C 3px -0.415662 -0.616606 -0.020980 -0.074960 -0.074725 -0.119269 7C 3py -0.007827 -0.017230 0.019372 -0.193785 -0.072039 -0.348362 7C 1dz2 -0.041136 -0.080948 -0.056417 -0.061167 0.046839 -0.021697 7C 1dxz 0.046664 0.123099 -0.138634 -0.129659 0.106838 0.055394 7C 1dyz 0.010685 0.001247 0.023314 0.005555 -0.009216 -0.048198 7C 1dx2y2 0.033272 0.013005 0.178300 0.171261 -0.162360 -0.047960 7C 1dxy 0.018040 0.094273 0.091658 0.085603 -0.081895 -0.023285 7C 2dz2 -0.002106 0.053691 -0.188693 -0.220222 0.225485 -0.261066 7C 2dxz -0.118861 -0.154042 -0.230799 -0.250169 0.226811 -0.074120 7C 2dyz 0.015345 -0.033932 -0.277383 -0.237535 0.198585 -0.172891 7C 2dx2y2 0.053298 -0.001719 0.256380 0.269367 -0.261270 0.232100 7C 2dxy -0.124549 -0.108525 0.004376 0.036412 -0.055697 0.124267 7C 1f0 -0.078280 0.030653 -0.054282 -0.039177 0.017560 0.064395 7C 1f+1 0.077100 -0.046863 -0.033180 -0.039908 0.031206 0.007605 7C 1f-1 -0.059464 0.002163 -0.088118 -0.073191 0.051867 0.092588 7C 1f+2 0.033243 -0.014936 0.090218 0.069342 -0.030125 -0.078482 7C 1f-2 0.155316 -0.037119 -0.005744 -0.012827 0.029209 -0.016160 7C 1f+3 0.111856 -0.032429 0.019375 -0.004871 0.004944 -0.025184 7C 1f-3 0.030913 -0.017986 -0.046202 -0.030408 0.021232 0.022258 8C 1s 0.000984 0.001055 0.003834 -0.005404 0.006527 -0.000605 8C 2s 0.003291 -0.000163 0.004197 -0.006213 0.007230 -0.000652 8C 3s -0.075328 0.027929 0.090757 -0.086370 0.098257 -0.092419 8C 4s 0.035502 -0.055280 -0.824286 1.053192 -1.220346 0.323410 8C 5s -0.844191 0.437857 0.465021 -0.237651 0.764296 -1.290800 8C 1pz -0.003160 -0.006814 -0.001930 0.003806 0.001136 -0.005075 8C 1px 0.001543 0.023212 0.004956 -0.008881 0.015277 -0.003150 8C 1py 0.004757 0.004922 -0.003417 -0.003416 0.001052 0.004367 8C 2pz -0.169973 0.122820 0.286966 -0.317212 0.346593 -0.064049 8C 2px 0.148286 -0.117848 0.247376 -0.299210 0.376519 -0.080856 8C 2py 0.156583 -0.063153 -0.344862 0.426291 -0.519260 0.089359 8C 3pz 0.052821 -0.016866 -0.010776 -0.078380 0.026657 0.153734 8C 3px 0.025438 -0.139301 -0.097249 0.071996 -0.189634 0.069086 8C 3py -0.063303 0.011864 0.019962 0.099981 0.020836 -0.174284 8C 1dz2 -0.004001 -0.006721 -0.000297 0.001930 -0.002534 -0.001910 8C 1dxz 0.024016 0.015797 -0.011181 0.007443 -0.008692 0.016639 8C 1dyz 0.014908 0.014119 0.029841 -0.039278 0.050640 -0.008612 8C 1dx2y2 0.000662 0.012025 0.016763 -0.019664 0.023348 -0.005388 8C 1dxy -0.025000 -0.014690 0.016294 -0.009130 0.007449 -0.021203 8C 2dz2 0.043366 -0.069853 -0.014029 0.000217 0.001556 -0.010968 8C 2dxz 0.017639 0.088690 -0.026071 0.028728 -0.016895 -0.041280 8C 2dyz -0.032831 0.087145 0.190232 -0.222394 0.265576 -0.101999 8C 2dx2y2 -0.086504 0.102039 0.037660 -0.076782 0.091521 0.012714 8C 2dxy -0.018749 -0.095468 0.028115 -0.051768 0.038935 0.032375 8C 1f0 0.015239 0.017598 0.012081 -0.014106 0.019118 0.005612 8C 1f+1 0.000575 0.000752 0.028170 -0.036642 0.041954 0.005831 8C 1f-1 -0.015450 -0.017842 0.000484 -0.004907 0.008972 0.001363 8C 1f+2 -0.013237 -0.042723 -0.008236 0.016550 -0.024073 0.008541 8C 1f-2 0.032783 0.001798 -0.046692 0.058445 -0.064262 0.011406 8C 1f+3 -0.002757 -0.021628 0.031322 -0.045666 0.048789 0.005402 8C 1f-3 -0.027433 -0.044177 -0.013401 0.031465 -0.039549 -0.009622 9C 1s 0.000346 -0.000700 -0.004988 -0.004652 0.004141 0.000538 9C 2s 0.001837 0.000777 -0.005058 -0.004979 0.004367 0.000662 9C 3s -0.048230 -0.040211 -0.123472 -0.110997 0.084047 0.076274 9C 4s 0.012918 0.034034 1.055249 1.059799 -0.873688 -0.221952 9C 5s -0.578471 -0.493373 -0.254771 0.004292 0.487017 1.247978 9C 1pz -0.001021 0.007288 -0.003239 0.002172 0.005639 0.007152 9C 1px -0.002891 -0.025465 -0.003407 -0.004478 0.004738 0.003282 9C 1py -0.004545 -0.011709 -0.010631 -0.003345 0.002967 0.001981 9C 2pz -0.090841 -0.072555 -0.574345 -0.532065 0.402488 0.042122 9C 2px 0.152032 0.139961 -0.152735 -0.139970 0.118201 0.021262 9C 2py -0.093163 -0.045550 -0.401650 -0.367303 0.322252 0.048073 9C 3pz 0.084943 0.041473 -0.027981 -0.142887 0.004614 -0.230979 9C 3px -0.013266 0.126748 0.108185 0.061137 -0.064135 0.004636 9C 3py 0.040002 0.064728 0.101057 -0.017149 -0.084074 -0.115021 9C 1dz2 -0.007428 0.016537 0.035787 0.031358 -0.028980 -0.006606 9C 1dxz 0.026243 -0.025467 0.010257 0.004429 0.001283 -0.015106 9C 1dyz 0.007136 0.003333 0.036713 0.030781 -0.025989 -0.013234 9C 1dx2y2 -0.003319 0.001791 -0.006015 -0.004042 -0.001008 0.005942 9C 1dxy 0.001501 -0.013812 0.005057 0.003923 -0.000767 -0.006865 9C 2dz2 0.024984 0.102558 0.189218 0.169370 -0.116935 -0.022091 9C 2dxz -0.000851 -0.162365 -0.014977 -0.012234 0.015564 0.057740 9C 2dyz 0.053456 0.033698 0.193783 0.185700 -0.149919 -0.035269 9C 2dx2y2 -0.010553 0.007796 0.009090 -0.019476 0.023070 -0.051015 9C 2dxy -0.046915 -0.097542 0.032228 0.030165 -0.025222 -0.017918 9C 1f0 0.011980 -0.039061 -0.024570 -0.021145 0.013724 -0.001934 9C 1f+1 -0.018016 0.021855 -0.055274 -0.049935 0.040005 -0.003266 9C 1f-1 -0.009059 -0.018220 -0.016655 -0.020371 0.015717 0.005501 9C 1f+2 0.000082 0.029406 0.048408 0.052564 -0.049072 -0.000883 9C 1f-2 -0.021100 0.043847 -0.015304 -0.011704 0.004035 0.007072 9C 1f+3 -0.004714 0.036860 0.000232 0.003401 -0.004072 0.005529 9C 1f-3 0.013111 0.001373 -0.024612 -0.027235 0.022923 -0.016537 10H 1s 0.016513 0.037007 0.053607 -0.048411 -0.052888 0.006966 10H 2s 0.127874 0.044963 0.119093 -0.135281 -0.096030 0.099102 10H 3s 0.009201 -0.115303 -0.156349 0.183537 0.176565 -0.126543 10H 1pz 0.030748 -0.004760 -0.000275 -0.004981 -0.006011 0.009168 10H 1px -0.014199 -0.006449 -0.017703 0.024210 0.020995 0.004716 10H 1py 0.007806 -0.009876 -0.018617 0.017343 0.012182 0.003151 11H 1s -0.029198 0.007711 0.014846 -0.010628 -0.012729 0.014019 11H 2s -0.002223 -0.076429 0.008618 -0.015939 -0.005101 -0.003252 11H 3s 0.140525 -0.017355 0.028497 0.021308 0.052713 -0.151233 11H 1pz -0.008889 0.001647 0.027111 -0.021817 -0.019754 0.014733 11H 1px -0.004369 -0.013582 -0.008584 0.002587 0.002014 -0.007546 11H 1py -0.011873 0.013826 -0.007980 0.007501 0.003980 -0.001823 12H 1s -0.017037 0.012557 -0.010634 0.007908 0.007513 0.005063 12H 2s 0.150104 -0.144435 -0.037535 -0.020136 -0.003663 -0.017080 12H 3s 0.096264 -0.034604 0.121450 -0.017042 -0.021857 -0.160705 12H 1pz 0.012083 0.008499 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0.000998 0.000000 -0.000115 3C 1f+1 0.002921 0.029573 -0.002020 -0.001283 -0.002359 -0.000151 3C 1f-1 -0.017459 0.024792 0.001962 -0.000834 -0.000870 -0.000089 3C 1f+2 -0.032571 0.036580 0.002323 -0.005528 -0.001637 0.002127 3C 1f-2 -0.002801 -0.009998 -0.002739 -0.006570 0.000750 0.006874 3C 1f+3 -0.009275 0.039601 0.001440 0.000036 -0.001830 -0.002724 3C 1f-3 -0.039294 0.003365 0.006642 -0.001847 0.000363 -0.001582 4C 1s 0.000260 -0.004133 -0.000946 -0.001658 0.000108 -0.000552 4C 2s 0.004192 0.001456 -0.001710 -0.004555 -0.000566 -0.001017 4C 3s -0.121684 -0.312164 -0.010337 0.009876 0.005200 -0.032143 4C 4s 0.282110 1.411013 0.158943 0.240085 0.024674 0.233498 4C 5s -0.247865 -0.741694 0.102965 -0.039050 -0.359966 -0.071732 4C 1pz 0.042063 0.012408 0.005656 0.004576 0.002071 0.002700 4C 1px -0.165167 -0.028867 -0.017104 -0.000959 -0.001631 0.001040 4C 1py -0.042476 -0.002898 -0.001693 0.005082 0.000203 0.001339 4C 2pz 0.105029 -0.260699 0.116890 0.180064 0.040752 0.019177 4C 2px 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0.018514 0.004588 0.003530 -0.005110 4C 1f+1 -0.438321 -0.084238 -0.021471 -0.006941 0.001132 -0.003788 4C 1f-1 0.075300 -0.074225 0.003053 0.011307 0.005452 -0.002176 4C 1f+2 -0.239126 0.006051 -0.005192 0.002849 -0.000838 0.005487 4C 1f-2 -0.504659 -0.101130 -0.019028 0.001853 -0.004278 0.005678 4C 1f+3 -0.387544 -0.071820 -0.005883 -0.001805 0.002710 -0.000670 4C 1f-3 -0.129053 -0.017225 0.000130 0.001424 0.005877 -0.004436 5C 1s -0.000126 -0.001822 0.000693 -0.000723 0.000151 -0.000105 5C 2s -0.001683 0.006026 0.002119 -0.002616 -0.000418 -0.000220 5C 3s 0.033349 -0.289153 -0.016845 0.017311 0.008634 -0.015383 5C 4s -0.031486 1.059122 -0.025844 0.093843 -0.017530 0.076757 5C 5s 0.162598 -0.877267 -0.003374 -0.058309 -0.394626 -0.069612 5C 1pz -0.003997 -0.000646 -0.000906 -0.001310 0.001205 0.002551 5C 1px 0.023418 -0.019115 -0.014195 0.008550 0.000784 0.002098 5C 1py -0.001037 0.000930 0.000627 -0.002752 -0.001513 -0.002987 5C 2pz 0.022099 -0.190294 0.032171 0.068365 0.000062 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-0.000422 -0.056903 6C 2px 0.063543 0.211126 0.144506 0.054875 0.019128 0.089640 6C 2py -0.021047 -0.304173 -0.009125 -0.064344 -0.002796 0.055757 6C 3pz -0.067546 -0.349945 -0.026116 -0.084089 -0.025205 -0.022833 6C 3px -0.018127 -0.254369 0.218744 -0.022324 -0.083578 0.441650 6C 3py 0.071745 0.501512 0.036600 0.185845 0.072825 -0.030675 6C 1dz2 0.023802 -0.016203 0.008550 0.006132 -0.001228 0.003423 6C 1dxz -0.032809 -0.072432 -0.003755 0.000430 -0.002880 -0.001493 6C 1dyz -0.024792 0.020595 -0.002751 0.002086 -0.001999 -0.003624 6C 1dx2y2 -0.036951 0.066076 -0.011109 -0.006285 0.005260 -0.005663 6C 1dxy 0.052136 0.071055 0.007767 0.002352 -0.001210 0.004944 6C 2dz2 0.092639 -0.146453 0.025881 -0.019891 0.014380 0.003444 6C 2dxz -0.185633 -0.375329 -0.031177 -0.031623 -0.003169 -0.014405 6C 2dyz -0.131868 0.007542 -0.022121 0.017330 0.008720 0.021283 6C 2dx2y2 -0.142752 0.390913 -0.030227 0.022929 -0.022424 -0.006434 6C 2dxy 0.255871 0.318645 0.012509 0.020424 0.012460 0.012800 6C 1f0 -0.083841 -0.070962 -0.008855 -0.006971 0.000776 0.000961 6C 1f+1 0.033846 0.026832 0.004494 0.000435 -0.003786 -0.003484 6C 1f-1 0.077696 0.005348 0.009448 -0.005902 0.001432 0.001704 6C 1f+2 0.173750 0.012955 0.013347 0.002028 0.000867 0.005953 6C 1f-2 -0.072494 -0.085095 -0.011809 -0.006884 0.000709 -0.002965 6C 1f+3 0.144663 0.094046 0.007820 0.006594 -0.006497 -0.001059 6C 1f-3 0.154605 0.058635 0.010988 -0.000072 0.001320 0.001542 7C 1s -0.000286 -0.004141 -0.000933 0.001666 0.000112 0.000551 7C 2s -0.004252 0.001463 -0.001674 0.004571 -0.000559 0.001020 7C 3s 0.121883 -0.312573 -0.010421 -0.009818 0.005406 0.032109 7C 4s -0.279397 1.412131 0.157068 -0.241358 0.023181 -0.233656 7C 5s 0.247986 -0.742667 0.103264 0.038171 -0.359499 0.074021 7C 1pz 0.042295 -0.012503 -0.005623 0.004626 -0.002054 0.002713 7C 1px -0.166397 0.029164 0.017105 -0.001094 0.001638 0.001030 7C 1py -0.042837 0.002964 0.001735 0.005071 -0.000194 0.001341 7C 2pz 0.106317 0.261207 -0.115469 0.181040 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0.083146 2C 3py -0.015277 -0.016531 0.057555 -0.003813 0.055446 0.236596 2C 1dz2 -0.001792 -0.000357 0.026577 0.022745 0.001961 -0.007241 2C 1dxz -0.002957 -0.001144 0.050977 0.043021 0.000316 -0.017379 2C 1dyz -0.001744 -0.000088 0.047869 0.040678 -0.000995 -0.010714 2C 1dx2y2 0.002400 0.000001 -0.044674 -0.037661 0.000791 0.011985 2C 1dxy 0.001028 0.000183 -0.021666 -0.017833 0.000879 0.010980 2C 2dz2 -0.003829 0.009369 0.007785 0.017423 -0.017266 -0.099600 2C 2dxz 0.002103 0.001762 -0.039261 -0.025823 -0.009474 -0.094837 2C 2dyz -0.010421 0.004159 0.042712 0.045640 -0.006503 -0.102523 2C 2dx2y2 0.001750 -0.000543 0.035349 0.020841 0.001316 0.128058 2C 2dxy -0.001810 0.001792 0.002325 0.002218 0.001363 0.017969 2C 1f0 0.001045 0.000977 -0.019513 -0.017371 0.001698 0.031393 2C 1f+1 0.003220 0.000205 -0.076476 -0.064074 0.003031 0.055180 2C 1f-1 0.000516 0.000080 -0.010682 -0.011567 0.005988 0.078569 2C 1f+2 -0.008199 -0.001831 0.170165 0.142180 -0.002835 -0.088625 2C 1f-2 0.001006 0.000309 -0.023522 -0.019464 0.001324 0.027273 2C 1f+3 -0.000183 -0.000303 0.012211 0.010186 -0.000057 0.002698 2C 1f-3 -0.005352 -0.001969 0.107993 0.087958 0.001606 0.003097 3C 1s -0.966840 0.950906 0.017502 -0.046383 -0.272678 0.038342 3C 2s 1.280273 -1.259243 -0.023235 0.061729 0.362913 -0.051161 3C 3s -1.496607 1.463534 0.027283 -0.069181 -0.495612 0.072045 3C 4s -0.873849 0.922080 0.002608 -0.089490 0.849563 -0.106204 3C 5s -1.213195 1.121201 0.119665 0.069743 -1.454515 0.111132 3C 1pz 0.068091 -0.066225 -0.001630 0.003229 0.030271 -0.004059 3C 1px -0.022587 0.021912 -0.000338 -0.001384 0.006440 -0.000422 3C 1py -0.036236 0.035161 0.001491 -0.001576 -0.024599 0.001321 3C 2pz -0.020850 0.063288 -0.013193 -0.016406 0.496426 -0.057752 3C 2px 0.103830 -0.081474 -0.013916 -0.000374 0.219907 -0.029360 3C 2py 0.055887 -0.110529 0.007661 0.020648 -0.622101 0.063322 3C 3pz -0.142131 0.109330 0.011669 0.010457 -0.187694 0.036072 3C 3px 0.106159 -0.134341 0.014243 0.006565 -0.195860 0.010352 3C 3py 0.110456 -0.059354 -0.017128 0.003658 0.255218 0.016451 3C 1dz2 0.033674 -0.033561 -0.000239 0.001161 0.004330 -0.003027 3C 1dxz 0.031454 -0.030157 0.000073 0.001613 0.005961 -0.001152 3C 1dyz 0.025073 -0.025455 -0.000625 0.000440 0.014787 -0.000934 3C 1dx2y2 -0.044999 0.043236 0.001026 -0.002286 -0.007243 -0.000099 3C 1dxy -0.056973 0.054742 0.001196 -0.002906 -0.015874 0.002305 3C 2dz2 0.024006 -0.021540 -0.004736 0.004536 0.042848 0.004154 3C 2dxz -0.036067 0.042536 -0.000378 -0.004324 0.104006 -0.009239 3C 2dyz -0.062884 0.050728 0.005994 0.004234 -0.054603 0.003091 3C 2dx2y2 -0.011562 0.005106 0.001305 0.003788 -0.112856 0.018145 3C 2dxy 0.004624 -0.012536 0.001383 0.004360 -0.083858 0.011660 3C 1f0 -0.049296 0.048643 0.000109 -0.002605 0.014674 -0.000893 3C 1f+1 0.009697 -0.009944 0.000468 0.000586 -0.024992 0.002102 3C 1f-1 -0.019128 0.019566 0.000520 -0.001456 0.020652 -0.001539 3C 1f+2 0.072207 -0.070488 -0.002204 0.003190 0.053154 -0.006261 3C 1f-2 0.170620 -0.167470 -0.004476 0.008526 0.092403 -0.009765 3C 1f+3 0.010704 -0.011338 0.001233 0.001124 -0.053751 0.005626 3C 1f-3 0.021535 -0.020592 -0.000798 0.001180 0.024290 -0.002664 4C 1s 0.005595 0.017148 -0.376132 -0.271923 -0.078796 -0.945214 4C 2s -0.007721 -0.023027 0.507974 0.367555 0.106530 1.277928 4C 3s 0.020303 0.037280 -0.599084 -0.455906 -0.123499 -1.340642 4C 4s -0.045442 -0.073142 -0.125351 -0.018777 0.055834 -0.072338 4C 5s -0.150623 0.002275 0.192501 0.113519 -0.160385 -1.440482 4C 1pz -0.000957 -0.000626 0.040986 0.030344 0.002257 -0.021455 4C 1px -0.000479 -0.000255 0.004076 0.004024 0.001456 -0.006244 4C 1py 0.000730 -0.000955 0.024443 0.018318 -0.005729 -0.016141 4C 2pz -0.000556 0.030331 -0.995752 -0.710371 -0.114628 -1.213228 4C 2px -0.004026 -0.002660 -0.087490 -0.064725 -0.026446 -0.245375 4C 2py -0.006280 0.019022 -0.598311 -0.425799 -0.044294 -0.784614 4C 3pz -0.017005 -0.107108 -0.042520 -0.211585 0.105796 0.488988 4C 3px -0.015757 0.021820 0.126151 0.037801 0.012251 0.043422 4C 3py 0.004761 -0.039584 0.037096 -0.091816 -0.012977 0.261350 4C 1dz2 -0.000352 -0.000652 0.015121 0.013451 0.000915 0.021894 4C 1dxz -0.001711 -0.002761 0.051978 0.036734 0.008292 0.104484 4C 1dyz -0.000509 0.002833 -0.026756 -0.014178 -0.007272 -0.092793 4C 1dx2y2 0.001702 0.003153 -0.073206 -0.051235 -0.014569 -0.172952 4C 1dxy 0.001366 0.002587 -0.042037 -0.027889 -0.010121 -0.121586 4C 2dz2 -0.006736 -0.006786 0.403292 0.297774 0.027480 0.313782 4C 2dxz 0.001019 -0.005497 0.319555 0.234939 0.026764 0.325635 4C 2dyz -0.009901 -0.019775 0.372912 0.272553 0.027246 0.210912 4C 2dx2y2 0.000310 0.004234 -0.444534 -0.328720 -0.039172 -0.469248 4C 2dxy -0.005962 -0.007956 -0.118989 -0.091052 -0.008937 -0.165137 4C 1f0 0.001039 -0.000732 -0.000574 -0.003808 0.005748 0.073148 4C 1f+1 0.002118 -0.000489 0.042166 0.024867 0.011756 0.157677 4C 1f-1 0.003841 0.001767 -0.097413 -0.080209 0.000254 0.027942 4C 1f+2 -0.002289 0.000392 -0.007802 -0.000011 -0.008462 -0.129502 4C 1f-2 0.000509 0.001198 -0.034583 -0.028225 -0.001711 -0.011633 4C 1f+3 -0.000118 0.001142 -0.024573 -0.019076 -0.001947 -0.025050 4C 1f-3 0.001825 0.000178 0.041288 0.026171 0.008857 0.130779 5C 1s -0.250852 0.272168 -0.019530 -0.034890 0.956825 -0.091535 5C 2s 0.338490 -0.366999 0.026133 0.046885 -1.292155 0.123700 5C 3s -0.429671 0.447852 -0.025458 -0.044408 1.347356 -0.121716 5C 4s -0.041250 0.092713 0.006501 -0.045979 0.087323 -0.055261 5C 5s 0.259299 -0.278410 -0.057284 -0.128628 1.376165 -0.064901 5C 1pz 0.026498 -0.029055 -0.001164 0.001678 0.009644 -0.005850 5C 1px 0.013757 -0.013653 -0.000466 0.000750 0.009833 -0.001447 5C 1py -0.032144 0.035124 -0.000163 -0.003278 -0.019037 -0.001728 5C 2pz -0.516280 0.579099 -0.014053 -0.066173 0.856886 -0.068699 5C 2px -0.206644 0.219275 0.004112 -0.026937 0.539213 -0.063872 5C 2py 0.631478 -0.707980 0.022900 0.085537 -1.093962 0.131638 5C 3pz -0.124700 0.033167 0.056988 0.016419 -0.335046 -0.055314 5C 3px 0.019445 -0.116259 -0.010169 0.029684 -0.136661 0.020322 5C 3py 0.169441 -0.056953 -0.060935 -0.041505 0.392409 -0.040265 5C 1dz2 0.025479 -0.028769 0.003213 0.003657 -0.105131 0.011015 5C 1dxz 0.032039 -0.034366 0.002582 0.002920 -0.090146 0.009113 5C 1dyz 0.025212 -0.033882 0.004267 0.004728 -0.148640 0.014067 5C 1dx2y2 -0.041929 0.045887 -0.002730 -0.005453 0.151473 -0.014186 5C 1dxy -0.013104 0.012844 -0.000333 -0.001353 0.010655 -0.001038 5C 2dz2 0.126480 -0.133630 -0.004107 0.017555 -0.201612 0.026828 5C 2dxz 0.307655 -0.336355 0.005377 0.037461 -0.388511 0.038946 5C 2dyz -0.201567 0.221644 0.000645 -0.010632 0.080470 -0.009116 5C 2dx2y2 -0.389038 0.413886 -0.002403 -0.040677 0.494262 -0.054537 5C 2dxy -0.266405 0.293486 -0.007738 -0.026274 0.283098 -0.023097 5C 1f0 0.070707 -0.073186 0.000905 0.006645 -0.065669 0.006017 5C 1f+1 0.013648 -0.018250 0.002870 0.004517 -0.124585 0.012619 5C 1f-1 0.038120 -0.039099 -0.000325 0.002994 -0.011793 0.001590 5C 1f+2 0.045206 -0.045906 -0.001556 0.002965 0.018528 -0.001494 5C 1f-2 0.036491 -0.031484 -0.003592 -0.001308 0.105778 -0.010747 5C 1f+3 -0.024001 0.018403 0.002552 0.002774 -0.132085 0.014953 5C 1f-3 -0.027905 0.032666 -0.002736 -0.006518 0.129335 -0.013626 6C 1s -0.247837 -0.274902 0.012154 -0.038095 -0.956150 0.048251 6C 2s 0.334424 0.370689 -0.016224 0.051171 1.291242 -0.065176 6C 3s -0.424710 -0.452539 0.016057 -0.048611 -1.346360 0.058525 6C 4s -0.040226 -0.093162 -0.015562 -0.043752 -0.087465 0.062246 6C 5s 0.256226 0.281262 0.030460 -0.137482 -1.375069 -0.000650 6C 1pz -0.026176 -0.029345 -0.001476 -0.001412 0.009636 -0.005259 6C 1px -0.013606 -0.013803 -0.000606 -0.000642 0.009825 -0.000961 6C 1py 0.031756 0.035476 0.000496 0.003245 -0.019023 -0.002585 6C 2pz 0.509871 0.584736 -0.000535 0.067662 0.856279 -0.030622 6C 2px 0.204214 0.221530 0.009416 0.025578 0.538831 -0.039824 6C 2py -0.623643 -0.714873 0.005333 -0.088403 -1.093177 0.082224 6C 3pz 0.124328 0.034539 0.052532 -0.027473 -0.335002 -0.065606 6C 3px -0.018164 -0.116465 -0.015913 -0.027055 -0.136680 0.016614 6C 3py -0.168804 -0.058817 -0.051375 0.052833 0.392374 -0.026631 6C 1dz2 0.025161 0.029047 -0.002416 0.004226 0.105060 -0.006343 6C 1dxz 0.031658 0.034716 -0.001944 0.003377 0.090084 -0.005038 6C 1dyz 0.024837 0.034156 -0.003235 0.005486 0.148538 -0.007503 6C 1dx2y2 -0.041421 -0.046345 0.001584 -0.005890 -0.151369 0.007386 6C 1dxy -0.012962 -0.012987 0.000055 -0.001392 -0.010648 0.000520 6C 2dz2 0.125000 0.135011 0.007534 0.016383 0.201465 -0.017793 6C 2dxz 0.303933 0.339715 0.002223 0.037788 0.388227 -0.021461 6C 2dyz -0.199115 -0.223847 -0.002760 -0.010293 -0.080398 0.004847 6C 2dx2y2 -0.384457 -0.418136 -0.005781 -0.040347 -0.493907 0.032594 6C 2dxy -0.263158 -0.296396 0.002326 -0.027298 -0.282887 0.010212 6C 1f0 -0.069897 -0.073959 -0.000442 -0.006694 -0.065622 0.003029 6C 1f+1 -0.013446 -0.018398 0.001908 -0.005000 -0.124501 0.007120 6C 1f-1 -0.037687 -0.039516 -0.000918 -0.002870 -0.011784 0.001008 6C 1f+2 -0.044698 -0.046401 -0.002118 -0.002596 0.018518 -0.000775 6C 1f-2 -0.036143 -0.031884 -0.003258 0.001999 0.105707 -0.006140 6C 1f+3 0.023798 0.018667 0.001946 -0.003227 -0.131996 0.009151 6C 1f-3 0.027543 0.032970 -0.001377 0.006934 0.129246 -0.007852 7C 1s 0.005772 -0.017074 0.314165 -0.341481 0.078902 0.918015 7C 2s -0.007959 0.022925 -0.424223 0.461488 -0.106673 -1.241137 7C 3s 0.020695 -0.037036 0.495840 -0.566249 0.123637 1.301276 7C 4s -0.046250 0.072638 0.119097 -0.043427 -0.055802 0.075959 7C 5s -0.150586 -0.003929 -0.166100 0.149810 0.160424 1.401771 7C 1pz 0.000962 -0.000615 0.034102 -0.037921 0.002253 -0.020716 7C 1px 0.000482 -0.000250 0.003191 -0.004758 0.001455 -0.006034 7C 1py -0.000720 -0.000963 0.020294 -0.022833 -0.005731 -0.015665 7C 2pz 0.000252 0.030311 -0.833714 0.894824 -0.114729 -1.180126 7C 2px 0.004057 -0.002619 -0.072779 0.080874 -0.026472 -0.237986 7C 2py 0.006088 0.019075 -0.501150 0.536647 -0.044366 -0.762528 7C 3pz 0.018183 -0.106916 0.000594 0.215852 0.106148 0.466342 7C 3px 0.015512 0.021993 0.116066 -0.062231 0.012288 0.042403 7C 3py -0.004327 -0.039634 0.054692 0.082576 -0.012735 0.247455 7C 1dz2 -0.000359 0.000648 -0.012128 0.016198 -0.000919 -0.021166 7C 1dxz -0.001740 0.002740 -0.043586 0.046366 -0.008307 -0.101388 7C 1dyz -0.000479 -0.002838 0.023378 -0.019228 0.007283 0.090161 7C 1dx2y2 0.001735 -0.003132 0.061484 -0.064808 0.014592 0.167867 7C 1dxy 0.001393 -0.002571 0.035610 -0.035712 0.010137 0.118045 7C 2dz2 -0.006799 0.006703 -0.335667 0.372293 -0.027495 -0.305329 7C 2dxz 0.000968 0.005500 -0.266166 0.293997 -0.026779 -0.317317 7C 2dyz -0.010108 0.019657 -0.310946 0.341521 -0.027256 -0.205130 7C 2dx2y2 0.000343 -0.004220 0.369887 -0.410838 0.039201 0.457014 7C 2dxy -0.006053 0.007893 0.098393 -0.112968 0.008951 0.160667 7C 1f0 -0.001031 -0.000743 0.000192 0.003852 0.005757 0.071060 7C 1f+1 -0.002113 -0.000511 0.036337 -0.032773 0.011776 0.153165 7C 1f-1 -0.003858 0.001723 -0.079433 0.098051 0.000261 0.027074 7C 1f+2 0.002285 0.000416 -0.007632 0.001557 -0.008479 -0.125807 7C 1f-2 -0.000521 0.001191 -0.028248 0.034563 -0.001712 -0.011273 7C 1f+3 0.000106 0.001142 -0.020266 0.023597 -0.001950 -0.024337 7C 1f-3 -0.001828 0.000159 0.035219 -0.033878 0.008873 0.127011 8C 1s -0.956319 -0.961488 -0.026443 -0.041973 0.272494 -0.026716 8C 2s 1.266341 1.273256 0.035135 0.055871 -0.362669 0.035677 8C 3s -1.480415 -1.479916 -0.040598 -0.062368 0.495260 -0.050146 8C 4s -0.863645 -0.931629 -0.020449 -0.087186 -0.848852 0.063667 8C 5s -1.200789 -1.134496 -0.103318 0.092216 1.453689 -0.048907 8C 1pz -0.067358 -0.066970 -0.002244 -0.002840 0.030252 -0.002840 8C 1px 0.022344 0.022159 -0.000054 0.001424 0.006436 -0.000171 8C 1py 0.035847 0.035557 0.001777 0.001247 -0.024585 0.000402 8C 2pz 0.020149 0.063508 -0.009651 0.018712 0.496050 -0.034753 8C 2px -0.102928 -0.082614 -0.013565 0.003145 0.219735 -0.018803 8C 2py -0.054664 -0.111131 0.003384 -0.021766 -0.621628 0.034609 8C 3pz 0.140920 0.110889 0.009342 -0.012573 -0.187616 0.029358 8C 3px -0.104673 -0.135500 0.012636 -0.009281 -0.195749 0.002229 8C 3py -0.109797 -0.060567 -0.017510 -0.000161 0.255108 0.024846 8C 1dz2 0.033303 0.033930 0.000467 0.001090 -0.004327 0.002834 8C 1dxz 0.031120 0.030501 0.000252 0.001596 -0.005957 0.000923 8C 1dyz 0.024792 0.025730 0.000701 0.000307 -0.014777 0.000259 8C 1dx2y2 -0.044521 -0.043729 -0.001464 -0.002036 0.007238 0.000361 8C 1dxy -0.056367 -0.055366 -0.001754 -0.002610 0.015863 -0.001652 8C 2dz2 0.023768 0.021803 0.005548 0.003498 -0.042819 -0.005829 8C 2dxz -0.035596 -0.042930 -0.000494 -0.004314 -0.103928 0.004589 8C 2dyz -0.062322 -0.051417 -0.005030 0.005345 0.054552 0.000002 8C 2dx2y2 -0.011506 -0.005234 -0.000522 0.003972 0.112771 -0.012832 8C 2dxy 0.004485 0.012585 -0.000485 0.004548 0.083791 -0.007549 8C 1f0 0.048758 0.049183 0.000628 0.002532 0.014664 -0.000248 8C 1f+1 -0.009587 -0.010050 0.000341 -0.000668 -0.024975 0.000989 8C 1f-1 0.018911 0.019775 0.000801 0.001323 0.020638 -0.000618 8C 1f+2 -0.071428 -0.071279 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0.000272 0.001646 0.001679 -0.003103 3C 1dxy 0.012449 -0.008930 0.001885 -0.001411 -0.000219 0.001679 3C 2dz2 -0.032320 0.027727 -0.000994 0.002789 0.015622 -0.014382 3C 2dxz -0.089114 0.074529 -0.000285 -0.003201 -0.012658 0.019416 3C 2dyz 0.059232 -0.045641 0.013479 0.010174 -0.013123 0.008789 3C 2dx2y2 0.101140 -0.069619 0.004665 -0.003451 -0.025325 0.021971 3C 2dxy 0.078462 -0.058411 0.004308 0.004155 0.021853 -0.022771 3C 1f0 -0.012321 0.008465 0.000922 -0.000376 0.000203 0.000684 3C 1f+1 0.021145 -0.011860 -0.000100 -0.000007 0.000299 -0.000453 3C 1f-1 -0.017525 0.010318 0.000429 0.001678 0.000586 -0.002093 3C 1f+2 -0.043075 0.023616 -0.000048 0.003788 0.001960 -0.003376 3C 1f-2 -0.074641 0.039426 0.000752 0.001261 -0.000250 -0.000524 3C 1f+3 0.045510 -0.024869 -0.000455 0.000669 0.001192 -0.001021 3C 1f-3 -0.019853 0.010787 -0.000673 0.001743 0.001089 -0.002004 4C 1s -0.457892 -0.816952 -0.001042 0.000616 -0.000490 0.001818 4C 2s 0.619289 1.107166 0.002184 -0.001244 0.001191 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0.004918 2C 1py -0.001449 0.000855 -0.008699 -0.001047 0.011448 0.011121 2C 2pz 0.018177 0.000351 -0.186703 0.017229 0.243262 0.037908 2C 2px -0.012233 -0.000555 0.027433 0.013503 -0.057749 -0.059625 2C 2py -0.014675 0.000188 -0.044819 -0.034309 0.046629 -0.048912 2C 3pz 0.077917 -0.032750 0.143423 0.021663 -0.109636 -0.334705 2C 3px -0.165162 0.154626 0.076050 -0.025054 -0.078114 -0.082414 2C 3py -0.015082 0.038962 0.111363 0.062133 -0.103471 -0.191074 2C 1dz2 -0.001984 0.001648 -0.004175 0.002895 0.005412 0.002581 2C 1dxz 0.001623 -0.001360 -0.001011 0.001354 0.000954 0.000663 2C 1dyz -0.000859 0.000305 -0.003456 -0.002063 0.005402 0.000152 2C 1dx2y2 -0.000168 0.000168 -0.000031 0.000716 0.001236 0.002451 2C 1dxy 0.004357 -0.003047 -0.000318 0.001146 0.000075 -0.000219 2C 2dz2 0.021245 -0.020226 -0.042145 -0.000525 0.048851 0.005049 2C 2dxz -0.022987 0.027213 -0.042335 -0.002488 0.070603 0.033623 2C 2dyz -0.000710 -0.003893 -0.029717 -0.006951 0.032664 -0.001260 2C 2dx2y2 -0.009690 0.001965 0.063155 -0.005537 -0.099296 -0.058886 2C 2dxy -0.029572 0.022033 0.018122 0.001757 -0.028092 -0.019823 2C 1f0 -0.001708 0.000816 0.000491 0.002086 -0.002210 -0.003455 2C 1f+1 0.002705 -0.000792 -0.009547 0.000411 0.012506 0.005057 2C 1f-1 -0.001687 0.000504 -0.000114 0.000180 -0.000799 -0.001979 2C 1f+2 -0.000199 -0.000799 0.008414 0.002684 -0.012125 -0.003565 2C 1f-2 0.001629 -0.000144 -0.003048 -0.000392 0.003430 0.001102 2C 1f+3 0.001129 -0.000240 -0.000766 -0.000702 0.001390 0.000536 2C 1f-3 -0.000007 -0.000577 -0.004225 -0.002223 0.005808 0.002594 3C 1s -0.000796 -0.000366 -0.008333 -0.012339 0.000465 -0.009535 3C 2s 0.001655 0.000746 0.016688 0.024925 -0.000904 0.019368 3C 3s -0.013051 0.009479 -0.032068 -0.064082 0.008234 -0.085428 3C 4s 0.021716 -0.071800 -0.206112 -0.206109 -0.033120 0.117717 3C 5s -0.152298 0.035592 0.873286 0.842071 -0.088112 1.564569 3C 1pz 0.000320 0.000124 -0.003806 -0.006143 0.001033 -0.009536 3C 1px -0.000379 -0.000656 -0.006880 -0.010082 0.000006 -0.009969 3C 1py -0.000076 -0.000349 0.008627 0.011013 -0.000834 0.011764 3C 2pz -0.014192 -0.000298 -0.136651 -0.158049 -0.040919 -0.019499 3C 2px 0.021320 -0.007405 0.002913 0.036281 -0.008859 0.070509 3C 2py 0.000688 0.015510 0.155813 0.190035 -0.008403 0.016192 3C 3pz -0.069186 0.048658 0.094975 0.071511 0.014186 0.246527 3C 3px 0.150977 -0.155843 0.131052 0.136462 0.013927 0.177464 3C 3py 0.070119 -0.039449 -0.101192 -0.088706 0.070496 -0.252036 3C 1dz2 0.001878 -0.001446 0.000359 0.000855 -0.003049 -0.001814 3C 1dxz -0.000406 0.000324 -0.001613 -0.002033 -0.000040 -0.000807 3C 1dyz 0.000469 0.000082 0.007249 0.009975 0.001382 0.003763 3C 1dx2y2 -0.002307 0.002251 0.002204 0.002149 -0.001712 -0.001373 3C 1dxy 0.002653 -0.001856 0.001688 0.001034 0.001175 -0.001234 3C 2dz2 -0.016022 0.014290 -0.023013 -0.028221 -0.006097 -0.009348 3C 2dxz 0.008726 -0.017062 -0.057896 -0.080113 -0.001846 -0.030181 3C 2dyz 0.006210 -0.009791 0.017085 0.001752 0.000209 -0.019930 3C 2dx2y2 0.029741 -0.021879 0.064490 0.090446 0.007464 0.050309 3C 2dxy -0.019073 0.019520 0.041727 0.062168 0.003144 0.023359 3C 1f0 0.000120 -0.000431 -0.001430 -0.001483 -0.001459 -0.000471 3C 1f+1 -0.000879 0.000698 -0.006542 -0.007527 -0.001648 -0.003430 3C 1f-1 -0.001877 0.000807 -0.002545 -0.006099 0.002367 -0.005125 3C 1f+2 -0.004111 0.002942 -0.004520 -0.006896 -0.000991 -0.006638 3C 1f-2 0.000465 0.001967 0.010348 0.013294 0.001892 0.004919 3C 1f+3 -0.001888 0.000544 -0.009418 -0.012558 0.001132 -0.005723 3C 1f-3 -0.001556 0.000443 0.000311 0.000441 -0.000455 -0.001177 4C 1s 0.000769 0.000928 -0.024159 -0.001091 0.033127 0.019674 4C 2s -0.001461 -0.002115 0.052422 0.002482 -0.072076 -0.043469 4C 3s -0.007150 0.008341 -0.035573 0.005744 0.064616 0.028855 4C 4s 0.042711 -0.003601 -0.359848 -0.057191 0.428937 0.280117 4C 5s 0.062874 -0.070742 -0.385161 -0.098638 0.021624 -0.558556 4C 1pz 0.011313 -0.011337 -0.009305 -0.000919 0.018149 0.016556 4C 1px -0.035507 0.038819 0.001939 -0.001869 0.002717 0.005086 4C 1py -0.008820 0.009498 -0.002427 0.003749 0.009827 0.012812 4C 2pz 0.147251 -0.075305 -0.397840 -0.033356 0.468523 0.169943 4C 2px -0.398566 0.245391 -0.018492 0.011124 0.043869 0.019188 4C 2py -0.072015 0.054617 -0.243016 -0.030743 0.289644 0.099605 4C 3pz -0.013658 0.173492 0.543192 0.165983 -0.684833 -1.658828 4C 3px 0.302508 -0.408926 0.032930 0.077336 -0.080613 -0.243767 4C 3py 0.109438 -0.071780 0.322542 0.001349 -0.433717 -1.109300 4C 1dz2 0.015595 -0.012021 0.006106 -0.008574 -0.008576 -0.008290 4C 1dxz -0.026955 0.019006 0.025016 -0.002131 -0.028480 -0.020503 4C 1dyz -0.000587 0.000947 -0.016486 0.003394 0.020265 0.015802 4C 1dx2y2 -0.000944 0.001307 -0.034964 -0.010470 0.044690 0.032425 4C 1dxy -0.019472 0.014976 -0.021833 -0.002763 0.029274 0.022837 4C 2dz2 0.099235 -0.085507 0.110561 0.048652 -0.162156 -0.056883 4C 2dxz -0.193465 0.143592 0.173599 0.033917 -0.222172 -0.083100 4C 2dyz -0.007135 0.001083 0.081746 -0.019676 -0.111949 -0.048116 4C 2dx2y2 0.008941 0.010368 -0.208184 0.024847 0.279087 0.109240 4C 2dxy -0.112374 0.101075 -0.057969 -0.000951 0.088893 0.031956 4C 1f0 0.002196 -0.002425 0.006302 0.001775 -0.004906 -0.000925 4C 1f+1 -0.008938 0.005100 0.020659 -0.000784 -0.021626 -0.007069 4C 1f-1 0.007064 -0.004856 -0.007915 0.001055 0.012788 0.003558 4C 1f+2 0.012184 -0.007882 -0.013641 0.003123 0.012720 0.005453 4C 1f-2 -0.012698 0.011109 -0.001458 0.006482 0.003423 0.001624 4C 1f+3 0.009833 -0.005628 -0.004852 -0.007489 0.006199 0.001205 4C 1f-3 0.014332 -0.010952 0.013897 0.004804 -0.016945 -0.005912 5C 1s -0.001150 -0.001094 -0.025060 -0.033213 -0.001980 -0.019248 5C 2s 0.002335 0.002472 0.054266 0.072094 0.004196 0.042383 5C 3s 0.018111 -0.021235 -0.039656 -0.063317 -0.015094 -0.031387 5C 4s -0.117978 0.073067 -0.349132 -0.423332 0.037261 -0.251566 5C 5s -0.016612 0.039188 -0.352360 -0.026000 0.086703 0.505477 5C 1pz -0.011268 0.012628 -0.007156 -0.012662 0.000915 -0.009772 5C 1px 0.032250 -0.037682 -0.001019 -0.006018 -0.000286 -0.008509 5C 1py 0.006337 -0.006984 0.006285 0.014516 0.005000 0.015808 5C 2pz -0.148687 0.074380 -0.288661 -0.330718 -0.009785 -0.121027 5C 2px 0.370691 -0.243561 -0.118873 -0.153310 -0.008386 -0.053346 5C 2py 0.100810 -0.039632 0.371958 0.420148 -0.005027 0.140272 5C 3pz 0.025645 -0.123808 0.369503 0.478501 -0.115914 1.105516 5C 3px -0.307428 0.393184 0.158054 0.237571 -0.072749 0.657597 5C 3py 0.030468 0.062086 -0.495727 -0.644337 -0.007519 -1.554738 5C 1dz2 -0.010189 0.008936 0.021929 0.025585 0.009893 0.020648 5C 1dxz 0.015389 -0.011121 0.021114 0.024338 0.004428 0.017591 5C 1dyz 0.013409 -0.008877 0.028467 0.034684 -0.003688 0.023881 5C 1dx2y2 0.014406 -0.012791 -0.030281 -0.039808 0.006419 -0.027960 5C 1dxy -0.021889 0.017457 -0.005860 -0.005854 0.001819 -0.002445 5C 2dz2 -0.061004 0.057381 0.079265 0.117874 -0.041361 0.034606 5C 2dxz 0.124584 -0.083026 0.182005 0.234003 -0.009284 0.085877 5C 2dyz 0.087307 -0.074024 -0.009649 -0.019914 0.014877 -0.009986 5C 2dx2y2 0.079604 -0.084798 -0.204272 -0.266663 -0.047495 -0.099083 5C 2dxy -0.152410 0.113199 -0.137988 -0.167360 -0.020231 -0.067263 5C 1f0 0.007640 -0.004455 0.015164 0.016799 0.003182 0.004205 5C 1f+1 -0.004492 0.004122 0.014101 0.014050 0.004971 0.003843 5C 1f-1 0.010061 -0.006505 0.007659 0.010254 0.006613 0.005129 5C 1f+2 0.000583 0.000087 0.004973 0.009444 -0.005603 0.002271 5C 1f-2 -0.023015 0.017029 -0.011245 -0.009738 0.002711 -0.003196 5C 1f+3 -0.006305 0.003701 0.012093 0.012699 0.000279 0.005256 5C 1f-3 0.001505 -0.003025 -0.014390 -0.016400 0.003471 -0.004531 6C 1s -0.001151 0.001091 -0.025055 0.033216 0.001949 -0.019252 6C 2s 0.002338 -0.002466 0.054254 -0.072101 -0.004127 0.042393 6C 3s 0.018067 0.021253 -0.039653 0.063322 0.015043 -0.031403 6C 4s -0.117811 -0.073223 -0.349023 0.423382 -0.037691 -0.251579 6C 5s -0.016508 -0.039184 -0.352295 0.026117 -0.086603 0.505532 6C 1pz 0.011243 0.012637 0.007153 -0.012663 0.000927 0.009773 6C 1px -0.032175 -0.037706 0.001016 -0.006016 -0.000278 0.008510 6C 1py -0.006323 -0.006989 -0.006287 0.014516 0.004984 -0.015812 6C 2pz 0.148429 0.074502 0.288607 -0.330769 -0.009494 0.121066 6C 2px -0.369934 -0.243798 0.118832 -0.153317 -0.008249 0.053358 6C 2py -0.100656 -0.039730 -0.371874 0.420212 -0.005393 -0.140308 6C 3pz -0.025379 -0.123821 -0.369329 0.478477 -0.116954 -1.105478 6C 3px 0.306604 0.393419 -0.157934 0.237534 -0.073332 -0.657566 6C 3py -0.030616 0.062055 0.495606 -0.644295 -0.006072 1.554801 6C 1dz2 -0.010167 -0.008942 0.021931 -0.025587 -0.009862 0.020657 6C 1dxz 0.015360 0.011133 0.021113 -0.024341 -0.004401 0.017596 6C 1dyz 0.013386 0.008888 0.028458 -0.034688 0.003725 0.023882 6C 1dx2y2 0.014375 0.012798 -0.030267 0.039811 -0.006461 -0.027959 6C 1dxy -0.021845 -0.017473 -0.005859 0.005856 -0.001825 -0.002445 6C 2dz2 -0.060851 -0.057419 0.079208 -0.117885 0.041445 0.034586 6C 2dxz 0.124349 0.083135 0.181957 -0.234036 0.009473 0.085893 6C 2dyz 0.087113 0.074091 -0.009630 0.019913 -0.014894 -0.009975 6C 2dx2y2 0.079385 0.084837 -0.204248 0.266692 0.047274 -0.099138 6C 2dxy -0.152087 -0.113312 -0.137976 0.167387 0.020089 -0.067294 6C 1f0 -0.007623 -0.004459 -0.015163 0.016802 0.003168 -0.004209 6C 1f+1 0.004478 0.004121 -0.014102 0.014053 0.004958 -0.003848 6C 1f-1 -0.010042 -0.006514 -0.007663 0.010255 0.006604 -0.005135 6C 1f+2 -0.000585 0.000085 -0.004967 0.009445 -0.005608 -0.002268 6C 1f-2 0.022968 0.017047 0.011242 -0.009740 0.002721 0.003195 6C 1f+3 0.006291 0.003706 -0.012091 0.012701 0.000266 -0.005257 6C 1f-3 -0.001499 -0.003025 0.014384 -0.016402 0.003484 0.004530 7C 1s 0.000771 -0.000927 -0.024135 0.001098 -0.033131 0.019697 7C 2s -0.001464 0.002113 0.052370 -0.002496 0.072084 -0.043520 7C 3s -0.007148 -0.008357 -0.035527 -0.005734 -0.064622 0.028902 7C 4s 0.042758 0.003681 -0.359524 0.057287 -0.428999 0.280410 7C 5s 0.062821 0.070848 -0.385123 0.098663 -0.022291 -0.558552 7C 1pz -0.011301 -0.011361 0.009292 -0.000922 0.018143 -0.016568 7C 1px 0.035467 0.038895 -0.001940 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0.000551 5C 1f+2 0.001683 0.000489 0.000310 -0.000763 -0.000093 0.000127 5C 1f-2 -0.000052 -0.000988 0.000962 -0.000168 0.000813 -0.000607 5C 1f+3 -0.000361 0.001257 -0.001324 0.000306 -0.001142 0.000836 5C 1f-3 -0.000088 -0.001898 0.002326 -0.000586 0.000956 -0.001485 6C 1s -0.001083 0.002750 0.006293 -0.000535 0.000211 0.004145 6C 2s -0.002354 0.005970 0.013695 -0.001136 0.000366 0.009150 6C 3s 0.003769 -0.007904 -0.020752 0.000520 0.002495 -0.019228 6C 4s 0.009340 -0.032170 -0.054725 0.011112 -0.022183 -0.008621 6C 5s 0.006579 -0.002977 0.010190 -0.002049 0.015907 0.026754 6C 1pz -0.090612 0.066178 0.103741 -0.041375 0.057653 0.078000 6C 1px -0.004836 0.040278 0.045467 -0.003148 0.027560 0.035503 6C 1py -0.012854 -0.110227 -0.118629 0.004455 -0.059149 -0.092799 6C 2pz -0.070651 0.044092 0.075515 -0.032839 0.038351 0.048691 6C 2px -0.003923 0.028347 0.034595 -0.003405 0.016455 0.021169 6C 2py -0.017300 -0.077043 -0.084826 -0.001047 -0.036371 -0.055336 6C 3pz -0.023584 0.012261 0.008982 -0.000831 -0.001549 0.064152 6C 3px -0.007515 0.009365 0.002742 0.002561 0.003554 0.038815 6C 3py -0.001307 -0.026126 -0.010451 -0.004588 0.001661 -0.089144 6C 1dz2 0.000995 0.000850 0.000480 0.000457 0.000824 0.000342 6C 1dxz 0.000317 0.000447 0.000821 -0.000491 0.000337 0.000685 6C 1dyz -0.000702 0.000862 0.001888 -0.000581 0.000151 0.000649 6C 1dx2y2 0.000979 -0.000227 0.000161 0.000380 -0.001532 -0.000346 6C 1dxy 0.000515 0.000168 -0.000258 0.000689 0.000071 -0.000247 6C 2dz2 0.002054 0.002620 0.001132 0.000198 0.001530 0.002068 6C 2dxz 0.002239 -0.001051 -0.000717 -0.000116 -0.002494 -0.000648 6C 2dyz -0.002815 0.005138 0.005563 -0.002482 0.004969 0.004249 6C 2dx2y2 0.002493 0.001405 0.001743 -0.000245 0.000021 0.000896 6C 2dxy -0.001082 0.004071 0.002806 -0.000505 0.004152 0.002753 6C 1f0 0.000845 -0.001322 -0.001863 0.000439 -0.000916 -0.001277 6C 1f+1 0.000871 -0.001398 -0.001820 0.000402 -0.001272 -0.001139 6C 1f-1 0.001794 -0.000183 -0.000713 0.000693 -0.000540 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1.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.003695 0.000506 -0.003311 0.000100 0.002332 -0.002885 0Cr 2s 0.012300 -0.001662 0.011004 -0.000252 -0.007416 0.009133 0Cr 3s -0.028552 0.003946 -0.025633 0.000917 0.018699 -0.023202 0Cr 4s -0.028526 0.003492 -0.025433 -0.000217 0.014436 -0.017412 0Cr 5s 0.081137 -0.003274 0.074623 0.005613 -0.021102 0.021700 0Cr 6s 0.014634 -0.000255 0.017979 0.003831 -0.005623 0.009553 0Cr 1pz 0.001517 -0.010466 -0.004921 -0.001432 0.008867 0.007806 0Cr 1px 0.007753 -0.002972 0.008511 0.000695 -0.008143 0.009236 0Cr 1py 0.000999 0.004230 -0.000345 0.002837 0.014322 0.012826 0Cr 2pz -0.004028 0.029008 0.013561 0.003882 -0.024650 -0.021621 0Cr 2px -0.021408 0.008283 -0.023605 -0.001950 0.022703 -0.025659 0Cr 2py -0.002765 -0.011701 0.000845 -0.007888 -0.039774 -0.035563 0Cr 3pz -0.002788 0.002902 0.002246 0.001554 -0.002090 -0.002391 0Cr 3px -0.002313 0.000470 -0.001626 0.000319 0.001803 -0.002965 0Cr 3py -0.000123 -0.001455 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0.008102 0.004932 0.006299 2C 1dyz -0.001110 0.002503 0.000314 -0.000432 -0.000586 -0.000655 2C 1dx2y2 0.001278 0.005610 -0.000461 -0.001959 -0.001600 -0.001080 2C 1dxy 0.000250 -0.002324 0.000860 0.000247 0.000448 0.000139 2C 2dz2 -0.000163 -0.000468 0.004922 -0.003378 -0.002391 -0.003922 2C 2dxz -0.001696 -0.000522 -0.002270 0.004135 0.002766 0.003387 2C 2dyz -0.003119 0.002141 0.001277 0.001244 0.000077 -0.000760 2C 2dx2y2 0.001103 0.000112 -0.000707 -0.000530 -0.000468 -0.000283 2C 2dxy -0.000663 -0.001494 -0.000323 0.001730 0.000961 0.000891 2C 1f0 0.000363 0.000082 0.001024 -0.001236 -0.000865 -0.001104 2C 1f+1 -0.000111 -0.000364 -0.000159 0.000694 0.000508 0.000537 2C 1f-1 -0.000327 0.000204 0.000512 -0.000241 -0.000279 -0.000424 2C 1f+2 -0.000008 -0.000621 -0.000423 0.000430 0.000320 0.000447 2C 1f-2 -0.000467 -0.000729 -0.000548 0.001326 0.000940 0.001025 2C 1f+3 -0.000464 0.000383 -0.000805 0.000939 0.000596 0.000787 2C 1f-3 -0.000355 0.000044 -0.000288 0.000406 0.000226 0.000210 3C 1s -0.000213 0.000454 -0.001207 -0.001552 -0.000355 -0.000219 3C 2s -0.000517 0.000928 -0.002549 -0.003348 -0.000785 -0.000432 3C 3s 0.000610 -0.001713 0.004153 0.004369 0.000849 0.000820 3C 4s 0.002015 0.001968 -0.000966 0.008306 0.004329 -0.003044 3C 5s 0.011790 -0.017349 0.015700 0.008993 -0.015082 0.003009 3C 1pz 0.064456 0.094532 -0.095097 -0.058307 -0.005233 0.005581 3C 1px 0.106502 0.044144 0.054394 0.122985 0.048476 0.017575 3C 1py 0.086031 0.082694 -0.035975 0.010526 0.012964 0.019107 3C 2pz 0.054235 0.073226 -0.067687 -0.034121 -0.000233 0.004465 3C 2px 0.065803 0.028576 0.031707 0.076006 0.030833 0.010083 3C 2py 0.056260 0.058313 -0.031394 -0.004593 0.004932 0.013392 3C 3pz 0.021112 0.024953 -0.025873 -0.015946 -0.000537 0.000144 3C 3px 0.029977 0.012845 0.016478 0.039294 0.014321 0.007104 3C 3py 0.021683 0.025744 -0.013052 -0.000492 0.003075 0.009901 3C 1dz2 0.001812 0.001970 -0.001288 -0.000074 0.000203 0.000212 3C 1dxz -0.006989 -0.004986 -0.000484 -0.005104 -0.002430 -0.001493 3C 1dyz -0.004196 -0.001378 -0.002879 -0.006123 -0.002367 -0.000611 3C 1dx2y2 -0.001687 -0.001751 0.000770 -0.000774 -0.000613 -0.000338 3C 1dxy -0.000584 -0.002791 0.004918 0.005219 0.001381 0.000261 3C 2dz2 0.005507 0.005622 -0.003527 -0.000196 0.000637 0.000753 3C 2dxz -0.002177 -0.001832 -0.000039 -0.001336 -0.001080 -0.001031 3C 2dyz -0.003355 -0.002751 -0.000268 -0.004116 -0.002491 0.000100 3C 2dx2y2 -0.001658 -0.000059 -0.002279 -0.004931 -0.001887 -0.000321 3C 2dxy -0.000993 -0.001396 0.002266 0.001806 0.000301 0.000290 3C 1f0 -0.000002 -0.000048 0.000194 0.000172 0.000013 0.000041 3C 1f+1 0.000277 0.000491 -0.000652 -0.000485 -0.000072 -0.000043 3C 1f-1 -0.001781 -0.001969 0.001151 -0.000122 -0.000298 -0.000244 3C 1f+2 0.000054 0.000212 -0.000659 -0.001137 -0.000431 -0.000072 3C 1f-2 -0.000061 -0.000071 0.000330 0.000402 0.000119 0.000203 3C 1f+3 -0.000930 -0.000950 0.000433 -0.000136 -0.000150 -0.000280 3C 1f-3 -0.000739 -0.000516 -0.000381 -0.001272 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5s -0.009301 0.009425 -0.003002 0.039837 -0.012019 -0.004367 5C 1pz -0.001901 -0.003065 0.013729 -0.014549 -0.069051 -0.073562 5C 1px -0.116003 0.061328 -0.006409 -0.005534 -0.007302 -0.010867 5C 1py -0.059098 0.029870 -0.000607 0.013332 -0.053155 -0.058572 5C 2pz -0.006431 0.003010 0.009250 -0.007074 -0.055992 -0.060687 5C 2px -0.075492 0.030572 -0.003019 -0.001958 -0.007603 -0.009753 5C 2py -0.048056 0.022161 -0.000671 0.004518 -0.040176 -0.046980 5C 3pz -0.001962 -0.003574 0.013714 -0.007944 -0.020403 -0.013224 5C 3px -0.012372 0.005445 0.003637 -0.008297 -0.001796 -0.000277 5C 3py -0.012494 0.010236 0.002271 0.008913 -0.024376 -0.027575 5C 1dz2 0.002447 -0.000996 0.003979 -0.000046 -0.008013 -0.006913 5C 1dxz -0.004879 0.002404 0.001384 0.001116 -0.004069 -0.003518 5C 1dyz -0.003414 0.001605 -0.001617 -0.000276 0.002923 0.002409 5C 1dx2y2 -0.005381 0.002505 0.001854 -0.002735 -0.004003 -0.003810 5C 1dxy 0.005811 -0.002900 0.001825 -0.001828 -0.002280 -0.001921 5C 2dz2 0.001872 0.001734 0.008587 0.000249 -0.015211 -0.013065 5C 2dxz -0.006796 0.000427 0.004286 -0.000418 -0.008452 -0.007303 5C 2dyz -0.002828 -0.000752 -0.003501 0.003849 0.005290 0.004586 5C 2dx2y2 -0.005618 -0.001435 0.005966 -0.003750 -0.010018 -0.007801 5C 2dxy 0.006874 0.001195 0.003268 -0.000627 -0.005356 -0.004080 5C 1f0 -0.001763 0.000770 -0.000835 0.000523 0.001371 0.001142 5C 1f+1 0.001633 -0.000541 -0.001144 0.000804 0.002825 0.002653 5C 1f-1 0.001563 -0.000939 0.000586 -0.000116 0.000121 0.000442 5C 1f+2 0.001839 -0.001095 0.000610 -0.000226 -0.002181 -0.002195 5C 1f-2 0.000953 -0.000034 0.000092 -0.000500 0.000334 0.000359 5C 1f+3 0.002981 -0.001228 0.000769 0.000452 -0.001081 -0.000838 5C 1f-3 0.002900 -0.001656 -0.000651 -0.000378 0.002417 0.002362 6C 1s -0.001410 -0.000545 0.000490 0.002261 0.000352 -0.000503 6C 2s -0.003111 -0.001196 0.001066 0.005071 0.000747 -0.001102 6C 3s 0.006254 0.001816 -0.001515 -0.011945 -0.001032 0.002074 6C 4s -0.000201 0.003566 -0.002900 0.007613 -0.003017 0.002457 6C 5s -0.009171 -0.009617 -0.002489 -0.039840 0.011959 -0.004319 6C 1pz 0.001909 -0.003152 -0.013547 -0.014917 -0.068824 0.073715 6C 1px 0.115190 0.062209 0.006485 -0.005491 -0.007252 0.010863 6C 1py 0.058775 0.030464 0.000427 0.013177 -0.053025 0.058800 6C 2pz 0.006388 0.003034 -0.009168 -0.007334 -0.055828 0.060833 6C 2px 0.075099 0.031148 0.003028 -0.001973 -0.007605 0.009791 6C 2py 0.047786 0.022575 0.000610 0.004394 -0.040043 0.047129 6C 3pz 0.002016 -0.003561 -0.013580 -0.008180 -0.020457 0.013357 6C 3px 0.012288 0.005548 -0.003533 -0.008385 -0.001827 0.000291 6C 3py 0.012367 0.010346 -0.002422 0.008845 -0.024214 0.027596 6C 1dz2 0.002435 0.001019 0.003977 0.000116 0.007991 -0.006935 6C 1dxz -0.004852 -0.002443 0.001396 -0.001088 0.004061 -0.003539 6C 1dyz -0.003393 -0.001635 -0.001620 0.000249 -0.002916 0.002420 6C 1dx2y2 -0.005348 -0.002551 0.001822 0.002770 0.003991 -0.003812 6C 1dxy 0.005771 0.002939 0.001802 0.001855 0.002274 -0.001923 6C 2dz2 0.001893 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0.001618 0.008278 -0.003381 7C 5s 0.000716 0.003121 0.004165 0.011244 -0.044280 0.000692 7C 1pz -0.032374 -0.012703 -0.033890 -0.048038 -0.008649 -0.037944 7C 1px 0.035433 0.035350 -0.030834 -0.041057 0.002349 -0.030263 7C 1py 0.024885 0.019375 0.062474 0.085880 -0.023526 0.063257 7C 2pz -0.022708 -0.009662 -0.031752 -0.042445 -0.000855 -0.033080 7C 2px 0.022036 0.012769 -0.024031 -0.030788 0.002778 -0.023728 7C 2py 0.021009 0.010019 0.048082 0.066639 -0.014764 0.051273 7C 3pz -0.001606 -0.003109 -0.007752 -0.011506 -0.012553 0.000278 7C 3px 0.005074 0.003156 -0.007403 -0.010450 -0.004300 -0.005101 7C 3py 0.003304 0.001745 0.025200 0.029325 -0.015799 0.021267 7C 1dz2 0.001959 0.001574 0.004516 0.005638 -0.002495 0.002947 7C 1dxz -0.003747 -0.002122 0.003486 0.004231 -0.001891 0.002076 7C 1dyz 0.000027 -0.000081 -0.004072 -0.004909 -0.000462 -0.002900 7C 1dx2y2 -0.001007 -0.000132 0.005144 0.006341 0.001328 0.003668 7C 1dxy -0.001739 -0.001479 0.000969 0.000902 0.000385 0.000495 7C 2dz2 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2C 2dz2 -0.000136 0.000207 0.012378 0.000232 -0.003285 -0.002377 2C 2dxz -0.000122 0.000359 0.007227 -0.000947 -0.002432 -0.002629 2C 2dyz 0.000127 -0.000217 -0.007781 -0.002169 -0.002650 -0.003391 2C 2dx2y2 0.000288 -0.000871 0.009957 0.003276 0.000663 0.003481 2C 2dxy -0.000629 0.001242 0.000361 0.000218 0.000480 -0.000250 2C 1f0 -0.000184 0.000163 0.002093 0.000369 -0.000177 0.000064 2C 1f+1 0.000216 -0.000211 0.001032 0.000290 0.000022 0.000115 2C 1f-1 0.000018 -0.000192 -0.000195 0.000043 -0.000121 -0.000113 2C 1f+2 0.000117 -0.000189 0.001280 -0.000153 -0.000150 -0.000084 2C 1f-2 -0.000039 0.000364 0.000200 0.000032 0.000007 -0.000018 2C 1f+3 -0.000132 0.000334 0.000316 0.000000 -0.000040 -0.000031 2C 1f-3 -0.000038 0.000060 -0.000700 -0.000091 -0.000033 -0.000091 3C 1s -0.000429 0.000110 -0.001037 0.001126 0.000921 -0.000886 3C 2s -0.000929 0.000254 -0.002285 0.002438 0.001890 -0.001863 3C 3s 0.000934 -0.000555 0.005102 -0.004547 -0.001383 0.001756 3C 4s 0.004103 0.000689 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3C 2dz2 0.000282 -0.000631 0.013776 0.000845 -0.001501 0.000569 3C 2dxz -0.001024 -0.000327 0.008107 -0.000946 -0.002848 0.001956 3C 2dyz -0.001164 -0.000386 -0.003649 0.000380 0.002512 -0.002055 3C 2dx2y2 -0.000618 -0.000584 0.010718 0.002929 0.001763 -0.002627 3C 2dxy 0.001335 0.001238 0.003362 0.002668 0.001787 -0.003146 3C 1f0 0.000122 -0.000334 0.001048 0.000235 0.000041 -0.000158 3C 1f+1 -0.000210 0.000288 0.001209 0.000151 -0.000072 0.000049 3C 1f-1 -0.000825 0.000152 -0.001560 -0.000140 0.000188 -0.000075 3C 1f+2 -0.001060 -0.000083 0.000392 -0.000066 0.000109 -0.000084 3C 1f-2 0.000822 0.000047 -0.000189 -0.000283 -0.000151 0.000083 3C 1f+3 -0.000445 -0.000443 -0.000485 -0.000044 -0.000024 0.000042 3C 1f-3 -0.001010 -0.000337 0.001235 0.000093 0.000027 -0.000073 4C 1s -0.000123 0.000233 -0.000965 0.003560 0.007651 0.008223 4C 2s -0.000262 0.000496 -0.002155 0.008137 0.017093 0.018375 4C 3s 0.000286 -0.000426 0.004047 -0.017893 -0.037301 -0.039410 4C 4s 0.001902 -0.003499 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2dxy -0.000641 0.002503 -0.002924 -0.000162 -0.003265 0.003341 2C 1f0 0.001929 -0.003659 0.003059 0.000546 -0.000052 0.000087 2C 1f+1 0.001132 -0.001546 0.001677 -0.000275 0.000006 0.000273 2C 1f-1 0.000006 0.000471 -0.000187 -0.000328 0.000117 -0.000188 2C 1f+2 0.000375 -0.002092 0.000279 0.002900 0.000011 0.000841 2C 1f-2 0.000232 -0.000242 0.000140 0.000076 -0.000097 -0.000803 2C 1f+3 0.000352 -0.000771 0.000342 0.000603 0.000058 -0.000753 2C 1f-3 -0.000445 0.001023 -0.001298 0.000677 -0.000073 0.000842 3C 1s -0.000659 -0.002504 0.004821 -0.009317 0.000053 -0.000635 3C 2s -0.001453 -0.005640 0.010553 -0.020423 0.000155 -0.001403 3C 3s 0.003397 0.015110 -0.025629 0.047806 -0.001248 0.007892 3C 4s 0.001301 -0.034045 0.053367 -0.100829 0.006211 -0.016808 3C 5s 0.005327 0.378402 -0.777969 1.458984 -0.047547 0.211537 3C 1pz -0.017850 -0.003826 0.007751 0.011782 0.002889 0.002233 3C 1px -0.007733 -0.001507 0.010063 -0.004066 0.002185 -0.015175 3C 1py -0.009075 -0.008624 0.003534 -0.001084 0.004264 -0.002222 3C 2pz -0.008047 0.001025 -0.002736 0.015833 -0.003078 -0.008358 3C 2px -0.005756 -0.000291 -0.000265 0.010826 -0.000687 0.011218 3C 2py -0.006367 -0.006904 0.007550 -0.012504 -0.004785 0.011067 3C 3pz 0.042178 0.029531 -0.058358 0.055226 0.039178 -0.019805 3C 3px -0.000860 0.010727 0.086299 -0.169642 0.016431 0.002376 3C 3py 0.041985 -0.001182 -0.005351 -0.017233 0.051361 0.012221 3C 1dz2 0.006478 0.003625 -0.005324 -0.002322 -0.000411 0.000585 3C 1dxz 0.007772 0.003891 -0.005766 -0.003172 0.000322 0.000598 3C 1dyz -0.002969 -0.001065 0.003101 -0.000801 -0.000201 0.000140 3C 1dx2y2 0.007080 0.003658 -0.005229 -0.003368 -0.000119 -0.000050 3C 1dxy 0.006472 0.003393 -0.004809 -0.002413 0.000562 -0.000058 3C 2dz2 0.022837 0.010722 -0.015919 -0.006257 -0.002472 0.000167 3C 2dxz 0.018911 0.010147 -0.017611 -0.001423 0.003491 -0.011817 3C 2dyz -0.008849 -0.004275 0.009113 0.000053 -0.000528 -0.010234 3C 2dx2y2 0.020549 0.009092 -0.012962 -0.009454 -0.000403 0.002583 3C 2dxy 0.011057 0.004332 -0.007011 -0.011723 0.003248 0.008432 3C 1f0 0.001966 0.000901 -0.001484 -0.001187 -0.000050 0.000607 3C 1f+1 0.001760 0.000734 -0.001454 -0.000422 -0.000049 0.000942 3C 1f-1 -0.002657 -0.001382 0.002170 0.000964 0.000097 0.000019 3C 1f+2 0.000281 0.000368 -0.000966 0.001264 -0.000207 0.000602 3C 1f-2 -0.000253 0.000415 -0.000972 0.002392 -0.000006 0.000848 3C 1f+3 -0.000307 -0.000418 0.000006 0.000834 -0.000010 0.000117 3C 1f-3 0.002106 0.001178 -0.001825 -0.000521 -0.000014 -0.000503 4C 1s -0.000919 0.000284 -0.002074 0.002099 -0.000095 0.000358 4C 2s -0.002471 0.000322 -0.004616 0.004790 -0.000205 0.001040 4C 3s 0.017194 0.005336 0.020391 -0.033290 0.000626 -0.007334 4C 4s -0.081519 -0.037660 -0.080397 0.177833 -0.002209 0.044294 4C 5s 0.379363 0.142080 -0.002779 0.077274 -0.005708 -0.256156 4C 1pz 0.059384 -0.119011 0.090763 0.021486 -0.002574 -0.007264 4C 1px 0.042184 -0.086356 0.060160 0.024939 -0.005690 0.021693 4C 1py -0.105612 0.221107 -0.144962 -0.083735 0.005547 0.001936 4C 2pz 0.054620 -0.127904 0.070628 0.067453 -0.006700 0.035254 4C 2px 0.048236 -0.094989 0.062803 0.022887 0.005933 -0.118402 4C 2py -0.116304 0.237406 -0.166882 -0.063834 0.009026 -0.029203 4C 3pz 0.070850 -0.057222 -0.124894 0.453515 -0.007900 0.044185 4C 3px 0.037980 -0.070713 0.027237 0.120695 -0.033544 -0.082775 4C 3py -0.091045 0.273947 -0.328592 0.170764 0.006412 -0.040078 4C 1dz2 -0.002624 0.003941 -0.003494 -0.002408 -0.001327 -0.000695 4C 1dxz -0.000931 0.002100 -0.000932 -0.003276 0.001750 -0.000563 4C 1dyz 0.000114 -0.003493 0.000581 0.003110 0.001860 0.000692 4C 1dx2y2 -0.001829 0.002876 -0.003709 0.002394 0.002518 0.000904 4C 1dxy -0.000836 0.000079 -0.001479 0.002153 -0.003534 0.000082 4C 2dz2 -0.005945 0.004541 -0.006661 0.003370 -0.005780 0.026657 4C 2dxz -0.002471 -0.000501 0.003848 -0.014914 0.007897 -0.033354 4C 2dyz 0.000700 -0.004975 -0.009763 0.025119 0.004310 0.001339 4C 2dx2y2 -0.000508 0.010869 -0.018145 0.023913 0.006595 -0.004660 4C 2dxy -0.001076 0.002086 -0.012794 0.022535 -0.007791 -0.028699 4C 1f0 0.000524 0.000144 0.000960 -0.001165 -0.000408 -0.000892 4C 1f+1 0.001560 -0.000436 0.002532 -0.003158 0.000552 0.000130 4C 1f-1 0.000343 0.000379 0.000437 -0.001028 0.000263 0.001223 4C 1f+2 -0.001681 0.000646 -0.002026 0.002671 0.000139 0.003375 4C 1f-2 -0.000682 0.001202 -0.000974 -0.000801 -0.000253 -0.001382 4C 1f+3 0.000689 -0.001848 0.001392 0.001064 -0.000927 0.002969 4C 1f-3 0.000415 0.001450 0.000062 -0.002612 -0.000574 0.003661 5C 1s 0.000489 0.001018 -0.001160 0.002563 -0.000228 0.000142 5C 2s 0.000935 0.002760 -0.002680 0.005874 -0.000474 0.000419 5C 3s 0.004315 -0.015723 0.016199 -0.036892 0.000893 -0.001874 5C 4s -0.046754 0.064016 -0.080203 0.179071 0.000922 0.015081 5C 5s 0.077345 -0.392428 -0.006847 0.154528 -0.003701 -0.094434 5C 1pz 0.197220 0.098969 -0.138323 -0.085863 -0.006313 -0.004008 5C 1px 0.032177 0.015429 -0.018270 -0.020631 -0.005763 0.024565 5C 1py 0.163574 0.084532 -0.125752 -0.044722 -0.007508 0.008919 5C 2pz 0.207923 0.110022 -0.162211 -0.053684 -0.009189 0.032944 5C 2px 0.039420 0.021875 -0.024834 -0.010841 0.005668 -0.105172 5C 2py 0.179866 0.087307 -0.113684 -0.084513 -0.006117 -0.011870 5C 3pz 0.197306 0.063443 -0.273452 0.115810 -0.036105 0.063063 5C 3px 0.039673 -0.019440 -0.123402 0.151026 -0.020825 -0.060435 5C 3py 0.125239 0.143144 0.013889 -0.394233 -0.005530 0.020162 5C 1dz2 -0.005401 -0.003356 0.006058 -0.000286 -0.002225 -0.001084 5C 1dxz -0.002280 -0.000929 0.003156 -0.000573 0.003245 -0.000383 5C 1dyz 0.001728 -0.000841 0.000199 -0.004025 -0.000347 -0.000044 5C 1dx2y2 -0.002838 -0.001674 0.000977 0.004114 0.000448 -0.000343 5C 1dxy -0.000614 -0.001077 0.000180 0.000283 0.002916 0.000781 5C 2dz2 -0.010173 -0.001399 0.012854 -0.012301 -0.007119 0.019936 5C 2dxz -0.001953 0.002608 0.008313 -0.008131 0.010096 -0.014975 5C 2dyz 0.004253 0.003068 0.012426 -0.034290 0.001824 -0.018195 5C 2dx2y2 -0.004201 -0.006534 -0.006756 0.022675 0.002003 -0.025209 5C 2dxy -0.002017 -0.005001 0.002991 -0.004816 0.005787 0.026551 5C 1f0 0.001037 0.000308 -0.000275 -0.001396 -0.000423 -0.002103 5C 1f+1 0.001512 -0.000134 0.000023 -0.003296 0.000347 0.002218 5C 1f-1 0.001026 0.000426 -0.000355 -0.000508 0.000190 -0.000989 5C 1f+2 -0.001881 -0.000568 0.001314 0.001331 0.000156 0.001343 5C 1f-2 -0.000054 0.000865 -0.001822 0.002860 -0.000545 0.003262 5C 1f+3 0.000531 -0.000849 0.001385 -0.002811 -0.000964 0.002828 5C 1f-3 0.000685 0.001438 -0.002264 0.001590 -0.000236 0.000221 6C 1s -0.000485 -0.001015 -0.001169 0.002559 0.000229 -0.000140 6C 2s -0.000926 -0.002751 -0.002705 0.005863 0.000478 -0.000415 6C 3s -0.004361 0.015692 0.016358 -0.036862 -0.000902 0.001846 6C 4s 0.046858 -0.063910 -0.080941 0.179074 -0.000916 -0.015018 6C 5s -0.077519 0.391761 -0.003928 0.155214 0.003679 0.094641 6C 1pz 0.197539 0.097627 0.138826 0.085926 -0.006237 -0.004067 6C 1px 0.032245 0.015217 0.018343 0.020658 -0.005750 0.024616 6C 1py 0.163810 0.083392 0.126190 0.044786 -0.007451 0.008902 6C 2pz 0.208216 0.108556 0.162787 0.053784 -0.009127 0.032959 6C 2px 0.039387 0.021641 0.024990 0.010650 0.005719 -0.105438 6C 2py 0.180153 0.086163 0.114090 0.084610 -0.006059 -0.011913 6C 3pz 0.197559 0.061566 0.273665 -0.115816 -0.036005 0.063018 6C 3px 0.039629 -0.020050 0.123067 -0.151280 -0.020845 -0.061077 6C 3py 0.125677 0.142406 -0.013015 0.394865 -0.005466 0.020376 6C 1dz2 0.005405 0.003311 0.006076 -0.000283 0.002227 0.001084 6C 1dxz 0.002281 0.000905 0.003160 -0.000570 -0.003245 0.000384 6C 1dyz -0.001734 0.000848 0.000206 -0.004023 0.000345 0.000048 6C 1dx2y2 0.002847 0.001656 0.000984 0.004118 -0.000447 0.000343 6C 1dxy 0.000615 0.001074 0.000188 0.000285 -0.002916 -0.000782 6C 2dz2 0.010177 0.001346 0.012882 -0.012363 0.007130 -0.019979 6C 2dxz 0.001952 -0.002643 0.008301 -0.008153 -0.010095 0.014957 6C 2dyz -0.004266 -0.003075 0.012407 -0.034253 -0.001841 0.018234 6C 2dx2y2 0.004236 0.006522 -0.006730 0.022750 -0.002011 0.025273 6C 2dxy 0.002005 0.004994 0.003040 -0.004828 -0.005779 -0.026594 6C 1f0 0.001038 0.000303 0.000275 0.001395 -0.000422 -0.002107 6C 1f+1 0.001518 -0.000140 -0.000028 0.003299 0.000347 0.002224 6C 1f-1 0.001027 0.000424 0.000358 0.000508 0.000191 -0.000992 6C 1f+2 -0.001883 -0.000556 -0.001316 -0.001326 0.000154 0.001346 6C 1f-2 -0.000056 0.000859 0.001828 -0.002854 -0.000546 0.003265 6C 1f+3 0.000534 -0.000847 -0.001395 0.002815 -0.000964 0.002834 6C 1f-3 0.000685 0.001428 0.002276 -0.001590 -0.000235 0.000216 7C 1s 0.000920 -0.000278 -0.002077 0.002094 0.000095 -0.000355 7C 2s 0.002475 -0.000310 -0.004624 0.004777 0.000206 -0.001033 7C 3s -0.017215 -0.005355 0.020376 -0.033235 -0.000649 0.007414 7C 4s 0.081560 0.037719 -0.080195 0.177770 0.002368 -0.045008 7C 5s -0.378575 -0.143070 -0.004586 0.078509 0.005974 0.255877 7C 1pz 0.059265 -0.118263 -0.091738 -0.021896 -0.002614 -0.007262 7C 1px 0.042100 -0.085833 -0.060870 -0.025207 -0.005712 0.021741 7C 1py -0.105389 0.219780 0.146804 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0.000262 0.006451 0.043067 0.084364 0.144674 0.163532 3C 3px 0.014128 -0.003673 -0.110222 -0.052676 0.039500 -0.454857 3C 3py -0.000157 0.002689 -0.033802 -0.041455 -0.116376 -0.098231 3C 1dz2 0.000059 0.000075 0.000723 0.003417 0.000102 0.001561 3C 1dxz -0.000300 0.000606 -0.002583 0.003491 -0.000440 0.000196 3C 1dyz -0.000020 0.000142 -0.002642 -0.001618 0.001257 -0.003794 3C 1dx2y2 -0.000216 0.000545 -0.001333 0.003431 -0.000422 -0.000516 3C 1dxy 0.000324 -0.000132 0.002208 0.003318 0.000556 -0.000683 3C 2dz2 0.001040 -0.000233 0.003320 0.008507 0.002486 0.004824 3C 2dxz -0.002852 0.002997 -0.003216 0.014741 0.010808 0.011678 3C 2dyz -0.001111 0.002179 -0.009137 -0.011103 -0.012585 -0.024285 3C 2dx2y2 -0.001486 0.002350 -0.009065 0.004591 -0.011354 -0.021475 3C 2dxy 0.002520 -0.001754 0.001886 0.003417 -0.011482 -0.031997 3C 1f0 0.000117 -0.000043 -0.000176 0.000926 -0.000908 -0.002071 3C 1f+1 0.000050 -0.000034 -0.000021 0.001173 0.000727 0.000930 3C 1f-1 0.000051 -0.000066 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-0.000586 3C 1dyz 0.001799 -0.003219 0.001412 0.000199 0.001432 0.000139 3C 1dx2y2 0.001914 -0.000606 0.001433 -0.001491 -0.000008 0.000284 3C 1dxy 0.000276 0.000517 -0.000890 -0.000582 -0.001060 -0.001346 3C 2dz2 -0.000944 -0.000090 -0.003371 0.003111 -0.005498 -0.018509 3C 2dxz -0.030315 0.009773 -0.035061 -0.041180 -0.005575 0.023385 3C 2dyz 0.026379 -0.025913 0.054124 -0.021617 -0.003293 -0.007209 3C 2dx2y2 0.008989 -0.011100 0.029489 0.004281 0.011666 0.005618 3C 2dxy 0.015378 -0.011530 0.038655 0.005544 0.001793 0.035671 3C 1f0 0.001212 -0.001329 0.002494 -0.000529 0.000464 0.003675 3C 1f+1 0.000852 0.000158 -0.001700 0.001817 0.000551 -0.000689 3C 1f-1 0.000333 -0.000832 0.001422 0.001148 0.000676 -0.002348 3C 1f+2 -0.001621 0.000914 -0.002099 0.001768 0.000861 0.000187 3C 1f-2 -0.005450 0.002253 -0.004977 0.001734 0.000257 0.000261 3C 1f+3 -0.002798 0.002072 -0.004624 -0.000477 0.000545 0.001835 3C 1f-3 -0.001194 0.000428 -0.000564 -0.002424 0.000110 0.001273 4C 1s 0.002819 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4C 1dyz 0.004059 0.002738 -0.001131 0.000566 -0.000152 0.000221 4C 1dx2y2 0.007585 -0.000150 0.003827 0.001100 -0.000422 0.000577 4C 1dxy 0.004107 0.000765 0.001809 -0.001587 -0.002727 -0.000742 4C 2dz2 -0.022183 0.004343 -0.028214 0.013926 0.004304 0.015483 4C 2dxz -0.004090 0.023312 -0.024495 -0.021763 0.005109 -0.006091 4C 2dyz -0.010149 -0.002034 -0.014345 -0.006253 0.002969 0.009310 4C 2dx2y2 0.007012 -0.021141 0.036024 -0.004990 -0.006980 -0.018327 4C 2dxy 0.012391 -0.003803 0.015436 -0.020059 -0.004244 -0.003290 4C 1f0 -0.000228 0.002376 0.000368 -0.000722 0.001199 0.002198 4C 1f+1 -0.003496 0.003275 -0.001486 -0.000336 -0.000185 0.001051 4C 1f-1 -0.000430 0.000913 0.001564 0.001533 0.000370 0.001117 4C 1f+2 0.002192 -0.003346 0.001312 0.001331 -0.000491 0.004012 4C 1f-2 -0.000011 -0.000288 -0.000026 -0.002479 -0.001280 0.000450 4C 1f+3 -0.001007 -0.001239 0.000453 0.002633 -0.000395 -0.001000 4C 1f-3 -0.001615 0.003071 -0.000818 0.003495 0.000849 0.001134 5C 1s -0.002237 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5C 1dyz 0.006695 -0.002431 -0.000843 -0.000144 -0.001457 -0.000972 5C 1dx2y2 -0.005804 0.000593 -0.003764 -0.000649 -0.002011 0.000866 5C 1dxy -0.000346 -0.001052 -0.001739 0.001536 0.003114 0.000982 5C 2dz2 0.008049 0.007829 0.019540 0.018488 0.003239 0.003766 5C 2dxz 0.006560 0.017660 0.030646 -0.001985 0.005111 -0.014790 5C 2dyz -0.023442 0.011770 -0.013276 -0.007334 -0.001185 -0.001838 5C 2dx2y2 -0.003516 -0.014062 -0.042452 -0.026672 -0.007076 0.001658 5C 2dxy 0.001746 -0.011521 -0.019512 0.009224 -0.003453 -0.002111 5C 1f0 0.000487 0.001369 0.001570 -0.001301 0.000316 -0.001007 5C 1f+1 0.001617 0.002517 0.001099 0.002115 0.000362 0.000352 5C 1f-1 0.001267 -0.000658 0.001371 0.000261 -0.000516 -0.002846 5C 1f+2 -0.000316 -0.001328 0.001045 0.000143 -0.000707 0.001945 5C 1f-2 -0.000635 -0.002408 -0.000977 0.002984 0.000692 -0.000709 5C 1f+3 0.001301 0.002746 0.000736 0.002746 -0.000169 -0.000933 5C 1f-3 0.000150 -0.003898 -0.000926 -0.000931 -0.001109 0.000376 6C 1s 0.002205 -0.004690 -0.000539 0.000015 -0.000235 0.000264 6C 2s 0.005974 -0.011101 -0.000774 0.000260 -0.000523 0.000589 6C 3s -0.024524 0.068906 -0.007445 -0.001938 -0.000314 -0.003096 6C 4s 0.087472 -0.217868 0.029253 0.008223 0.004196 0.033519 6C 5s -1.771758 -0.454298 0.583100 -0.109474 -0.007709 -0.118005 6C 1pz 0.016275 0.007117 -0.013841 -0.003030 -0.006830 -0.016602 6C 1px 0.003861 0.001646 -0.004494 -0.010989 0.019322 -0.004506 6C 1py -0.001651 0.021004 -0.004969 -0.000409 0.004803 -0.017978 6C 2pz -0.039057 0.027287 0.059491 -0.036497 -0.007051 0.008732 6C 2px -0.007240 0.011979 0.010957 0.103466 -0.000001 0.012547 6C 2py 0.000408 -0.003902 -0.082554 -0.003386 0.014372 0.013147 6C 3pz 0.036685 -0.023976 0.737230 0.030118 0.027374 -0.334158 6C 3px -0.076125 -0.193242 0.471191 0.168162 -0.192121 -0.116686 6C 3py 0.471539 0.158494 -1.118651 -0.042395 -0.023342 -0.026003 6C 1dz2 -0.001051 -0.000307 0.001297 -0.000517 -0.001455 0.000260 6C 1dxz -0.001154 -0.000019 0.002558 0.001412 0.001754 0.001750 6C 1dyz -0.006712 -0.002402 -0.000835 -0.000149 0.001456 -0.000970 6C 1dx2y2 0.005797 0.000558 -0.003772 -0.000644 0.002014 0.000859 6C 1dxy 0.000331 -0.001055 -0.001738 0.001534 -0.003116 0.000976 6C 2dz2 -0.007996 0.007871 0.019557 0.018503 -0.003301 0.003765 6C 2dxz -0.006428 0.017724 0.030674 -0.002018 -0.005099 -0.014784 6C 2dyz 0.023526 0.011682 -0.013313 -0.007301 0.001223 -0.001799 6C 2dx2y2 0.003367 -0.014011 -0.042450 -0.026658 0.007162 0.001650 6C 2dxy -0.001840 -0.011527 -0.019530 0.009257 0.003389 -0.002087 6C 1f0 0.000476 -0.001375 -0.001571 0.001302 0.000309 0.001006 6C 1f+1 0.001596 -0.002526 -0.001100 -0.002117 0.000371 -0.000362 6C 1f-1 0.001272 0.000650 -0.001373 -0.000259 -0.000519 0.002847 6C 1f+2 -0.000306 0.001338 -0.001044 -0.000144 -0.000703 -0.001939 6C 1f-2 -0.000614 0.002414 0.000977 -0.002979 0.000701 0.000717 6C 1f+3 0.001282 -0.002750 -0.000738 -0.002748 -0.000158 0.000923 6C 1f-3 0.000177 0.003898 0.000927 0.000935 -0.001113 -0.000366 7C 1s 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0.013679 0.008920 -0.011817 -0.045599 0.020641 4C 2dyz 0.010109 -0.008642 -0.017317 -0.007867 -0.012565 0.042489 4C 2dx2y2 -0.013374 -0.008252 -0.005120 0.004251 0.010209 -0.025058 4C 2dxy -0.036978 -0.001023 -0.000200 -0.029628 -0.014653 0.000748 4C 1f0 -0.000025 0.002100 0.003555 0.001720 -0.000864 -0.000155 4C 1f+1 0.000974 0.002317 0.003415 0.002885 0.000210 0.000748 4C 1f-1 0.001015 0.001376 0.002929 0.001106 0.001616 -0.001601 4C 1f+2 0.002661 -0.002879 -0.003469 -0.000113 0.000794 -0.000460 4C 1f-2 -0.001878 -0.000426 -0.002170 0.000947 -0.000624 -0.000345 4C 1f+3 0.003151 -0.001168 -0.000279 0.000775 0.001471 -0.000485 4C 1f-3 0.004719 0.002848 0.004441 0.002074 0.001845 0.000474 5C 1s -0.000214 0.002119 -0.002088 0.000148 0.000796 -0.009288 5C 2s -0.000581 0.003928 -0.004008 0.000781 0.001777 -0.021317 5C 3s 0.000906 0.048582 -0.037513 -0.022917 0.003338 0.042262 5C 4s 0.003253 -0.402315 0.321441 0.125933 -0.077480 0.096784 5C 5s -0.191433 -0.861459 0.576857 0.106337 -0.583566 2.585278 5C 1pz 0.009547 0.009109 -0.018950 -0.032758 0.005596 -0.027022 5C 1px -0.012566 0.006097 -0.018827 0.000964 0.017198 -0.015142 5C 1py 0.004445 -0.052710 0.023641 -0.002084 0.004818 0.049407 5C 2pz -0.003189 0.016950 -0.033406 -0.017466 0.001526 -0.121154 5C 2px 0.135874 -0.000836 0.020818 0.035153 0.126663 -0.058765 5C 2py -0.009085 -0.051420 0.049687 -0.005084 -0.019364 0.158801 5C 3pz 0.115804 0.536842 -0.556379 -0.539542 -0.073830 -0.635747 5C 3px 0.161217 0.420576 -0.409455 0.124829 1.152634 -0.332853 5C 3py -0.113857 -1.000571 0.577129 0.244056 -0.031351 0.880122 5C 1dz2 -0.001383 0.002015 0.000254 0.000388 0.000315 -0.000477 5C 1dxz 0.001493 0.002418 0.000095 -0.003911 0.000616 -0.001298 5C 1dyz -0.000407 0.000682 -0.001310 -0.000499 -0.001945 -0.001847 5C 1dx2y2 0.001350 -0.001686 0.004118 0.000972 -0.000088 0.001319 5C 1dxy 0.000785 -0.001698 0.001308 -0.000792 0.001971 0.000196 5C 2dz2 -0.021459 -0.002887 -0.006356 -0.007022 -0.003949 0.000641 5C 2dxz 0.003298 0.004951 0.011275 -0.000091 -0.027057 0.029282 5C 2dyz 0.022794 0.027630 -0.016128 -0.007768 0.009813 -0.053825 5C 2dx2y2 0.037927 0.003547 0.002049 -0.004423 0.021369 -0.030946 5C 2dxy -0.018320 -0.003106 -0.025542 0.020202 0.016253 -0.031404 5C 1f0 0.001463 0.001491 -0.000371 0.000028 -0.000311 0.000879 5C 1f+1 -0.002759 0.003250 -0.003478 -0.001430 -0.001352 -0.000563 5C 1f-1 0.001559 -0.001085 0.002137 -0.000488 0.001164 0.001815 5C 1f+2 -0.002127 -0.002349 0.001479 0.001963 -0.000792 0.001602 5C 1f-2 -0.003289 -0.003186 0.002203 0.000326 -0.002321 0.001768 5C 1f+3 -0.003264 0.003390 -0.003390 -0.001235 -0.000891 -0.001057 5C 1f-3 0.000171 -0.004534 0.002623 0.002902 0.000771 0.000462 6C 1s -0.000215 -0.002119 0.002083 -0.000127 -0.000856 -0.009284 6C 2s -0.000582 -0.003929 0.003997 -0.000732 -0.001915 -0.021309 6C 3s 0.000862 -0.048567 0.037528 0.022883 -0.003033 0.042307 6C 4s 0.003526 0.402302 -0.321336 -0.126517 0.078008 0.096253 6C 5s -0.191061 0.858803 -0.574873 -0.112817 0.599686 2.581661 6C 1pz -0.009567 0.009036 -0.018923 -0.032788 0.005759 0.026887 6C 1px 0.012502 0.006058 -0.018814 0.000909 0.017306 0.015033 6C 1py -0.004506 -0.052708 0.023586 -0.001943 0.004501 -0.049494 6C 2pz 0.003071 0.016906 -0.033303 -0.017758 0.002356 0.121116 6C 2px -0.135783 -0.000749 0.020959 0.035106 0.127021 0.057967 6C 2py 0.009117 -0.051369 0.049501 -0.004750 -0.020485 -0.158778 6C 3pz -0.115680 0.536338 -0.555248 -0.540653 -0.070056 0.635368 6C 3px -0.161377 0.420104 -0.408828 0.123560 1.154686 0.326164 6C 3py 0.113383 -1.000428 0.575496 0.246248 -0.036687 -0.879584 6C 1dz2 -0.001386 -0.002016 -0.000257 -0.000389 -0.000320 -0.000476 6C 1dxz 0.001497 -0.002413 -0.000101 0.003913 -0.000623 -0.001284 6C 1dyz -0.000409 -0.000688 0.001303 0.000502 0.001930 -0.001859 6C 1dx2y2 0.001349 0.001686 -0.004116 -0.000979 0.000098 0.001318 6C 1dxy 0.000796 0.001696 -0.001307 0.000789 -0.001971 0.000211 6C 2dz2 -0.021398 0.002917 0.006399 0.007067 0.003943 0.000614 6C 2dxz 0.003146 -0.005006 -0.011202 -0.000002 0.027340 0.029097 6C 2dyz 0.022741 -0.027592 0.016080 0.007881 -0.010144 -0.053750 6C 2dx2y2 0.037887 -0.003580 -0.002118 0.004440 -0.021562 -0.030802 6C 2dxy -0.018270 0.003114 0.025485 -0.020079 -0.016503 -0.031371 6C 1f0 -0.001459 0.001492 -0.000372 0.000031 -0.000316 -0.000878 6C 1f+1 0.002761 0.003245 -0.003479 -0.001437 -0.001350 0.000571 6C 1f-1 -0.001556 -0.001077 0.002138 -0.000478 0.001150 -0.001825 6C 1f+2 0.002125 -0.002351 0.001474 0.001963 -0.000800 -0.001592 6C 1f-2 0.003276 -0.003185 0.002203 0.000331 -0.002326 -0.001753 6C 1f+3 0.003260 0.003387 -0.003392 -0.001246 -0.000884 0.001064 6C 1f-3 -0.000176 -0.004532 0.002625 0.002907 0.000775 -0.000462 7C 1s -0.000142 -0.001808 -0.002007 -0.002032 -0.000899 -0.007496 7C 2s -0.000190 -0.003613 -0.003597 -0.004245 -0.001799 -0.017105 7C 3s 0.003707 -0.031521 -0.049846 -0.018857 -0.006935 0.042980 7C 4s -0.020401 0.274991 0.379571 0.204051 0.085844 0.021406 7C 5s -0.091018 0.881909 0.792027 0.654231 0.226917 1.889064 7C 1pz 0.003067 0.021217 0.048170 0.010339 0.006049 0.041726 7C 1px -0.009080 -0.007339 0.004470 0.010763 0.015768 0.010347 7C 1py -0.015507 0.028061 0.008313 0.018847 0.008104 0.009855 7C 2pz -0.007882 0.023402 0.040626 0.030054 0.044516 0.175672 7C 2px 0.132399 -0.006461 -0.070527 -0.013299 -0.042082 0.017854 7C 2py 0.049134 0.011784 -0.008602 0.022080 0.011822 0.085399 7C 3pz 0.141018 0.603212 1.217183 0.391928 0.219725 1.012402 7C 3px 0.138194 0.018375 -0.106741 0.153860 0.425464 0.073363 7C 3py 0.015315 0.617693 0.417372 0.304241 0.265308 0.503646 7C 1dz2 0.001240 -0.002332 0.000051 -0.000603 -0.000671 0.000576 7C 1dxz -0.001448 -0.002003 -0.002812 0.002270 -0.000408 -0.000196 7C 1dyz -0.000546 -0.000074 -0.001499 0.000085 -0.000805 0.002584 7C 1dx2y2 -0.002281 0.000239 0.003642 0.003266 -0.000347 0.000632 7C 1dxy 0.001184 -0.000624 0.001457 -0.001214 0.001766 0.001279 7C 2dz2 0.028787 0.013967 0.006891 0.002955 -0.012702 0.033595 7C 2dxz -0.019989 -0.013654 -0.008895 0.011748 0.045832 0.020355 7C 2dyz 0.010112 0.008683 0.017369 0.007814 0.012880 0.042368 7C 2dx2y2 -0.013264 0.008212 0.005088 -0.004214 -0.010443 -0.025001 7C 2dxy -0.036952 0.001069 0.000213 0.029743 0.014596 0.000683 7C 1f0 0.000034 0.002096 0.003553 0.001720 -0.000865 0.000161 7C 1f+1 -0.000961 0.002315 0.003410 0.002892 0.000199 -0.000752 7C 1f-1 -0.001014 0.001375 0.002926 0.001113 0.001623 0.001589 7C 1f+2 -0.002665 -0.002886 -0.003467 -0.000117 0.000802 0.000461 7C 1f-2 0.001879 -0.000429 -0.002169 0.000940 -0.000615 0.000352 7C 1f+3 -0.003145 -0.001165 -0.000278 0.000772 0.001476 0.000477 7C 1f-3 -0.004703 0.002846 0.004437 0.002086 0.001833 -0.000487 8C 1s -0.002638 0.013643 -0.008560 -0.002115 0.004592 0.012780 8C 2s -0.005454 0.030437 -0.018862 -0.005130 0.009075 0.028215 8C 3s -0.007136 -0.076509 0.036413 0.022246 0.016527 -0.073009 8C 4s -0.000632 0.208288 -0.074074 -0.047377 0.006405 0.361640 8C 5s 0.680912 -3.954227 2.394779 0.995793 -1.075418 -5.532172 8C 1pz 0.023919 0.011399 -0.015922 0.018557 -0.033866 0.002513 8C 1px -0.022587 -0.031776 0.012568 0.034235 0.055021 -0.021263 8C 1py 0.000498 0.020719 -0.024643 0.028827 0.000900 0.038562 8C 2pz -0.055315 0.026798 -0.031577 0.002467 0.102019 0.084717 8C 2px 0.031395 0.051616 -0.013510 -0.068704 -0.082593 0.030194 8C 2py 0.040256 -0.045581 0.058768 -0.044147 -0.090675 -0.104313 8C 3pz 0.053528 0.642032 -0.538724 0.162852 0.038509 0.612055 8C 3px 0.078086 -0.279038 0.111420 0.262146 -0.205854 0.179770 8C 3py 0.196088 -0.447709 0.300401 0.601555 -0.424641 -0.553726 8C 1dz2 -0.000023 0.000484 0.000705 0.002234 0.001370 -0.001290 8C 1dxz -0.001625 0.004306 0.000588 -0.007923 0.000597 0.003009 8C 1dyz -0.000098 -0.000857 0.000858 -0.000535 -0.002921 -0.006317 8C 1dx2y2 0.000054 -0.001475 0.003799 -0.001182 -0.002067 -0.002301 8C 1dxy -0.001814 -0.005564 0.005548 -0.000981 0.005421 -0.005963 8C 2dz2 0.003948 -0.001006 0.000423 -0.001427 -0.015840 -0.008083 8C 2dxz 0.030737 -0.025839 0.035541 -0.027898 -0.048260 -0.054572 8C 2dyz 0.019568 0.056170 -0.038325 -0.020136 -0.025404 0.067551 8C 2dx2y2 -0.016578 0.022451 -0.019898 -0.000201 0.040372 0.042947 8C 2dxy -0.041715 0.021961 -0.009094 -0.014020 0.051742 0.041587 8C 1f0 0.003444 -0.002237 0.000690 0.001547 -0.004725 -0.003397 8C 1f+1 0.001217 0.001657 -0.001347 -0.001510 -0.001981 0.002502 8C 1f-1 0.000765 -0.001276 0.002002 0.000328 -0.001379 -0.002901 8C 1f+2 0.000547 0.001768 -0.000283 -0.002023 -0.000753 0.002304 8C 1f-2 0.001770 0.003574 -0.001011 -0.000142 -0.002421 0.005493 8C 1f+3 0.000877 0.005714 -0.004255 0.000066 -0.000791 0.007134 8C 1f-3 -0.000998 0.000751 -0.001711 0.002074 0.002342 0.001514 9C 1s 0.001098 0.009934 0.009495 0.006904 0.003292 0.012213 9C 2s 0.002120 0.022141 0.021476 0.015201 0.006880 0.026752 9C 3s 0.005913 -0.052097 -0.052512 -0.029351 -0.005591 -0.068247 9C 4s -0.071670 0.171806 0.159513 0.111117 -0.022272 0.355557 9C 5s -0.066090 -3.217489 -3.596133 -2.220999 -0.743334 -5.349617 9C 1pz -0.014557 0.003206 0.006616 0.001693 -0.007358 -0.031919 9C 1px 0.025218 -0.016451 -0.049596 0.025677 0.000910 -0.008780 9C 1py 0.003689 -0.012183 -0.007639 -0.022560 0.009413 -0.017244 9C 2pz 0.059579 0.018273 0.007859 0.023000 0.052167 0.085612 9C 2px -0.025354 0.034500 0.071321 -0.038627 -0.008745 0.010241 9C 2py -0.027063 0.038857 0.034731 0.047701 -0.002126 0.033088 9C 3pz -0.109160 0.687116 0.817702 0.501623 0.259215 0.632653 9C 3px -0.115076 -0.272165 -0.488280 0.310163 -0.399296 -0.000346 9C 3py 0.205433 -0.000975 0.225409 -0.168320 0.151181 0.434646 9C 1dz2 -0.000255 0.002198 -0.000466 0.002736 0.001269 0.003752 9C 1dxz -0.000648 0.004397 0.007429 -0.004374 0.001064 0.000725 9C 1dyz 0.000619 0.001684 0.004515 0.000813 0.001476 0.006645 9C 1dx2y2 0.002825 -0.001406 -0.003221 -0.005856 0.000971 0.001483 9C 1dxy -0.001782 0.000774 0.000447 0.003212 -0.002253 0.001745 9C 2dz2 0.008399 -0.026066 -0.028918 -0.014043 -0.015071 -0.045989 9C 2dxz -0.037715 -0.009249 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0.011749 -0.012408 35O 3s 0.007994 -0.019147 -0.022207 -0.013488 -0.013884 0.019570 35O 4s -0.005956 -0.001241 -0.049829 0.001424 -0.061250 0.038605 35O 5s -0.281251 -0.025187 -0.142078 -0.177846 -0.123034 0.277040 35O 1pz 0.034060 0.005715 0.015236 -0.009666 0.006466 -0.018599 35O 1px -0.025341 0.020065 -0.019658 -0.015881 -0.031525 0.018783 35O 1py 0.010907 0.011590 -0.004087 0.025191 -0.007531 -0.016144 35O 2pz 0.014554 0.003749 0.015277 -0.005877 0.006702 -0.027413 35O 2px -0.025765 0.014290 -0.023264 -0.012220 -0.034464 0.026761 35O 2py -0.000742 0.011810 -0.006522 0.025315 -0.006017 -0.015287 35O 3pz 0.005264 0.045171 0.025020 -0.027819 -0.070471 0.045985 35O 3px -0.252117 0.138121 -0.090095 -0.107556 -0.108870 0.137585 35O 3py -0.078402 0.047642 -0.045683 -0.019636 -0.107358 0.090955 35O 1dz2 -0.000700 0.000267 -0.000082 -0.000340 -0.000339 -0.000030 35O 1dxz 0.000770 -0.001299 -0.000269 -0.000450 0.001214 -0.000432 35O 1dyz 0.000389 -0.000801 -0.000636 -0.000229 -0.000043 0.000193 35O 1dx2y2 0.000626 0.000193 -0.000035 -0.000343 -0.000376 0.000281 35O 1dxy 0.001105 -0.000718 0.000187 0.000729 0.000984 -0.000629 35O 2dz2 0.004798 -0.001672 0.000613 -0.000852 -0.002862 -0.005814 35O 2dxz -0.002121 -0.007759 -0.000377 -0.002682 0.002003 -0.003488 35O 2dyz -0.001074 0.001565 -0.010027 -0.000776 -0.006017 0.002509 35O 2dx2y2 -0.006525 0.007493 -0.007181 -0.006137 -0.004193 0.007313 35O 2dxy -0.003165 0.001763 -0.007697 -0.001902 -0.002544 0.005364 35O 1f0 0.000193 0.000769 0.000283 0.000191 -0.000113 0.000025 35O 1f+1 0.000188 -0.000648 0.000350 -0.000113 0.000246 -0.000485 35O 1f-1 0.000113 -0.000101 0.000070 -0.000132 0.000036 -0.000225 35O 1f+2 -0.000287 -0.000656 0.000236 -0.000257 0.000413 -0.000323 35O 1f-2 -0.000095 -0.000555 -0.000532 -0.000347 -0.000200 0.000136 35O 1f+3 0.000352 -0.000958 0.000459 0.000234 0.000435 -0.000466 35O 1f-3 0.000279 -0.000628 0.000734 0.000213 0.000565 -0.000534 126 127 128 129 130 131 0.16653 0.16940 0.17212 0.17454 0.17740 0.17846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.004359 -0.000467 0.001976 0.001694 0.005895 0.001032 0Cr 2s -0.014550 0.001487 -0.005966 -0.005423 -0.019677 -0.003347 0Cr 3s 0.034618 -0.003844 0.016859 0.013909 0.046849 0.008402 0Cr 4s 0.047900 -0.004514 0.015460 0.017919 0.066745 0.011542 0Cr 5s 0.172255 -0.027239 0.154160 0.070666 0.035663 0.100607 0Cr 6s -0.170776 0.095696 -0.628611 -0.269133 -0.096940 0.201087 0Cr 1pz -0.000534 -0.000708 0.006601 -0.000135 -0.004708 -0.001424 0Cr 1px 0.005395 -0.001246 -0.001526 -0.004481 0.014668 -0.001234 0Cr 1py 0.003782 -0.002384 0.000504 0.005239 -0.000520 -0.004528 0Cr 2pz 0.001965 0.002490 -0.018045 -0.000427 0.014099 0.003913 0Cr 2px -0.015559 0.003460 0.004655 0.012593 -0.042520 0.003660 0Cr 2py -0.011290 0.007467 -0.001467 -0.014520 0.001768 0.012229 0Cr 3pz -0.006056 -0.004982 -0.018456 0.008067 -0.001900 0.003394 0Cr 3px -0.007579 0.003109 -0.001212 0.008307 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0.012910 -0.045859 -0.018237 0.000229 0.008292 2C 2dxz -0.040160 -0.016012 0.049513 0.048848 0.037141 -0.038478 2C 2dyz -0.056236 0.031126 -0.021432 -0.030960 -0.003980 0.017907 2C 2dx2y2 -0.107568 0.068894 0.014710 -0.070379 -0.040094 0.067197 2C 2dxy 0.046303 -0.019905 0.002520 0.018097 -0.000111 -0.015699 2C 1f0 -0.005547 0.003183 -0.000398 -0.002935 -0.001002 0.003595 2C 1f+1 -0.000554 0.001826 0.000026 -0.001541 -0.002074 0.002956 2C 1f-1 0.002386 -0.002104 -0.000269 0.002311 0.000780 0.000191 2C 1f+2 -0.001148 0.000708 -0.002245 -0.001133 -0.000112 -0.003147 2C 1f-2 0.000409 -0.001931 0.002659 0.001959 0.001390 0.000397 2C 1f+3 -0.004810 0.000481 0.003239 0.000723 0.001103 -0.000490 2C 1f-3 -0.003313 0.003448 -0.004015 -0.004239 -0.002782 0.002985 3C 1s 0.001775 0.000136 -0.002704 0.004780 -0.002596 -0.001969 3C 2s 0.004408 -0.000332 -0.005880 0.010139 -0.005220 -0.003455 3C 3s -0.015936 0.020445 -0.018212 0.022789 -0.011129 -0.003779 3C 4s -0.159148 -0.062919 0.177819 -0.224428 0.059446 0.015957 3C 5s 1.723299 0.442884 -0.065696 -0.003199 0.442165 -0.683274 3C 1pz -0.043480 0.018728 0.049992 -0.004114 -0.026460 -0.049551 3C 1px 0.021464 -0.018171 0.052297 -0.056986 0.014991 -0.026945 3C 1py 0.025113 0.004229 0.022637 0.036675 0.016189 0.020667 3C 2pz 0.029050 -0.009352 0.047772 -0.075342 0.039394 -0.001053 3C 2px -0.068450 0.044681 -0.092849 0.081553 -0.045650 -0.001726 3C 2py -0.067959 -0.024087 -0.080023 0.076266 -0.018290 -0.021038 3C 3pz -0.202944 0.042646 0.244325 0.297750 -0.397237 -0.629850 3C 3px 1.124880 0.959169 0.487087 -1.241063 -0.414573 -1.013203 3C 3py 0.566730 0.694806 0.174757 0.223640 -0.110560 1.064792 3C 1dz2 0.000952 0.000325 -0.002484 -0.000738 0.000304 0.000229 3C 1dxz 0.008956 0.008167 0.008604 -0.002381 -0.000500 0.002149 3C 1dyz 0.005934 0.004565 0.005084 -0.009966 -0.002468 -0.012795 3C 1dx2y2 -0.001902 -0.001337 0.003933 -0.000533 -0.001659 -0.005672 3C 1dxy -0.003096 0.002376 -0.001038 0.004011 -0.007271 -0.004775 3C 2dz2 0.006028 0.007570 -0.020520 0.004366 0.003181 0.012070 3C 2dxz 0.031074 -0.017778 0.075451 -0.030100 0.035774 0.001356 3C 2dyz 0.008671 -0.043517 0.046051 -0.041905 0.020620 -0.001454 3C 2dx2y2 -0.030701 -0.011453 0.033915 -0.015157 -0.010563 -0.020551 3C 2dxy -0.052884 0.019426 0.001709 0.028985 -0.033872 -0.033946 3C 1f0 -0.003262 0.001137 0.001306 0.001780 -0.001580 -0.001733 3C 1f+1 0.001739 0.003622 -0.003028 0.001590 -0.002164 -0.000371 3C 1f-1 -0.000240 0.001009 -0.000608 0.001267 -0.001289 0.000606 3C 1f+2 -0.000345 0.000326 -0.003395 0.003158 -0.000877 0.000663 3C 1f-2 0.001065 0.002649 -0.002864 0.004139 -0.001516 0.001639 3C 1f+3 -0.000029 0.002330 0.000749 0.001796 -0.000648 -0.002117 3C 1f-3 0.000791 -0.001865 0.004897 -0.001432 0.001245 -0.000495 4C 1s 0.006792 -0.008513 0.005332 0.000378 -0.015415 0.011473 4C 2s 0.015593 -0.018893 0.012096 0.000947 -0.034498 0.025006 4C 3s -0.023058 0.021377 -0.007360 0.027382 0.070622 -0.027874 4C 4s -0.086942 0.236856 -0.117421 -0.189030 0.129660 -0.172317 4C 5s -1.100361 0.378058 -0.574991 -0.611144 -0.005081 0.915228 4C 1pz 0.028444 0.002530 -0.027378 0.000836 -0.002131 0.048848 4C 1px 0.010956 -0.003425 0.028379 0.028848 0.009883 -0.001785 4C 1py -0.012674 0.019081 0.024041 -0.009452 -0.020575 0.006855 4C 2pz 0.013258 0.000851 -0.127261 -0.005264 0.017815 0.054973 4C 2px 0.054177 0.041346 0.152122 -0.030284 -0.019427 0.006077 4C 2py 0.011698 0.012619 0.023125 -0.027123 -0.017013 -0.001180 4C 3pz 0.093896 -0.597892 -0.141638 0.227165 -0.484360 0.965903 4C 3px 0.465547 -0.257334 0.195247 -0.244442 0.149605 -0.009056 4C 3py 0.199634 -0.308042 0.084699 0.177017 -0.270756 0.276901 4C 1dz2 0.001400 0.002439 0.003362 0.002475 0.001582 -0.000051 4C 1dxz -0.001704 0.001205 -0.004958 -0.003160 0.000998 0.002590 4C 1dyz 0.001053 0.003882 0.007289 0.003913 0.000165 -0.002976 4C 1dx2y2 0.000468 -0.001892 0.006195 -0.000081 -0.001401 0.001339 4C 1dxy 0.005236 -0.001643 0.000658 -0.000129 -0.000824 0.001615 4C 2dz2 0.004844 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0.015150 -0.006367 -0.011357 -0.015870 0.011385 0.014067 5C 2dxz -0.014594 -0.004361 -0.003815 0.016189 -0.007439 -0.003791 5C 2dyz 0.016208 0.029831 0.011211 0.016038 0.002124 0.030249 5C 2dx2y2 -0.001493 0.014434 0.004923 0.022934 -0.021557 -0.001127 5C 2dxy 0.042221 0.005388 -0.031535 -0.027281 0.018116 0.023922 5C 1f0 -0.000817 -0.001052 0.001727 0.003680 -0.001568 0.000872 5C 1f+1 0.001641 -0.002219 0.000496 -0.000058 0.001666 -0.000354 5C 1f-1 0.000126 0.000397 -0.000220 0.001112 -0.000521 0.000359 5C 1f+2 -0.000002 0.000983 -0.001429 -0.001852 -0.000037 -0.000723 5C 1f-2 -0.000658 -0.000237 -0.003045 -0.000172 0.000681 0.002738 5C 1f+3 0.003215 -0.000158 -0.001285 -0.002304 0.000860 -0.000896 5C 1f-3 0.001588 0.004701 0.002203 -0.000407 -0.001105 -0.000994 6C 1s 0.004223 -0.004573 -0.003889 0.008934 -0.012372 -0.019608 6C 2s 0.009588 -0.010446 -0.008836 0.020241 -0.027677 -0.043828 6C 3s -0.021860 0.018331 -0.001452 -0.009240 0.059764 0.069733 6C 4s 0.021236 0.117621 0.133979 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6C 2dz2 -0.015139 -0.006375 0.011354 0.015838 0.011470 0.014025 6C 2dxz 0.014597 -0.004347 0.003792 -0.016176 -0.007461 -0.003675 6C 2dyz -0.016240 0.029762 -0.011202 -0.016000 0.002095 0.030552 6C 2dx2y2 0.001479 0.014452 -0.004878 -0.022911 -0.021673 -0.001073 6C 2dxy -0.042207 0.005320 0.031500 0.027264 0.018311 0.023892 6C 1f0 -0.000818 0.001053 0.001723 0.003677 0.001583 -0.000883 6C 1f+1 0.001638 0.002225 0.000502 -0.000056 -0.001672 0.000352 6C 1f-1 0.000122 -0.000397 -0.000222 0.001110 0.000524 -0.000358 6C 1f+2 -0.000000 -0.000986 -0.001429 -0.001853 0.000028 0.000730 6C 1f-2 -0.000662 0.000232 -0.003049 -0.000168 -0.000682 -0.002712 6C 1f+3 0.003215 0.000165 -0.001283 -0.002305 -0.000875 0.000888 6C 1f-3 0.001597 -0.004699 0.002198 -0.000410 0.001111 0.001017 7C 1s -0.006788 -0.008505 -0.005302 -0.000326 -0.015432 0.011405 7C 2s -0.015583 -0.018876 -0.012029 -0.000829 -0.034537 0.024851 7C 3s 0.023057 0.021345 0.007266 -0.027566 0.070619 -0.027702 7C 4s 0.086620 0.236645 0.116895 0.188256 0.129990 -0.171118 7C 5s 1.101148 0.378529 0.575230 0.610672 -0.000865 0.920285 7C 1pz 0.028475 -0.002517 -0.027360 0.000843 0.002158 -0.048645 7C 1px 0.010957 0.003410 0.028360 0.028835 -0.009744 0.001814 7C 1py -0.012612 -0.019094 0.024039 -0.009454 0.020608 -0.006999 7C 2pz 0.013256 -0.000885 -0.127163 -0.005050 -0.017751 -0.054822 7C 2px 0.054322 -0.041187 0.152070 -0.030447 0.019227 -0.006851 7C 2py 0.011741 -0.012530 0.023209 -0.026977 0.016955 0.000502 7C 3pz 0.092967 0.598051 -0.142467 0.226372 0.486067 -0.966570 7C 3px 0.465084 0.259058 0.194979 -0.244404 -0.151955 0.006182 7C 3py 0.199344 0.308997 0.084088 0.175998 0.271334 -0.282027 7C 1dz2 -0.001409 0.002437 -0.003367 -0.002481 0.001568 -0.000057 7C 1dxz 0.001705 0.001204 0.004951 0.003154 0.001021 0.002602 7C 1dyz -0.001064 0.003881 -0.007292 -0.003911 0.000143 -0.002991 7C 1dx2y2 -0.000461 -0.001888 -0.006191 0.000092 -0.001410 0.001307 7C 1dxy -0.005231 -0.001648 -0.000661 0.000131 -0.000819 0.001593 7C 2dz2 -0.004752 -0.024271 0.006060 -0.015247 0.011072 -0.014920 7C 2dxz -0.032477 0.015167 -0.020902 0.028737 -0.008719 0.002368 7C 2dyz 0.007282 -0.005688 -0.012352 0.019671 -0.006905 0.021231 7C 2dx2y2 -0.025644 -0.017426 0.004196 -0.008112 -0.007484 -0.009429 7C 2dxy 0.005654 0.006850 -0.031416 0.034974 -0.022207 0.024312 7C 1f0 -0.002907 0.000503 0.000362 -0.001534 0.000185 -0.000869 7C 1f+1 -0.001507 0.001379 -0.000086 0.000463 -0.000055 -0.000673 7C 1f-1 0.000848 0.001851 -0.000910 0.002127 -0.001072 -0.001795 7C 1f+2 -0.004563 -0.003539 -0.001533 -0.001458 0.000314 -0.000515 7C 1f-2 -0.000297 -0.002055 0.000950 0.002050 0.001785 0.000010 7C 1f+3 -0.001930 -0.001139 -0.000397 0.001186 0.000647 0.001712 7C 1f-3 0.000536 0.003054 -0.003779 0.004224 -0.001414 0.002493 8C 1s -0.001772 0.000131 0.002710 -0.004769 -0.002601 -0.001962 8C 2s -0.004401 -0.000344 0.005893 -0.010114 -0.005229 -0.003438 8C 3s 0.015936 0.020485 0.018265 -0.022769 -0.011191 -0.003876 8C 4s 0.158763 -0.062680 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2dz2 -0.005997 0.007566 0.020527 -0.004366 0.003204 0.012031 8C 2dxz -0.031125 -0.017856 -0.075539 0.030048 0.035772 0.001577 8C 2dyz -0.008628 -0.043531 -0.046107 0.041829 0.020654 -0.001358 8C 2dx2y2 0.030652 -0.011412 -0.033944 0.015179 -0.010612 -0.020609 8C 2dxy 0.052764 0.019521 -0.001707 -0.028900 -0.033995 -0.034293 8C 1f0 -0.003253 -0.001143 0.001307 0.001774 0.001590 0.001751 8C 1f+1 0.001742 -0.003619 -0.003034 0.001584 0.002163 0.000376 8C 1f-1 -0.000240 -0.001009 -0.000611 0.001264 0.001291 -0.000606 8C 1f+2 -0.000351 -0.000329 -0.003402 0.003156 0.000881 -0.000661 8C 1f-2 0.001063 -0.002648 -0.002874 0.004131 0.001520 -0.001635 8C 1f+3 -0.000020 -0.002330 0.000752 0.001792 0.000652 0.002121 8C 1f-3 0.000794 0.001867 0.004902 -0.001429 -0.001242 0.000487 9C 1s 0.000141 -0.001635 0.004192 0.002837 -0.003465 0.002131 9C 2s 0.000529 -0.003968 0.009229 0.005911 -0.007015 0.003990 9C 3s 0.002940 0.016553 0.006234 0.015106 -0.002659 -0.002719 9C 4s -0.164320 -0.104869 -0.269793 -0.268990 0.129300 -0.022689 9C 5s 0.533004 -0.092512 0.862962 0.034351 0.123999 -1.146345 9C 1pz -0.020522 -0.030182 0.033365 -0.024180 0.040204 -0.056116 9C 1px -0.045806 0.003794 0.044557 0.034080 -0.011996 0.002947 9C 1py 0.097314 0.038451 0.015459 0.049764 0.002751 0.010077 9C 2pz 0.097491 0.064668 0.053448 0.135186 -0.035001 0.054386 9C 2px 0.034397 -0.026834 -0.063519 -0.085260 0.012270 -0.066089 9C 2py -0.073399 -0.089468 -0.003040 -0.041575 0.041793 -0.025030 9C 3pz 0.278745 0.348318 0.100951 -0.118045 0.396426 -0.409323 9C 3px -0.707750 -0.591253 0.333522 0.748361 0.688439 0.065190 9C 3py 0.747069 0.547355 -0.011265 0.224931 0.206781 -1.042516 9C 1dz2 0.003051 0.001524 0.004508 0.003758 0.004586 -0.002563 9C 1dxz 0.008260 0.005815 -0.007508 -0.008032 -0.000101 -0.008581 9C 1dyz 0.006102 0.003719 -0.000046 -0.000330 0.005565 -0.012159 9C 1dx2y2 0.006488 0.003536 -0.001902 0.002388 -0.004454 -0.000789 9C 1dxy -0.005522 -0.004198 -0.000894 0.000456 0.003682 0.000898 9C 2dz2 -0.011968 0.012886 0.045840 0.018189 0.000341 0.008331 9C 2dxz 0.040239 -0.015926 -0.049553 -0.048945 0.036919 -0.038500 9C 2dyz 0.056198 0.031216 0.021454 0.030929 -0.003894 0.017880 9C 2dx2y2 0.107498 0.069131 -0.014579 0.070534 -0.040035 0.066835 9C 2dxy -0.046297 -0.019976 -0.002540 -0.018097 -0.000150 -0.015576 9C 1f0 -0.005544 -0.003194 -0.000404 -0.002939 0.001000 -0.003567 9C 1f+1 -0.000548 -0.001828 0.000021 -0.001547 0.002075 -0.002957 9C 1f-1 0.002384 0.002108 -0.000266 0.002315 -0.000774 -0.000195 9C 1f+2 -0.001150 -0.000710 -0.002244 -0.001131 0.000102 0.003145 9C 1f-2 0.000406 0.001930 0.002660 0.001963 -0.001380 -0.000389 9C 1f+3 -0.004814 -0.000491 0.003239 0.000725 -0.001094 0.000493 9C 1f-3 -0.003307 -0.003455 -0.004019 -0.004242 0.002769 -0.002977 10H 1s 0.007897 -0.014831 -0.008296 -0.004282 0.004673 0.005132 10H 2s 0.024549 -0.210241 0.109860 0.224219 0.183584 -0.214773 10H 3s 0.909945 -0.446189 -0.399530 -1.378460 -0.185089 1.237072 10H 1pz -0.000490 -0.009376 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0.021913 0.020608 0.012297 2C 1f0 -0.003790 -0.001597 -0.003375 -0.003182 0.000154 -0.000970 2C 1f+1 0.000047 0.002138 0.000459 0.000925 0.001021 -0.002577 2C 1f-1 0.000911 0.000345 0.001232 0.000077 -0.000372 0.000842 2C 1f+2 0.000920 -0.001801 0.000508 0.000172 0.001571 -0.004053 2C 1f-2 -0.000883 -0.001148 -0.002893 -0.002730 -0.000712 0.003382 2C 1f+3 -0.000309 -0.001318 -0.002349 -0.002212 -0.000546 0.002597 2C 1f-3 -0.000526 -0.000713 -0.000229 -0.001138 0.001654 -0.008647 3C 1s 0.000900 -0.000829 0.001620 0.003526 0.001410 0.007933 3C 2s 0.002217 -0.001060 0.003091 0.006512 0.002051 0.016333 3C 3s -0.014393 -0.013582 0.012615 0.024348 0.031916 0.038100 3C 4s -0.019135 -0.039675 -0.105214 -0.245943 -0.150229 -0.538337 3C 5s 0.920350 1.276921 0.781816 1.744958 0.558755 3.418181 3C 1pz -0.028816 -0.016036 0.019523 0.035994 0.004964 -0.021778 3C 1px -0.003338 0.014940 -0.010085 0.000931 -0.032002 -0.043919 3C 1py 0.019657 0.043222 0.027900 0.024901 -0.020748 0.038524 3C 2pz 0.009071 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0.003288 0.020490 3C 1f0 -0.002775 0.000151 0.003935 0.004246 -0.000552 0.001061 3C 1f+1 -0.000711 -0.002830 -0.002394 -0.001601 0.004131 0.005674 3C 1f-1 0.000482 -0.001412 -0.004042 -0.004523 0.003544 0.000352 3C 1f+2 -0.000279 -0.000152 0.001641 0.001043 0.001415 0.004803 3C 1f-2 -0.001311 0.001456 0.002129 0.003845 0.002622 0.007919 3C 1f+3 -0.000962 -0.000734 0.003725 0.004545 -0.001559 0.004279 3C 1f-3 0.000967 0.003633 0.001357 0.001529 -0.002624 -0.002757 4C 1s -0.011506 0.015819 -0.002479 0.004322 0.000127 0.011660 4C 2s -0.026344 0.035277 -0.006066 0.008876 0.000551 0.026243 4C 3s 0.032690 -0.059758 0.003609 -0.022055 0.003943 -0.039229 4C 4s 0.165808 -0.157344 0.099869 0.022307 -0.024658 -0.166930 4C 5s 0.847998 -0.096979 0.142787 0.096502 -0.442033 -0.445099 4C 1pz -0.033559 -0.007812 -0.009718 -0.013830 0.006686 -0.022621 4C 1px -0.003668 0.001413 -0.027246 -0.028270 0.007139 0.005919 4C 1py 0.023157 0.032654 0.012375 0.011321 0.008190 -0.025924 4C 2pz -0.018073 -0.061880 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0.067459 0.065201 -0.099636 0.002374 5C 2px 0.115563 0.071092 -0.003068 -0.053378 0.084332 0.039238 5C 2py 0.015172 0.034646 -0.019021 0.020963 -0.007887 -0.053936 5C 3pz -0.021439 -0.582167 0.371062 0.607883 0.074350 0.553353 5C 3px 0.124887 0.215515 -0.289247 -0.528622 -0.925331 -0.253577 5C 3py -0.248841 0.873452 0.420131 0.067144 -0.392615 -0.534376 5C 1dz2 0.002529 0.000861 0.003791 0.002523 -0.002647 0.006157 5C 1dxz 0.000385 -0.001426 0.002772 0.001376 -0.001493 0.003821 5C 1dyz 0.001544 -0.003446 0.000401 0.000289 0.001247 0.011503 5C 1dx2y2 -0.004423 -0.002377 0.000639 0.002069 -0.001838 -0.008513 5C 1dxy 0.000617 0.003340 -0.001648 0.001178 0.000526 0.002897 5C 2dz2 -0.009931 0.012632 0.007527 0.032333 -0.018309 0.004770 5C 2dxz 0.018284 0.004222 -0.012225 0.005048 0.042669 0.006528 5C 2dyz 0.039320 0.029927 0.034485 0.028139 0.001331 0.037748 5C 2dx2y2 0.006957 -0.014859 -0.004869 -0.047315 0.015208 0.004066 5C 2dxy -0.004540 -0.005316 -0.014931 -0.015055 -0.024184 -0.004777 5C 1f0 0.001477 -0.000480 -0.001349 -0.001193 0.002746 -0.000156 5C 1f+1 -0.000317 0.000960 0.000649 0.004463 -0.002715 0.000015 5C 1f-1 -0.000278 0.000519 -0.000071 0.000152 0.000784 0.001365 5C 1f+2 -0.001021 0.001477 0.000481 0.001281 -0.000938 0.001524 5C 1f-2 -0.003325 -0.000873 -0.000792 -0.002745 -0.000179 -0.003658 5C 1f+3 0.000935 0.000628 -0.002790 0.001929 -0.001878 0.002492 5C 1f-3 -0.003446 0.000299 -0.001580 -0.003297 0.001900 0.002311 6C 1s 0.009461 -0.010908 -0.005109 -0.003296 -0.003771 -0.010211 6C 2s 0.021036 -0.023256 -0.011140 -0.007901 -0.008561 -0.023399 6C 3s -0.046426 0.021228 0.009529 0.004388 0.030540 0.046743 6C 4s 0.000286 0.207202 0.146634 0.087639 -0.076953 0.058657 6C 5s -0.426191 -1.266604 -0.409352 1.285227 0.115079 0.374010 6C 1pz -0.012330 0.030701 -0.038366 0.043768 -0.023154 -0.013481 6C 1px 0.022545 -0.015911 -0.001123 -0.005131 -0.004041 0.000226 6C 1py 0.011966 -0.022210 -0.016717 0.006490 -0.033822 0.030756 6C 2pz -0.043322 0.061784 -0.066892 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0.409766 -0.309654 -0.067883 0.549924 -0.337503 -0.394387 2C 1dz2 0.001006 -0.001920 0.000661 -0.000295 -0.001999 -0.000600 2C 1dxz -0.003466 -0.000527 0.005464 0.005183 0.003682 0.010389 2C 1dyz -0.002947 0.001413 0.001342 -0.004024 -0.000249 0.005099 2C 1dx2y2 -0.007429 0.008235 -0.002279 -0.006327 0.008021 -0.002681 2C 1dxy 0.007960 -0.001367 -0.005955 -0.007233 -0.003273 0.005927 2C 2dz2 -0.010042 -0.023120 0.037140 0.036018 0.019668 -0.030009 2C 2dxz -0.004084 0.013040 -0.072492 -0.101867 -0.029503 0.012983 2C 2dyz -0.017138 -0.019048 0.009275 0.010385 0.011162 -0.015070 2C 2dx2y2 0.014702 -0.086356 -0.015800 0.045573 0.008935 0.007086 2C 2dxy 0.008353 0.020104 0.008411 -0.005557 -0.006578 0.010729 2C 1f0 -0.000158 -0.003156 -0.000886 0.001663 -0.000348 -0.000778 2C 1f+1 0.000145 0.000511 0.001521 0.001790 0.002413 -0.000191 2C 1f-1 -0.002557 0.002207 0.000043 -0.002089 -0.000609 -0.002143 2C 1f+2 0.000111 0.000321 0.002635 0.002687 0.002688 0.001250 2C 1f-2 0.001289 0.000161 -0.003151 -0.004670 -0.001857 0.000822 2C 1f+3 -0.000707 -0.000938 -0.004423 -0.004949 -0.001511 0.000415 2C 1f-3 0.000049 -0.004004 0.003607 0.006859 0.002195 -0.002481 3C 1s 0.001399 0.001557 -0.003822 -0.002109 0.003722 -0.000935 3C 2s 0.002404 0.004804 -0.008412 -0.003281 0.009123 -0.001801 3C 3s 0.019511 -0.042164 0.017020 -0.059415 -0.036650 -0.009737 3C 4s -0.117628 0.165256 0.052861 0.350532 0.039413 0.088604 3C 5s 0.248393 -0.846852 0.460756 -1.188367 -1.176643 0.316964 3C 1pz 0.009157 -0.055244 -0.024511 -0.028271 -0.002260 -0.022398 3C 1px -0.026064 -0.002365 -0.024539 0.026966 0.004558 -0.000024 3C 1py -0.011300 -0.003411 -0.032055 0.011311 0.025238 0.032760 3C 2pz -0.016338 -0.051954 -0.026147 0.033817 0.020192 0.015690 3C 2px 0.029792 0.003483 0.062041 -0.116449 0.002212 0.020632 3C 2py 0.050116 -0.006574 -0.003003 -0.074679 -0.004875 0.008384 3C 3pz -0.141504 0.959515 -0.351836 0.572988 0.829176 -0.545152 3C 3px -1.539355 -0.041722 1.176991 -1.256003 -1.563732 0.413895 3C 3py -1.126148 0.334324 1.063254 -0.371577 -0.441637 0.542423 3C 1dz2 -0.001108 -0.001265 0.000889 -0.003893 -0.002279 0.003996 3C 1dxz -0.010377 0.001810 0.009053 -0.003619 -0.001137 -0.003642 3C 1dyz -0.001021 -0.005842 0.003439 -0.006982 -0.007216 -0.010181 3C 1dx2y2 0.001895 0.002883 -0.003281 0.002356 0.007360 -0.007129 3C 1dxy -0.007104 0.010037 -0.003664 -0.000114 0.005035 0.005258 3C 2dz2 -0.003885 -0.016530 0.004718 -0.016996 -0.001884 0.002538 3C 2dxz 0.016675 -0.024403 -0.062214 0.064707 0.044864 -0.012382 3C 2dyz 0.012101 0.020389 -0.038030 0.058387 0.028701 -0.029504 3C 2dx2y2 0.025755 -0.036424 -0.025688 0.011399 0.003363 -0.031241 3C 2dxy 0.009361 -0.054609 -0.001235 -0.065074 -0.031394 -0.002983 3C 1f0 0.001914 -0.003888 -0.001664 -0.002881 -0.001407 -0.000504 3C 1f+1 -0.002961 0.001964 0.003673 -0.004425 -0.001570 0.000340 3C 1f-1 -0.000698 0.001798 0.001514 -0.000144 -0.000348 -0.001119 3C 1f+2 0.002743 -0.000695 0.001394 -0.004778 0.000175 -0.001833 3C 1f-2 0.000761 -0.004959 0.001084 -0.006960 -0.003475 -0.000111 3C 1f+3 0.001926 -0.004137 -0.001053 -0.001690 -0.001045 -0.001193 3C 1f-3 0.001463 -0.001304 -0.002987 0.002728 0.002942 -0.002289 4C 1s 0.001786 -0.007955 0.004174 0.002511 0.001618 0.009355 4C 2s 0.003557 -0.016514 0.008796 0.005388 0.004072 0.021272 4C 3s -0.011578 -0.047359 0.040541 0.017435 -0.026379 -0.014855 4C 4s 0.012454 0.657443 -0.445313 -0.188522 0.129150 -0.279550 4C 5s 0.622213 -0.835730 -0.377460 0.600407 -0.920218 -1.183368 4C 1pz 0.000410 0.015976 0.011583 0.030776 -0.004832 -0.060284 4C 1px 0.053655 0.008777 0.000463 -0.043688 0.042105 0.014963 4C 1py -0.024669 0.021892 -0.060083 -0.005815 0.022989 -0.013551 4C 2pz -0.078892 0.114831 -0.058049 -0.065023 -0.023766 -0.255695 4C 2px 0.259286 0.036985 -0.031101 -0.062305 0.068126 0.211973 4C 2py -0.019377 0.162583 -0.152336 -0.056570 0.085130 -0.010493 4C 3pz -0.280455 0.978353 -0.256581 -0.043394 0.147524 -1.115089 4C 3px 0.702287 0.235802 -1.045634 -0.999597 0.400865 1.567919 4C 3py -0.057910 0.595552 -0.179404 -0.496894 0.098096 -0.255573 4C 1dz2 0.003227 -0.003586 0.000220 0.000685 -0.002479 0.005885 4C 1dxz -0.002143 -0.001867 -0.000696 0.000991 -0.002640 -0.008883 4C 1dyz -0.001304 0.001053 0.000462 0.000897 -0.000188 0.007252 4C 1dx2y2 0.000719 -0.001720 -0.001799 0.001037 -0.003998 0.004969 4C 1dxy 0.001680 -0.000596 0.000439 0.002400 -0.006538 0.001678 4C 2dz2 -0.021364 -0.002289 0.005589 0.004292 -0.016890 -0.009410 4C 2dxz 0.041318 -0.008801 0.041030 0.033836 0.006990 0.068859 4C 2dyz 0.024198 -0.018529 -0.007710 0.021925 -0.007914 -0.000328 4C 2dx2y2 0.011460 0.068319 -0.029012 -0.032126 -0.013232 -0.021102 4C 2dxy 0.048568 0.025399 -0.030618 -0.014447 -0.003615 0.040044 4C 1f0 -0.000829 -0.000847 0.000698 -0.002215 0.000857 -0.000671 4C 1f+1 -0.002862 -0.007032 0.004059 0.001716 0.000199 0.003556 4C 1f-1 -0.002130 -0.000914 0.000189 -0.000933 -0.000979 -0.002551 4C 1f+2 -0.000799 0.002914 -0.003770 0.001038 -0.001624 -0.002324 4C 1f-2 -0.000358 0.002377 0.004931 0.003582 0.002259 0.002548 4C 1f+3 -0.005398 0.000221 -0.000452 0.001596 -0.000333 -0.000718 4C 1f-3 -0.004845 -0.003356 0.005821 0.001492 0.000535 -0.001757 5C 1s 0.002016 -0.012583 0.004150 -0.004541 -0.000479 -0.004019 5C 2s 0.004293 -0.026576 0.009004 -0.010087 -0.000672 -0.009271 5C 3s -0.025632 -0.040431 0.035625 0.006734 -0.023646 0.043917 5C 4s 0.095512 0.754788 -0.412019 0.101575 0.150257 -0.174286 5C 5s -0.054598 0.036480 -0.329300 0.155224 -0.404543 0.176146 5C 1pz 0.012767 0.000327 0.023682 -0.009833 -0.031784 -0.029722 5C 1px 0.047328 0.004892 -0.003826 -0.021219 0.050809 -0.051453 5C 1py 0.037776 -0.032121 0.054431 0.006594 0.007803 0.005825 5C 2pz -0.016366 0.073879 -0.032596 0.074645 -0.046599 0.026104 5C 2px 0.251901 -0.002934 0.027418 -0.023674 0.090313 -0.346341 5C 2py 0.100631 -0.204921 0.177218 -0.023968 -0.082507 -0.064694 5C 3pz -0.083964 0.400382 -0.677404 -0.086437 -0.038150 0.523234 5C 3px 0.972730 -0.258984 -0.589584 0.562979 0.904931 -1.981851 5C 3py 0.099443 -0.485585 0.256821 -0.355705 0.328829 0.115390 5C 1dz2 0.005241 -0.004415 -0.000499 0.001554 -0.002590 -0.002290 5C 1dxz -0.001385 -0.000803 -0.003395 0.000852 -0.000551 0.005248 5C 1dyz -0.001741 0.004664 -0.003196 -0.000113 0.004056 0.005732 5C 1dx2y2 0.001841 -0.001673 -0.001645 0.002273 -0.004959 0.001860 5C 1dxy 0.001253 -0.001152 -0.000408 -0.001155 0.002827 -0.005465 5C 2dz2 -0.028856 -0.000436 0.011657 -0.007674 -0.009617 0.038484 5C 2dxz 0.020478 -0.014362 0.047448 -0.017157 -0.019029 -0.026372 5C 2dyz 0.001603 -0.018148 0.032720 -0.007578 0.016733 -0.002188 5C 2dx2y2 0.037358 0.055943 -0.014911 0.028215 0.011791 -0.048771 5C 2dxy -0.051769 0.041703 -0.021697 0.021969 0.008084 0.076474 5C 1f0 0.001991 -0.001444 0.001186 -0.000557 0.001929 -0.001634 5C 1f+1 -0.002229 -0.006909 -0.000463 0.001854 -0.000572 0.004145 5C 1f-1 0.001773 -0.003818 0.000677 -0.001739 -0.000989 -0.003212 5C 1f+2 -0.001069 -0.000885 0.002818 -0.002876 -0.002997 -0.003192 5C 1f-2 -0.001308 0.005211 -0.006524 0.002230 -0.000210 0.003314 5C 1f+3 -0.006203 -0.004108 0.005263 -0.000795 -0.001258 0.002433 5C 1f-3 -0.001620 0.003567 -0.002275 -0.000041 -0.002684 -0.003095 6C 1s -0.001952 -0.012587 0.004128 0.004543 0.000482 -0.004010 6C 2s -0.004147 -0.026584 0.008954 0.010094 0.000678 -0.009251 6C 3s 0.025324 -0.040396 0.035754 -0.006717 0.023418 0.043909 6C 4s -0.095735 0.754795 -0.411953 -0.101824 -0.148632 -0.174480 6C 5s 0.052971 0.036382 -0.328075 -0.157566 0.405226 0.175859 6C 1pz 0.012839 -0.000329 -0.023795 -0.009959 -0.031746 0.029674 6C 1px 0.047326 -0.004914 0.004094 -0.021273 0.050657 0.051545 6C 1py 0.037556 0.032110 -0.054414 0.006492 0.008025 -0.005769 6C 2pz -0.016481 -0.073885 0.032160 0.074692 -0.046501 -0.025976 6C 2px 0.252223 0.002950 -0.027056 -0.024168 0.089476 0.346420 6C 2py 0.100345 0.204891 -0.177380 -0.024406 -0.082115 0.064530 6C 3pz -0.080674 -0.400726 0.676553 -0.084575 -0.039260 -0.523240 6C 3px 0.971401 0.259535 0.591123 0.562801 0.897666 1.981687 6C 3py 0.096081 0.485672 -0.253705 -0.355777 0.329901 -0.115584 6C 1dz2 -0.005280 -0.004412 -0.000480 -0.001552 0.002598 -0.002285 6C 1dxz 0.001363 -0.000805 -0.003385 -0.000864 0.000551 0.005248 6C 1dyz 0.001669 0.004663 -0.003205 0.000105 -0.004063 0.005718 6C 1dx2y2 -0.001785 -0.001674 -0.001623 -0.002278 0.004957 0.001866 6C 1dxy -0.001272 -0.001150 -0.000423 0.001164 -0.002815 -0.005466 6C 2dz2 0.028870 -0.000423 0.011654 0.007676 0.009449 0.038505 6C 2dxz -0.020587 -0.014336 0.047432 0.017268 0.018975 -0.026358 6C 2dyz -0.001853 -0.018142 0.032674 0.007680 -0.016841 -0.002230 6C 2dx2y2 -0.037396 0.055911 -0.014838 -0.028209 -0.011594 -0.048846 6C 2dxy 0.051813 0.041685 -0.021673 -0.022154 -0.008203 0.076399 6C 1f0 0.001991 0.001444 -0.001177 -0.000565 0.001928 0.001637 6C 1f+1 -0.002229 0.006904 0.000455 0.001865 -0.000564 -0.004145 6C 1f-1 0.001786 0.003818 -0.000675 -0.001745 -0.000996 0.003207 6C 1f+2 -0.001060 0.000886 -0.002817 -0.002887 -0.002994 0.003179 6C 1f-2 -0.001336 -0.005208 0.006519 0.002249 -0.000221 -0.003317 6C 1f+3 -0.006190 0.004105 -0.005264 -0.000805 -0.001230 -0.002439 6C 1f-3 -0.001604 -0.003564 0.002263 -0.000042 -0.002698 0.003086 7C 1s -0.001874 -0.007950 0.004171 -0.002496 -0.001654 0.009336 7C 2s -0.003756 -0.016502 0.008785 -0.005354 -0.004151 0.021230 7C 3s 0.011887 -0.047424 0.040766 -0.017507 0.026266 -0.014851 7C 4s -0.011239 0.657713 -0.446575 0.188470 -0.127049 -0.278923 7C 5s -0.618623 -0.835716 -0.371778 -0.600564 0.924783 -1.184223 7C 1pz 0.000289 -0.015968 -0.011671 0.030628 -0.004911 0.060245 7C 1px 0.053688 -0.008773 -0.000172 -0.043667 0.042106 -0.014883 7C 1py -0.024830 -0.021876 0.060170 -0.005666 0.022677 0.013576 7C 2pz -0.079086 -0.114811 0.058249 -0.065386 -0.024410 0.255379 7C 2px 0.258759 -0.037052 0.031539 -0.061707 0.068377 -0.211918 7C 2py -0.019917 -0.162636 0.152713 -0.056067 0.084465 0.010527 7C 3pz -0.283691 -0.978867 0.257896 -0.045240 0.143814 1.113727 7C 3px 0.703532 -0.235007 1.047564 -0.994628 0.399994 -1.567305 7C 3py -0.058786 -0.595623 0.181317 -0.497545 0.096919 0.254136 7C 1dz2 -0.003229 -0.003588 0.000234 -0.000691 0.002468 0.005890 7C 1dxz 0.002174 -0.001867 -0.000684 -0.000993 0.002663 -0.008869 7C 1dyz 0.001252 0.001055 0.000467 -0.000901 0.000165 0.007252 7C 1dx2y2 -0.000779 -0.001715 -0.001787 -0.001032 0.003990 0.004971 7C 1dxy -0.001749 -0.000591 0.000467 -0.002390 0.006530 0.001691 7C 2dz2 0.021098 -0.002295 0.005639 -0.004176 0.016882 -0.009485 7C 2dxz -0.041123 -0.008808 0.041091 -0.033949 -0.007271 0.068794 7C 2dyz -0.024406 -0.018502 -0.007642 -0.021836 0.007991 -0.000382 7C 2dx2y2 -0.011503 0.068355 -0.029059 0.032137 0.013320 -0.020979 7C 2dxy -0.048461 0.025449 -0.030626 0.014287 0.003543 0.040093 7C 1f0 -0.000825 0.000850 -0.000686 -0.002211 0.000855 0.000672 7C 1f+1 -0.002871 0.007039 -0.004070 0.001722 0.000216 -0.003547 7C 1f-1 -0.002124 0.000917 -0.000191 -0.000937 -0.000984 0.002547 7C 1f+2 -0.000794 -0.002916 0.003763 0.001027 -0.001640 0.002323 7C 1f-2 -0.000388 -0.002378 -0.004931 0.003573 0.002288 -0.002537 7C 1f+3 -0.005416 -0.000223 0.000445 0.001591 -0.000333 0.000721 7C 1f-3 -0.004832 0.003366 -0.005828 0.001478 0.000552 0.001769 8C 1s -0.001449 0.001556 -0.003837 0.002110 -0.003712 -0.000938 8C 2s -0.002508 0.004803 -0.008445 0.003280 -0.009099 -0.001813 8C 3s -0.019762 -0.042165 0.016973 0.059516 0.036606 -0.009539 8C 4s 0.121110 0.165235 0.053551 -0.351155 -0.039584 0.087632 8C 5s -0.270896 -0.846257 0.464309 1.192622 1.173547 0.323493 8C 1pz 0.009026 0.055235 0.024607 -0.028207 -0.002423 0.022326 8C 1px -0.026340 0.002370 0.024487 0.027057 0.004452 0.000070 8C 1py -0.011051 0.003396 0.032086 0.011396 0.025232 -0.032690 8C 2pz -0.016643 0.051929 0.026109 0.034004 0.020106 -0.015643 8C 2px 0.030203 -0.003474 -0.061715 -0.116578 0.002436 -0.020640 8C 2py 0.050513 0.006559 0.003222 -0.074751 -0.004841 -0.008455 8C 3pz -0.144164 -0.958946 0.353307 0.573311 0.826508 0.547334 8C 3px 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0.017229 0.040894 -0.019458 4C 3s -0.046635 0.001332 -0.071335 -0.006457 -0.056404 0.074779 4C 4s 0.371865 -0.124416 0.636740 -0.280810 -0.351085 -0.219604 4C 5s -0.454445 1.205274 -1.312930 1.365195 0.868947 2.962791 4C 1pz 0.072811 -0.021872 -0.013105 -0.055409 0.030875 0.038010 4C 1px 0.050572 0.044047 -0.038111 -0.041529 0.003495 0.000122 4C 1py -0.026742 0.023488 0.060969 0.065354 -0.012327 0.013950 4C 2pz 0.074347 -0.034383 0.021070 -0.186399 -0.015434 0.164796 4C 2px 0.311606 0.017581 -0.163808 -0.151331 -0.118188 -0.045478 4C 2py -0.075482 -0.012620 0.127280 0.263377 -0.140308 0.031206 4C 3pz -0.289394 -0.383129 0.909610 -0.690943 -0.725825 0.886689 4C 3px 1.321476 -1.658127 -1.050057 0.085024 -2.099988 -0.449265 4C 3py 1.189691 -0.819228 -0.663459 -1.904800 -1.025285 0.717697 4C 1dz2 0.003129 0.001876 -0.002816 -0.005767 0.001347 -0.003132 4C 1dxz -0.007133 -0.003305 -0.004060 -0.000729 -0.000572 0.012438 4C 1dyz -0.001956 0.000962 0.002272 0.003846 0.007950 -0.010373 4C 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9C 2s 0.006425 0.009877 -0.002442 0.008462 -0.020863 0.019194 9C 3s 0.030570 -0.015723 -0.002140 0.011261 0.033570 -0.030580 9C 4s -0.313797 -0.050495 0.042183 -0.237014 0.177941 -0.159103 9C 5s 0.537687 2.062890 -0.145527 3.440086 -3.300900 -0.886288 9C 1pz -0.026184 0.016885 -0.007598 0.022776 -0.069905 0.025075 9C 1px 0.010735 -0.030696 0.008372 0.016870 -0.012874 -0.014843 9C 1py -0.009284 0.005738 0.001864 -0.005766 -0.052852 0.015438 9C 2pz 0.038547 -0.088551 0.062675 -0.028825 -0.000771 0.010459 9C 2px 0.004887 0.108393 0.006977 -0.026989 -0.069810 0.027869 9C 2py 0.055663 0.079030 -0.057652 0.042368 -0.085592 0.015646 9C 3pz -0.504616 -1.111574 0.528135 -0.751815 1.464770 -0.786115 9C 3px 0.174428 1.752841 -1.628666 -0.561106 -1.906429 0.247788 9C 3py -0.429994 0.212546 -0.952487 0.106051 -0.255535 0.104834 9C 1dz2 -0.009467 -0.000303 0.000094 -0.004198 0.000718 -0.000500 9C 1dxz 0.006253 -0.001865 0.000494 0.002350 -0.000746 -0.007522 9C 1dyz -0.007079 0.001457 -0.004410 0.002224 -0.003949 -0.002078 9C 1dx2y2 -0.002429 0.003327 -0.003322 -0.003418 -0.003073 0.005324 9C 1dxy 0.003476 0.005433 -0.004634 -0.001093 -0.006539 -0.002407 9C 2dz2 -0.008858 -0.022603 0.006018 -0.003650 -0.008656 0.027259 9C 2dxz 0.002283 0.068283 -0.054317 -0.020237 -0.071854 0.034897 9C 2dyz -0.035789 -0.025529 0.018192 -0.005617 -0.042215 0.019560 9C 2dx2y2 0.027648 -0.034959 0.044892 -0.067220 0.055380 -0.022448 9C 2dxy 0.008142 -0.005304 -0.008748 0.021502 -0.013496 -0.018041 9C 1f0 0.001912 0.000550 -0.002144 0.004645 -0.000659 -0.000218 9C 1f+1 0.000117 0.003307 -0.001983 0.000860 -0.000490 -0.000039 9C 1f-1 0.002897 -0.000452 0.001075 0.000091 0.004225 -0.003111 9C 1f+2 -0.001362 0.000273 -0.000299 -0.001009 -0.000865 0.002114 9C 1f-2 -0.000604 -0.002147 0.001784 0.001347 0.002556 -0.001268 9C 1f+3 0.000166 -0.003175 0.001522 0.002492 0.002449 -0.002385 9C 1f-3 -0.002250 0.004389 -0.002391 -0.001179 -0.001385 -0.001325 10H 1s -0.018537 -0.019579 -0.005308 0.009940 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-0.251490 -1.227663 1.347201 -0.448251 2C 3py 0.202592 -0.087811 -0.908710 -1.092467 1.333330 -0.713673 2C 1dz2 0.007197 0.000614 -0.001739 0.002220 0.000490 -0.002697 2C 1dxz -0.012549 -0.002257 0.000035 -0.001056 -0.001481 -0.001580 2C 1dyz -0.000953 -0.000437 -0.001126 -0.002091 0.000531 -0.001376 2C 1dx2y2 -0.000620 -0.001711 -0.001391 0.000643 0.001577 -0.003232 2C 1dxy -0.006858 -0.001596 -0.001019 -0.001817 0.000794 -0.001764 2C 2dz2 -0.020739 -0.012710 -0.108994 -0.070359 0.054544 -0.093277 2C 2dxz -0.012917 -0.035106 -0.045164 -0.025101 0.028151 -0.043348 2C 2dyz -0.049668 -0.041049 -0.124188 -0.140646 0.106672 -0.097476 2C 2dx2y2 0.025513 -0.013578 0.013025 0.104633 -0.037152 -0.021938 2C 2dxy -0.025268 -0.049075 -0.002990 -0.056223 0.038090 -0.032116 2C 1f0 0.000221 0.001020 -0.005698 -0.001443 0.002862 -0.004231 2C 1f+1 -0.004809 -0.005673 -0.004564 -0.009859 0.006654 -0.006320 2C 1f-1 -0.004529 -0.003307 -0.013449 -0.017031 0.013863 -0.011683 2C 1f+2 0.003171 0.003598 0.010543 0.016854 -0.015085 0.012027 2C 1f-2 -0.000934 -0.002831 -0.004589 -0.005721 0.005910 -0.005079 2C 1f+3 0.001630 -0.000067 -0.003091 0.001335 0.001078 -0.002042 2C 1f-3 -0.001270 -0.000086 -0.000209 0.002317 -0.003971 0.001081 3C 1s -0.000157 -0.000238 -0.006667 -0.010394 -0.001182 0.007493 3C 2s -0.001572 -0.002431 -0.017903 -0.020041 0.001145 0.018274 3C 3s 0.024782 0.090284 0.170902 -0.094250 -0.184942 -0.134104 3C 4s -0.197734 -0.591052 -1.056864 1.259328 1.518445 0.726736 3C 5s 1.901489 2.003831 4.164369 -4.945781 -6.294256 -3.501538 3C 1pz 0.006219 0.041520 0.083924 0.012057 -0.061520 -0.085395 3C 1px 0.034682 0.021931 0.060126 -0.006711 -0.063471 -0.072865 3C 1py -0.013630 -0.029529 -0.104784 0.005259 0.081234 0.115960 3C 2pz 0.016971 -0.018220 0.029501 0.100714 0.035420 -0.026742 3C 2px -0.023217 0.150046 -0.033538 0.082844 -0.106037 -0.122041 3C 2py -0.042325 0.120860 -0.027603 0.008267 -0.037413 0.048582 3C 3pz -0.129424 -0.411110 -0.987198 0.488763 0.732193 0.183297 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0.007074 0.009290 -0.004919 -0.012115 -0.009681 3C 1f-2 0.001592 0.008265 0.018691 -0.014087 -0.021964 -0.014902 3C 1f+3 -0.002891 -0.003924 -0.009426 0.000740 0.007394 0.009475 3C 1f-3 0.000606 0.000595 0.002362 -0.003713 -0.001611 0.001132 4C 1s 0.010988 0.000508 0.020062 0.033220 -0.021159 -0.001607 4C 2s 0.024852 0.001604 0.045582 0.074262 -0.045587 -0.003818 4C 3s -0.064543 -0.043807 -0.186314 -0.159943 0.066466 -0.057908 4C 4s -0.032801 0.306586 0.428290 -0.490930 0.526509 0.449810 4C 5s -0.344872 -0.449422 1.126282 1.466392 -2.360840 -0.098535 4C 1pz 0.020967 0.097914 0.067709 0.027868 -0.051514 0.144446 4C 1px -0.041305 -0.132650 0.099194 -0.039902 -0.031638 0.052907 4C 1py -0.010373 -0.030431 0.027431 0.065131 -0.070545 0.032222 4C 2pz -0.023260 0.223957 0.075227 -0.230113 0.063410 0.198624 4C 2px -0.113801 -0.354538 0.147443 -0.211898 0.112405 0.018137 4C 2py -0.024764 -0.126618 -0.061072 0.061714 0.006123 -0.165186 4C 3pz 1.284987 0.309188 0.080996 -1.091190 0.748377 1.040754 4C 3px -3.112413 1.311204 -0.786235 0.339443 -0.527870 -0.080058 4C 3py -0.652869 0.998097 0.314883 -1.467052 0.464107 1.561502 4C 1dz2 -0.007907 -0.002463 0.006545 -0.003272 -0.005078 0.006863 4C 1dxz 0.012247 0.011162 -0.006689 0.000625 0.000499 0.006773 4C 1dyz 0.004673 0.002707 0.007858 0.005658 -0.001636 0.001104 4C 1dx2y2 0.005188 0.000186 0.004689 0.004772 0.005677 -0.006822 4C 1dxy 0.013882 0.006154 0.001920 0.005443 0.005617 -0.003810 4C 2dz2 0.013608 0.069421 0.091859 0.118131 -0.131147 0.151172 4C 2dxz -0.010262 -0.044571 -0.013655 -0.003182 0.007549 -0.002174 4C 2dyz 0.052707 0.032662 0.138028 0.170574 -0.114135 0.086525 4C 2dx2y2 -0.004882 0.020589 0.043634 -0.090280 0.044513 -0.007508 4C 2dxy 0.025280 -0.025646 0.044543 0.026778 0.018948 0.005090 4C 1f0 0.002358 -0.003746 -0.003075 -0.004012 0.001440 0.001538 4C 1f+1 -0.006250 0.000073 -0.011779 -0.002514 -0.000527 -0.004119 4C 1f-1 -0.003150 -0.000076 -0.010331 -0.012953 0.007910 -0.007045 4C 1f+2 -0.002874 0.009266 0.010468 0.004470 -0.004477 0.006622 4C 1f-2 -0.004196 -0.000518 -0.002225 -0.007805 0.006276 -0.002094 4C 1f+3 -0.005296 0.004610 -0.002667 0.001388 -0.001621 -0.000426 4C 1f-3 -0.004476 0.005250 -0.006530 0.001160 -0.004180 0.001695 5C 1s 0.006019 0.009139 0.030587 -0.007525 -0.016260 -0.016017 5C 2s 0.013627 0.020976 0.069174 -0.016008 -0.035810 -0.035387 5C 3s -0.038177 -0.084409 -0.213969 -0.009001 0.118487 0.132351 5C 4s 0.010889 0.148414 0.097665 0.498260 -0.052422 -0.174330 5C 5s -0.596463 0.487265 1.104432 0.640287 -1.552194 -2.360521 5C 1pz 0.014423 -0.044971 0.018517 0.056145 -0.031158 -0.134181 5C 1px -0.024079 0.101533 -0.001837 0.030182 -0.053307 -0.082537 5C 1py -0.007748 -0.032444 -0.069159 0.036340 0.087951 0.076755 5C 2pz 0.010382 -0.171085 -0.116032 0.267842 0.045768 -0.224274 5C 2px -0.040756 0.123254 -0.130852 0.211722 0.128469 0.022995 5C 2py 0.033613 -0.028490 -0.034081 0.049168 0.045344 -0.115753 5C 3pz 0.979936 0.208599 -0.417876 -0.150738 0.357676 0.373073 5C 3px -2.243333 -0.921553 0.146399 -0.064066 -0.279478 -0.103557 5C 3py -0.930263 0.445887 1.041472 -1.186735 -0.664556 0.997399 5C 1dz2 -0.004887 0.000233 -0.007335 0.001318 -0.000591 -0.003930 5C 1dxz 0.006973 -0.006591 -0.002846 0.000009 0.001578 -0.005045 5C 1dyz 0.003184 -0.004914 -0.010050 -0.006389 0.004359 0.006577 5C 1dx2y2 0.007512 -0.004932 0.005711 -0.000682 0.005016 0.005177 5C 1dxy -0.010743 0.003616 -0.002449 -0.000093 -0.000805 0.003301 5C 2dz2 -0.017525 -0.007814 -0.038370 -0.017466 -0.017371 -0.028462 5C 2dxz 0.003274 0.023232 0.028752 -0.002213 -0.042811 -0.021997 5C 2dyz -0.012237 -0.072262 -0.186026 0.033305 0.185300 0.195205 5C 2dx2y2 0.012031 -0.051558 -0.068393 0.128898 0.116573 0.045921 5C 2dxy -0.016553 -0.052858 -0.062657 0.029150 0.051594 0.042583 5C 1f0 0.004002 0.004094 0.002495 -0.004004 -0.003356 -0.004232 5C 1f+1 -0.003558 -0.002646 -0.004054 -0.006261 -0.000660 0.004430 5C 1f-1 -0.000865 0.003044 0.005582 -0.005029 -0.004033 0.001543 5C 1f+2 -0.003838 0.000062 0.008064 0.000370 -0.006425 -0.008270 5C 1f-2 0.000053 0.004821 0.014760 -0.003661 -0.013353 -0.011586 5C 1f+3 -0.006292 -0.006148 -0.009101 -0.004136 0.004583 0.006587 5C 1f-3 -0.004449 -0.000180 0.004630 0.005052 -0.002422 -0.002612 6C 1s -0.005949 0.009134 0.030601 -0.007716 0.016150 -0.015961 6C 2s -0.013479 0.020967 0.069207 -0.016424 0.035573 -0.035264 6C 3s 0.038433 -0.084457 -0.214027 -0.008061 -0.118234 0.132091 6C 4s -0.015247 0.148944 0.097355 0.500451 0.056493 -0.175212 6C 5s 0.581116 0.485773 1.106739 0.620335 1.554222 -2.352667 6C 1pz 0.016700 0.044974 -0.018474 -0.056200 -0.031266 0.134012 6C 1px -0.028853 -0.101463 0.001775 -0.029699 -0.053383 0.082255 6C 1py -0.010270 0.032509 0.069128 -0.036897 0.087513 -0.076543 6C 2pz 0.016130 0.171062 0.116101 -0.268917 0.044188 0.224363 6C 2px -0.055411 -0.122857 0.130587 -0.212475 0.126313 -0.023648 6C 2py 0.028373 0.028661 0.034017 -0.049459 0.045398 0.115453 6C 3pz 0.979818 -0.208963 0.419615 0.146130 0.358268 -0.372098 6C 3px -2.202025 0.920306 -0.147352 0.068214 -0.277805 0.104954 6C 3py -0.937184 -0.445960 -1.043320 1.196103 -0.658972 -0.996304 6C 1dz2 0.004955 0.000233 -0.007336 0.001310 0.000590 -0.003899 6C 1dxz -0.007223 -0.006593 -0.002859 0.000048 -0.001590 -0.005018 6C 1dyz -0.003400 -0.004917 -0.010061 -0.006334 -0.004403 0.006565 6C 1dx2y2 -0.007548 -0.004929 0.005710 -0.000638 -0.005014 0.005156 6C 1dxy 0.011085 0.003618 -0.002437 -0.000129 0.000813 0.003296 6C 2dz2 0.016825 -0.007809 -0.038411 -0.017462 0.017118 -0.028649 6C 2dxz -0.002210 0.023184 0.028799 -0.002493 0.042805 -0.021881 6C 2dyz 0.013731 -0.072360 -0.186044 0.034763 -0.184445 0.194942 6C 2dx2y2 -0.010000 -0.051677 -0.068348 0.129715 -0.115231 0.045703 6C 2dxy 0.015694 -0.052862 -0.062691 0.029605 -0.051271 0.042179 6C 1f0 0.003887 -0.004091 -0.002494 0.004029 -0.003311 0.004213 6C 1f+1 -0.003385 0.002644 0.004060 0.006272 -0.000615 -0.004415 6C 1f-1 -0.000899 -0.003045 -0.005584 0.005069 -0.003998 -0.001558 6C 1f+2 -0.003694 -0.000067 -0.008073 -0.000322 -0.006406 0.008256 6C 1f-2 0.000263 -0.004835 -0.014758 0.003757 -0.013287 0.011581 6C 1f+3 -0.006071 0.006143 0.009102 0.004109 0.004606 -0.006573 6C 1f-3 -0.004435 0.000178 -0.004632 -0.005028 -0.002464 0.002621 7C 1s -0.010972 0.000520 0.020104 0.033003 0.021433 -0.001655 7C 2s -0.024831 0.001629 0.045677 0.073795 0.046195 -0.003926 7C 3s 0.064666 -0.043687 -0.186466 -0.159339 -0.067897 -0.056763 7C 4s 0.031144 0.305280 0.427458 -0.484944 -0.529725 0.444882 7C 5s 0.339634 -0.452588 1.125407 1.441057 2.370749 -0.117185 7C 1pz 0.022472 -0.097778 -0.067688 -0.027478 -0.052146 -0.142788 7C 1px -0.043546 0.132500 -0.099120 0.040076 -0.031536 -0.052427 7C 1py -0.010312 0.030427 -0.027359 -0.064655 -0.071179 -0.031200 7C 2pz -0.019339 -0.223496 -0.074991 0.229369 0.064774 -0.197114 7C 2px -0.123513 0.354298 -0.147573 0.210869 0.113841 -0.018037 7C 2py -0.026927 0.126760 0.061381 -0.062097 0.006051 0.165652 7C 3pz 1.284973 -0.311917 -0.079766 1.082011 0.752507 -1.048455 7C 3px -3.119806 -1.309665 0.784328 -0.332335 -0.531199 0.078791 7C 3py -0.650610 -0.999041 -0.315388 1.463517 0.470382 -1.564155 7C 1dz2 0.007924 -0.002462 0.006542 -0.003318 0.005070 0.006787 7C 1dxz -0.012379 0.011157 -0.006696 0.000623 -0.000473 0.006712 7C 1dyz -0.004714 0.002703 0.007865 0.005654 0.001684 0.001052 7C 1dx2y2 -0.005101 0.000185 0.004709 0.004809 -0.005666 -0.006740 7C 1dxy -0.013960 0.006147 0.001935 0.005486 -0.005596 -0.003771 7C 2dz2 -0.015351 0.069466 0.091901 0.117078 0.132612 0.149844 7C 2dxz 0.011601 -0.044605 -0.013584 -0.003066 -0.007558 -0.002498 7C 2dyz -0.053241 0.032628 0.138111 0.169460 0.115694 0.085111 7C 2dx2y2 0.006158 0.020496 0.043606 -0.089808 -0.045268 -0.007077 7C 2dxy -0.024214 -0.025765 0.044607 0.026883 -0.018649 0.004919 7C 1f0 0.002343 0.003737 0.003076 0.004000 0.001464 -0.001570 7C 1f+1 -0.006185 -0.000088 0.011775 0.002532 -0.000494 0.004052 7C 1f-1 -0.003117 0.000069 0.010339 0.012881 0.008037 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35O 3s -0.056916 0.013666 -0.002389 0.020846 -0.008322 -0.039217 35O 4s 0.080748 0.245575 -0.072778 0.062866 0.113019 -0.000650 35O 5s -1.009791 -0.460395 -0.354637 0.264882 -0.070709 -0.517086 35O 1pz -0.081499 -0.006425 0.015511 0.027051 -0.014561 0.042698 35O 1px -0.064308 0.018286 0.019362 0.072316 0.000358 -0.044910 35O 1py -0.069198 0.013457 0.027927 0.017375 -0.034412 -0.022575 35O 2pz -0.058401 0.012769 0.000218 0.046360 -0.000289 0.049518 35O 2px -0.054645 0.050324 -0.001545 0.100611 0.037504 -0.023699 35O 2py -0.048637 0.031764 0.004695 0.046419 -0.004628 -0.045633 35O 3pz -0.483925 -0.216385 0.265133 -0.108467 -0.171074 0.136134 35O 3px -0.404398 0.000290 -0.250569 0.247509 0.043501 -0.285032 35O 3py -0.494706 -0.077756 0.083288 0.016705 -0.148245 0.152707 35O 1dz2 0.000052 -0.000049 -0.000273 0.001417 0.000678 -0.001077 35O 1dxz 0.000266 -0.004118 -0.000992 -0.000461 -0.001513 -0.002445 35O 1dyz -0.000565 -0.003192 0.001563 -0.000129 -0.001481 -0.000508 35O 1dx2y2 0.000242 -0.001850 0.001024 -0.000120 0.000266 0.001691 35O 1dxy 0.000962 -0.003089 0.002745 -0.004419 -0.002029 0.001367 35O 2dz2 0.014458 -0.001920 0.002705 -0.007420 -0.002875 0.001846 35O 2dxz 0.006054 -0.012499 0.003772 -0.002392 0.004271 -0.003199 35O 2dyz 0.011415 -0.010245 -0.008621 -0.006252 -0.003777 -0.012384 35O 2dx2y2 -0.007005 0.001664 -0.006765 -0.007409 0.003764 0.007379 35O 2dxy -0.001478 -0.004649 -0.008469 -0.005897 0.004964 0.004571 35O 1f0 -0.000469 0.000389 0.000267 -0.000009 -0.000192 0.000447 35O 1f+1 0.000155 -0.000607 0.000956 -0.000138 -0.000774 0.000085 35O 1f-1 -0.000118 -0.000523 0.000945 -0.000335 -0.000798 0.000176 35O 1f+2 0.000711 0.000471 -0.000735 -0.000227 0.000551 -0.000013 35O 1f-2 -0.000116 -0.000865 0.000013 0.000013 -0.000888 -0.000832 35O 1f+3 -0.000118 -0.000794 0.000234 0.000674 -0.000700 -0.000753 35O 1f-3 0.000040 -0.000066 0.000978 0.000311 -0.000286 0.000226 168 169 170 171 172 173 0.41490 0.42593 0.42754 0.43111 0.43330 0.44989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000425 0.001187 0.000532 0.000057 0.000121 -0.003513 0Cr 2s -0.001830 -0.004327 -0.002508 0.001733 -0.000238 0.005262 0Cr 3s 0.002674 0.008870 0.002908 0.003913 0.001087 -0.040093 0Cr 4s 0.010060 0.018140 0.010500 -0.021650 -0.015037 0.017958 0Cr 5s -0.036851 -0.034325 -0.136781 0.097052 0.257111 -0.966260 0Cr 6s -0.117557 -0.105206 0.046183 0.019650 0.023210 0.707511 0Cr 1pz -0.008945 -0.003733 -0.002581 0.021574 0.002465 0.000505 0Cr 1px 0.001019 -0.006439 -0.006274 0.007477 -0.014248 0.010367 0Cr 1py -0.021951 0.012792 -0.005400 -0.007936 -0.006619 0.016957 0Cr 2pz 0.026482 0.010968 0.007417 -0.068739 -0.006054 -0.001371 0Cr 2px -0.003290 0.019639 0.017805 -0.023143 0.041043 -0.029482 0Cr 2py 0.064127 -0.043927 0.016320 0.020707 0.017613 -0.047137 0Cr 3pz 0.011860 0.009512 0.002094 0.022042 -0.028786 -0.003938 0Cr 3px 0.002881 0.002684 0.017551 0.002621 0.030455 -0.040462 0Cr 3py 0.035475 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1Cr 1dz2 -0.021726 -0.027598 -0.007007 0.050722 -0.015255 0.036813 1Cr 1dxz 0.032720 0.045042 0.023240 -0.076496 0.006537 -0.007143 1Cr 1dyz 0.012236 0.042139 -0.037185 -0.012491 0.014855 -0.017786 1Cr 1dx2y2 0.011440 0.047885 0.005279 -0.007466 -0.011235 0.060348 1Cr 1dxy -0.006350 -0.096592 0.007898 -0.043060 0.010536 -0.025112 1Cr 2dz2 -0.016392 -0.015757 0.006664 0.030119 -0.024908 0.041469 1Cr 2dxz 0.017530 0.027963 0.020705 -0.038092 0.017687 0.002665 1Cr 2dyz -0.004699 0.016288 0.006862 -0.012854 0.011015 -0.013954 1Cr 2dx2y2 0.004756 0.021201 0.001451 0.000407 -0.014356 0.050815 1Cr 2dxy -0.015359 -0.058667 0.027095 -0.029233 -0.004247 -0.035011 1Cr 3dz2 0.035147 -0.049782 -0.036069 0.030160 0.220482 -0.172327 1Cr 3dxz 0.005190 -0.094834 -0.043983 -0.083942 -0.067997 -0.113031 1Cr 3dyz 0.139961 0.070197 -0.191395 0.057982 -0.058710 0.062293 1Cr 3dx2y2 0.030150 0.170226 -0.032116 -0.026631 -0.145491 -0.043449 1Cr 3dxy 0.144901 0.003242 -0.240018 0.001446 0.030935 0.198108 1Cr 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-0.013826 0.023891 -0.017478 0.015919 0.014675 2C 2s 0.000934 -0.029434 0.050256 -0.037022 0.032614 0.031913 2C 3s -0.171162 0.003401 0.029885 0.009273 0.100892 0.014469 2C 4s 1.490200 0.663054 -1.488765 0.878904 -1.689217 -0.968792 2C 5s -6.975034 -5.424412 10.209124 -7.907510 8.686755 3.052125 2C 1pz -0.096092 0.042867 -0.083543 0.077976 -0.011673 -0.028708 2C 1px -0.043965 0.003281 -0.011052 0.008181 0.020958 0.009311 2C 1py -0.087112 0.040325 -0.063067 0.052765 -0.006409 -0.015179 2C 2pz 0.035844 -0.073296 -0.047358 0.031742 -0.155257 -0.008512 2C 2px -0.081970 0.009617 -0.006976 -0.037577 0.091805 0.139609 2C 2py -0.073477 0.108392 -0.098914 -0.010937 -0.033276 -0.078763 2C 3pz 0.219446 -1.001687 1.108449 -0.699486 0.291632 0.168177 2C 3px 1.184414 -0.003343 -0.322569 0.227689 -0.485146 -0.819930 2C 3py 1.400423 -0.101118 0.066661 -0.267216 0.051262 -0.496079 2C 1dz2 0.001470 -0.000583 0.001888 -0.003251 0.001319 -0.000912 2C 1dxz 0.002489 0.000667 0.001461 -0.002398 0.000489 0.002548 2C 1dyz 0.002153 -0.002753 0.004857 -0.006148 -0.000906 0.001210 2C 1dx2y2 0.000598 0.002590 -0.006171 0.004434 -0.001361 0.000433 2C 1dxy 0.002801 0.000698 -0.000363 -0.000653 -0.003097 0.000219 2C 2dz2 0.117132 -0.020610 0.054111 -0.073026 0.036212 -0.012543 2C 2dxz 0.027137 0.005187 0.002772 -0.027044 -0.013446 0.022031 2C 2dyz 0.136414 -0.070529 0.104273 -0.109661 -0.025964 0.036467 2C 2dx2y2 -0.013993 0.064011 -0.072761 0.024545 0.033876 -0.031468 2C 2dxy 0.039677 -0.001343 -0.008262 -0.019175 -0.032670 0.050232 2C 1f0 0.004902 0.000003 -0.001707 0.000207 -0.002834 -0.001229 2C 1f+1 0.009387 0.001653 -0.004159 0.000710 -0.006714 -0.002644 2C 1f-1 0.016323 -0.004852 0.004955 -0.005780 -0.006276 0.002127 2C 1f+2 -0.017263 -0.004447 0.009228 -0.002851 0.012857 0.008216 2C 1f-2 0.006451 -0.000382 -0.000342 -0.001317 -0.004195 -0.000139 2C 1f+3 0.001069 0.000732 0.000007 -0.001268 -0.000090 -0.000699 2C 1f-3 -0.001903 -0.002286 0.007272 -0.007249 0.007203 0.005552 3C 1s 0.000089 0.018595 -0.009589 -0.005977 0.029260 0.007400 3C 2s -0.002740 0.040046 -0.021068 -0.013203 0.060926 0.016370 3C 3s 0.147425 -0.039008 0.030379 0.043949 0.097876 -0.018364 3C 4s -1.192684 -0.599942 0.277391 -0.087526 -2.227874 -0.363096 3C 5s 5.741865 6.449745 -1.671852 -0.646932 14.098379 0.568271 3C 1pz 0.046927 -0.084256 0.047367 0.041686 -0.053468 -0.031489 3C 1px 0.068376 -0.030040 0.022295 0.045993 0.016722 -0.026677 3C 1py -0.086968 0.062162 -0.041787 -0.059236 0.032330 0.015781 3C 2pz -0.059980 -0.107070 0.039163 0.025251 -0.155083 0.063175 3C 2px 0.149254 0.105263 -0.012167 0.128720 0.131306 -0.150393 3C 2py -0.065977 -0.108124 0.052312 -0.032753 0.026956 -0.107107 3C 3pz -0.462546 0.525496 -0.251524 0.041650 1.230192 -0.044140 3C 3px -1.288697 0.276073 0.106416 -0.739815 -0.398154 0.280521 3C 3py 1.141998 -0.328223 -0.273446 0.714265 -0.351839 0.032791 3C 1dz2 0.001700 0.001324 -0.000070 -0.001584 0.002595 0.002331 3C 1dxz -0.001315 0.003325 -0.000806 -0.002941 0.001455 -0.000928 3C 1dyz 0.001348 -0.006079 0.004401 0.001899 -0.001010 -0.002958 3C 1dx2y2 -0.000271 -0.004081 0.003113 0.000992 -0.003741 -0.003278 3C 1dxy 0.001048 -0.004918 0.002849 0.001719 -0.001201 0.001762 3C 2dz2 -0.000687 -0.001231 0.017841 -0.035711 0.004541 0.037743 3C 2dxz -0.050287 0.066329 -0.016557 -0.049083 -0.011292 0.019250 3C 2dyz 0.127028 -0.131943 0.080661 0.089788 -0.034612 -0.069928 3C 2dx2y2 0.051436 -0.048914 0.066495 0.002534 -0.045490 -0.117260 3C 2dxy 0.061399 -0.075092 0.039699 0.047577 -0.023884 0.037259 3C 1f0 0.004532 -0.003947 0.003671 0.003631 -0.002496 -0.002091 3C 1f+1 -0.003162 0.003350 -0.002066 -0.001616 0.001530 0.003218 3C 1f-1 0.004682 -0.003278 0.002227 0.001215 0.000508 -0.004677 3C 1f+2 0.009620 -0.001297 0.000997 0.004288 0.008400 0.000685 3C 1f-2 0.018120 0.000291 0.000149 0.004203 0.018793 0.001168 3C 1f+3 -0.005812 0.008714 -0.003939 -0.005236 0.002045 0.002985 3C 1f-3 0.001161 0.001442 0.000569 -0.000562 0.000766 0.001223 4C 1s -0.004079 -0.002808 0.005619 -0.023842 -0.010831 0.015487 4C 2s -0.009311 -0.005159 0.011211 -0.049617 -0.022657 0.031533 4C 3s 0.110380 -0.065249 0.072844 -0.102285 -0.035807 0.067904 4C 4s -0.515715 0.514390 -0.718519 1.681301 0.673641 -1.184499 4C 5s -0.747097 2.286838 -3.578172 1.167411 -2.841346 1.165406 4C 1pz -0.157758 0.063196 -0.127536 0.200128 -0.002270 -0.084886 4C 1px -0.049691 0.010256 -0.002413 0.018652 -0.006909 0.001702 4C 1py -0.078847 0.082291 -0.118824 0.103015 0.061013 -0.021473 4C 2pz -0.138916 0.071114 -0.118935 0.339062 -0.025508 -0.169944 4C 2px -0.057966 -0.006805 -0.076956 0.078453 -0.154802 -0.073243 4C 2py 0.019366 0.208519 -0.276169 0.201839 0.151303 -0.054468 4C 3pz 0.292254 -0.892529 0.967424 -1.719802 0.622464 -0.471320 4C 3px 0.199419 0.012101 0.001121 -0.153587 -0.035041 0.541477 4C 3py -0.233262 -1.011230 1.102336 -1.016506 -0.367511 -0.361508 4C 1dz2 -0.005797 0.006405 -0.006816 0.005022 -0.003905 -0.004542 4C 1dxz -0.007030 -0.001531 -0.000965 0.003222 -0.000473 -0.010631 4C 1dyz -0.003529 0.003611 -0.009964 0.010775 -0.002978 -0.007959 4C 1dx2y2 0.006691 -0.000727 0.004408 -0.003909 0.000128 -0.000837 4C 1dxy 0.002656 -0.001042 -0.001277 0.002400 -0.000534 -0.004510 4C 2dz2 -0.137619 -0.024065 0.044792 0.049021 0.065832 0.019487 4C 2dxz -0.039574 -0.001518 -0.040389 0.052974 -0.009602 0.028744 4C 2dyz -0.144170 0.092533 -0.072105 0.059635 0.104005 -0.002195 4C 2dx2y2 0.045008 -0.056150 -0.002527 -0.019089 -0.113259 0.060846 4C 2dxy -0.015124 0.028120 -0.057090 0.019817 -0.061124 -0.083451 4C 1f0 0.002095 -0.005469 0.007312 -0.005403 -0.002891 0.000521 4C 1f+1 0.006089 -0.005153 0.005849 -0.010450 -0.000664 0.010300 4C 1f-1 0.012526 -0.003508 0.005424 -0.008676 -0.002604 0.003590 4C 1f+2 -0.007948 0.003058 -0.004922 0.010979 0.000256 -0.000676 4C 1f-2 0.004009 -0.002028 -0.000332 -0.000235 -0.006151 -0.003428 4C 1f+3 0.002393 0.001401 0.000060 0.000176 0.001045 -0.000905 4C 1f-3 0.001847 -0.004482 0.008339 -0.009541 0.001770 0.008058 5C 1s 0.017010 0.021000 -0.017431 -0.001631 -0.013760 0.011801 5C 2s 0.037010 0.043246 -0.037026 -0.003117 -0.030174 0.023783 5C 3s -0.077892 0.153018 -0.063906 -0.031334 0.013600 0.056925 5C 4s -0.273097 -1.931132 1.206905 0.236352 0.583307 -0.883317 5C 5s 1.668667 -1.356779 0.368135 1.269591 -4.808461 0.782333 5C 1pz 0.053686 -0.146807 0.057792 0.114555 -0.017484 -0.035180 5C 1px 0.059880 -0.050745 0.045594 0.061343 0.017502 -0.120925 5C 1py -0.067155 0.185213 -0.159605 -0.068378 0.055151 0.040469 5C 2pz -0.013466 -0.258697 0.001972 0.177425 0.149864 -0.085895 5C 2px 0.023452 -0.116054 0.133911 0.103570 -0.229109 -0.088436 5C 2py 0.076208 0.344474 -0.309587 0.055500 0.082152 0.053310 5C 3pz -0.238214 1.151898 0.562965 -0.818959 0.968879 0.043532 5C 3px -0.204806 0.208371 0.184666 -0.155091 0.773622 0.194524 5C 3py -0.156966 -1.533130 0.199034 0.055363 -2.333747 0.367695 5C 1dz2 0.005376 0.004209 -0.000015 0.003752 0.004134 -0.008533 5C 1dxz 0.005175 -0.004068 0.002876 0.007517 -0.003766 0.004018 5C 1dyz -0.001959 0.007488 -0.003835 -0.002172 0.003271 0.010995 5C 1dx2y2 -0.006107 0.002334 -0.007494 -0.009413 0.000107 0.010593 5C 1dxy -0.002657 0.007814 -0.004834 -0.004571 0.006122 -0.007755 5C 2dz2 -0.006609 0.019551 -0.047050 0.061268 0.067399 0.036064 5C 2dxz 0.054931 -0.045453 0.067697 0.069061 -0.011178 -0.056198 5C 2dyz -0.113927 0.115411 -0.051366 -0.039126 -0.077183 0.046996 5C 2dx2y2 -0.084173 0.032738 -0.028709 0.002265 -0.120593 0.116390 5C 2dxy -0.077253 0.060318 -0.061365 -0.025803 0.088766 0.012558 5C 1f0 0.005512 0.001241 -0.000756 0.004271 -0.003660 0.004425 5C 1f+1 -0.000237 0.011991 -0.004059 -0.000981 0.005795 -0.000715 5C 1f-1 0.003206 -0.003237 0.005992 -0.001872 -0.004749 -0.001184 5C 1f+2 0.004564 -0.008002 0.001806 0.004220 0.001181 -0.003355 5C 1f-2 0.004772 -0.015257 0.004858 0.001420 0.006569 -0.006013 5C 1f+3 -0.003309 0.014607 -0.007795 -0.003327 0.003501 0.001516 5C 1f-3 -0.002203 -0.012076 0.004956 0.000892 -0.004198 -0.000742 6C 1s -0.017138 -0.020706 -0.017792 0.001425 -0.013740 0.011787 6C 2s -0.037291 -0.042622 -0.037765 0.002682 -0.030134 0.023756 6C 3s 0.078658 -0.151868 -0.066942 0.030445 0.013802 0.056962 6C 4s 0.273648 1.910181 1.242342 -0.221107 0.580964 -0.883027 6C 5s -1.680707 1.344055 0.404844 -1.271485 -4.814447 0.780625 6C 1pz 0.054476 -0.145846 -0.061460 0.113546 0.017595 0.035319 6C 1px 0.060418 -0.049966 -0.047226 0.060567 -0.017494 0.120821 6C 1py -0.067381 0.182403 0.163479 -0.066769 -0.055356 -0.040405 6C 2pz -0.011938 -0.258927 -0.008230 0.176207 -0.149415 0.086465 6C 2px 0.023018 -0.113210 -0.136957 0.102061 0.229189 0.088429 6C 2py 0.077619 0.338733 0.314776 0.057889 -0.082759 -0.052803 6C 3pz -0.241258 1.160867 -0.534724 -0.823663 -0.970478 -0.045805 6C 3px -0.204440 0.210110 -0.179080 -0.157665 -0.774468 -0.192292 6C 3py -0.165068 -1.525988 -0.225276 0.060437 2.336646 -0.368905 6C 1dz2 -0.005405 -0.004195 -0.000042 -0.003730 0.004137 -0.008533 6C 1dxz -0.005201 0.004020 0.003017 -0.007474 -0.003771 0.003999 6C 1dyz 0.001999 -0.007406 -0.003989 0.002107 0.003286 0.010986 6C 1dx2y2 0.006131 -0.002205 -0.007633 0.009317 0.000105 0.010587 6C 1dxy 0.002668 -0.007726 -0.005004 0.004525 0.006130 -0.007750 6C 2dz2 0.006332 -0.018583 -0.046747 -0.061551 0.067485 0.035735 6C 2dxz -0.055003 0.044347 0.069184 -0.068217 -0.011112 -0.056247 6C 2dyz 0.115189 -0.114748 -0.053928 0.038192 -0.077050 0.047093 6C 2dx2y2 0.084527 -0.032571 -0.029406 -0.002723 -0.120695 0.116013 6C 2dxy 0.077381 -0.059187 -0.062720 0.025190 0.088769 0.012488 6C 1f0 0.005540 0.001227 0.000730 0.004279 0.003648 -0.004420 6C 1f+1 -0.000258 0.011905 0.004277 -0.000930 -0.005818 0.000707 6C 1f-1 0.003184 -0.003127 -0.006030 -0.001911 0.004749 0.001167 6C 1f+2 0.004617 -0.007977 -0.001992 0.004182 -0.001171 0.003367 6C 1f-2 0.004843 -0.015184 -0.005145 0.001349 -0.006550 0.006018 6C 1f+3 -0.003341 0.014461 0.008080 -0.003233 -0.003520 -0.001523 6C 1f-3 -0.002199 -0.011976 -0.005169 0.000835 0.004218 0.000751 7C 1s 0.004101 0.002669 0.005420 0.023851 -0.010865 0.015544 7C 2s 0.009353 0.004875 0.010783 0.049635 -0.022731 0.031646 7C 3s -0.110636 0.064068 0.073381 0.102830 -0.035933 0.068434 7C 4s 0.516529 -0.500560 -0.712797 -1.684991 0.676037 -1.190227 7C 5s 0.741210 -2.230164 -3.612145 -1.212927 -2.833345 1.171126 7C 1pz -0.158466 0.061124 0.127164 0.201367 0.001834 0.085083 7C 1px -0.049992 0.010246 0.002508 0.018659 0.006881 -0.001450 7C 1py -0.078813 0.080161 0.119506 0.103896 -0.061339 0.021725 7C 2pz -0.140010 0.069163 0.117315 0.340528 0.024818 0.170492 7C 2px -0.057891 -0.007867 0.076472 0.079483 0.154666 0.073702 7C 2py 0.021057 0.203332 0.278026 0.203652 -0.151962 0.054988 7C 3pz 0.282744 -0.876786 -0.968286 -1.730308 -0.620114 0.466910 7C 3px 0.198683 0.012589 -0.000134 -0.152607 0.034255 -0.543700 7C 3py -0.246519 -0.990644 -1.110544 -1.023595 0.369492 0.357392 7C 1dz2 0.005822 -0.006294 -0.006895 -0.005085 -0.003881 -0.004530 7C 1dxz 0.007074 0.001540 -0.000931 -0.003238 -0.000448 -0.010573 7C 1dyz 0.003514 -0.003444 -0.009934 -0.010841 -0.002956 -0.007968 7C 1dx2y2 -0.006731 0.000658 0.004401 0.003958 0.000098 -0.000871 7C 1dxy -0.002685 0.001068 -0.001231 -0.002403 -0.000546 -0.004527 7C 2dz2 0.138805 0.023193 0.045482 -0.048585 0.065929 0.019222 7C 2dxz 0.039447 0.002134 -0.040017 -0.053359 -0.009556 0.028567 7C 2dyz 0.144582 -0.091202 -0.073483 -0.060160 0.104064 -0.002612 7C 2dx2y2 -0.045023 0.055978 -0.001697 0.018721 -0.113271 0.060857 7C 2dxy 0.015071 -0.027276 -0.057589 -0.020445 -0.060997 -0.083345 7C 1f0 0.002069 -0.005336 -0.007362 -0.005458 0.002904 -0.000544 7C 1f+1 0.006103 -0.005055 -0.005862 -0.010494 0.000686 -0.010345 7C 1f-1 0.012564 -0.003422 -0.005437 -0.008723 0.002619 -0.003626 7C 1f+2 -0.007983 0.002980 0.004890 0.011030 -0.000271 0.000723 7C 1f-2 0.004023 -0.002027 0.000293 -0.000219 0.006153 0.003418 7C 1f+3 0.002396 0.001398 -0.000044 0.000169 -0.001047 0.000894 7C 1f-3 0.001812 -0.004338 -0.008346 -0.009611 -0.001755 -0.008092 8C 1s -0.000063 -0.018373 -0.009957 0.005871 0.029309 0.007386 8C 2s 0.002810 -0.039568 -0.021868 0.012967 0.061031 0.016338 8C 3s -0.148338 0.038771 0.031685 -0.043412 0.097973 -0.018390 8C 4s 1.198973 0.589972 0.284821 0.089069 -2.231272 -0.361969 8C 5s -5.775633 -6.391364 -1.779418 0.647257 14.120010 0.565272 8C 1pz 0.047411 -0.083363 -0.049247 0.041088 0.053564 0.031438 8C 1px 0.068820 -0.029723 -0.023340 0.045643 -0.016729 0.026722 8C 1py -0.087660 0.061437 0.043521 -0.058681 -0.032394 -0.015867 8C 2pz -0.059871 -0.106026 -0.041005 0.024932 0.155185 -0.063436 8C 2px 0.150133 0.104872 0.012416 0.128374 -0.131602 0.150396 8C 2py -0.066326 -0.107166 -0.053833 -0.033450 -0.026937 0.106599 8C 3pz -0.462951 0.519537 0.260306 0.042169 -1.231580 0.046127 8C 3px -1.295113 0.279839 -0.092770 -0.739891 0.398924 -0.282589 8C 3py 1.150392 -0.333565 0.259390 0.714964 0.352245 -0.031426 8C 1dz2 -0.001696 -0.001316 -0.000107 0.001574 0.002599 0.002338 8C 1dxz 0.001330 -0.003311 -0.000892 0.002929 0.001458 -0.000916 8C 1dyz -0.001370 0.006002 0.004528 -0.001850 -0.001016 -0.002957 8C 1dx2y2 0.000275 0.004018 0.003193 -0.000967 -0.003746 -0.003271 8C 1dxy -0.001050 0.004867 0.002949 -0.001698 -0.001204 0.001764 8C 2dz2 0.000882 0.000947 0.017488 0.035668 0.004568 0.037898 8C 2dxz 0.051023 -0.066105 -0.018227 0.048617 -0.011254 0.019256 8C 2dyz -0.128006 0.130585 0.083934 -0.088679 -0.034700 -0.069960 8C 2dx2y2 -0.051592 0.047704 0.067431 -0.001866 -0.045528 -0.117089 8C 2dxy -0.061897 0.074439 0.041528 -0.047096 -0.023984 0.037134 8C 1f0 0.004560 -0.003883 -0.003780 0.003586 0.002505 0.002104 8C 1f+1 -0.003180 0.003315 0.002143 -0.001586 -0.001533 -0.003215 8C 1f-1 0.004721 -0.003243 -0.002302 0.001175 -0.000506 0.004667 8C 1f+2 0.009687 -0.001302 -0.001076 0.004260 -0.008413 -0.000676 8C 1f-2 0.018228 0.000241 -0.000212 0.004181 -0.018820 -0.001155 8C 1f+3 -0.005872 0.008645 0.004144 -0.005174 -0.002048 -0.002984 8C 1f-3 0.001152 0.001448 -0.000540 -0.000558 -0.000770 -0.001217 9C 1s 0.001017 0.013433 0.023974 0.017685 0.015863 0.014645 9C 2s -0.000817 0.028608 0.050439 0.037452 0.032493 0.031848 9C 3s 0.172055 -0.003945 0.029518 -0.008910 0.100910 0.014179 9C 4s -1.500771 -0.638022 -1.488875 -0.892452 -1.686456 -0.964954 9C 5s 7.044978 5.250875 10.216666 8.008116 8.669049 3.047415 9C 1pz -0.096421 0.041544 0.083814 0.078729 0.011476 0.028811 9C 1px -0.044104 0.003089 0.011123 0.008267 -0.020987 -0.009240 9C 1py -0.087407 0.039333 0.063505 0.053341 0.006222 0.015188 9C 2pz 0.035698 -0.073765 0.045778 0.032435 0.155203 0.008135 9C 2px -0.082116 0.009375 0.007648 -0.037523 -0.091777 -0.139108 9C 2py -0.073470 0.106788 0.101233 -0.010087 0.032816 0.078154 9C 3pz 0.214273 -0.983055 -1.120772 -0.709324 -0.289314 -0.168369 9C 3px 1.188784 -0.009593 0.317592 0.230431 0.485757 0.818432 9C 3py 1.405241 -0.101859 -0.069788 -0.269962 -0.050096 0.495209 9C 1dz2 -0.001486 0.000554 0.001871 0.003278 0.001316 -0.000896 9C 1dxz 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0.222624 5C 1f0 -0.007470 -0.000071 0.004778 -0.012531 -0.003987 -0.006322 5C 1f+1 0.011680 -0.011471 -0.005401 0.007312 -0.009066 0.004613 5C 1f-1 -0.008902 0.003948 -0.001642 -0.006544 -0.003197 -0.006340 5C 1f+2 0.000193 -0.003235 0.000619 -0.001096 -0.000659 0.005282 5C 1f-2 0.010459 0.000493 0.003498 0.017955 0.012054 0.019708 5C 1f+3 0.010844 -0.005751 0.003549 0.006987 -0.006792 0.002952 5C 1f-3 -0.007581 0.006712 0.004761 -0.001772 0.008101 0.001686 6C 1s 0.004385 -0.003426 -0.005343 -0.014239 -0.014054 0.013821 6C 2s 0.010423 -0.007150 -0.010559 -0.031675 -0.030832 0.031131 6C 3s -0.071050 -0.052293 -0.037327 0.043093 0.100379 -0.071575 6C 4s 0.206531 0.507302 0.558046 0.662338 -0.037206 -0.393670 6C 5s 0.304923 0.900458 -1.698719 -4.425137 -5.669823 5.656678 6C 1pz -0.017485 0.004864 -0.054518 0.032095 -0.082724 0.017476 6C 1px 0.092906 0.074725 -0.017081 -0.057848 0.094830 -0.050677 6C 1py 0.025948 0.016106 -0.007321 0.011869 0.021460 -0.024890 6C 2pz 0.171457 -0.018520 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0.002089 0.002762 0.001097 0.000181 0.000943 186 187 188 189 190 191 0.51411 0.51635 0.51719 0.53193 0.53716 0.54929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000400 0.004284 -0.002585 0.002902 -0.013915 0.000327 0Cr 2s 0.002330 -0.012342 0.004658 -0.011995 0.029108 -0.002269 0Cr 3s -0.001504 0.038159 -0.027989 0.019466 -0.143624 0.000516 0Cr 4s -0.022576 0.037049 0.015663 0.079543 0.023463 0.016591 0Cr 5s -0.018325 -0.025396 -0.012253 -0.452170 -0.471812 -0.260030 0Cr 6s 0.458581 -0.551303 0.182394 -0.329108 1.649081 0.215187 0Cr 1pz -0.001854 -0.000109 0.000784 -0.007949 0.004255 -0.012151 0Cr 1px 0.000683 -0.001772 0.000084 -0.001688 -0.006625 -0.003176 0Cr 1py -0.004331 0.003356 -0.000346 0.005479 0.002919 0.006286 0Cr 2pz 0.001606 -0.000432 -0.001509 0.026502 -0.012226 0.035693 0Cr 2px -0.001909 0.006049 0.000627 0.005730 0.022786 0.009835 0Cr 2py 0.011367 -0.010225 -0.001133 -0.012231 -0.006696 -0.017387 0Cr 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-1.552287 -0.522941 -0.362220 0.555250 -0.085141 -1.176930 2C 1dz2 -0.000596 -0.001126 -0.001162 -0.000738 -0.000250 -0.001263 2C 1dxz -0.002758 -0.001752 0.000357 0.001050 0.000243 0.001023 2C 1dyz 0.000212 0.000412 -0.000995 -0.000422 0.000223 0.002013 2C 1dx2y2 0.004631 -0.000529 -0.001234 -0.001125 0.000690 0.003285 2C 1dxy 0.000728 0.001265 0.001311 0.001132 0.000574 0.000144 2C 2dz2 -0.036823 -0.052649 -0.044740 0.017447 0.039990 -0.010400 2C 2dxz -0.024842 -0.002363 -0.015431 -0.064853 -0.020699 0.021045 2C 2dyz -0.049550 -0.001927 0.001574 0.005547 0.018673 0.014656 2C 2dx2y2 -0.023139 -0.016764 -0.046711 -0.034560 -0.027072 0.072318 2C 2dxy -0.006117 -0.013254 -0.019685 -0.047459 -0.079382 0.029359 2C 1f0 0.000213 0.003661 -0.003361 0.001351 0.003284 0.012066 2C 1f+1 0.004319 0.004228 -0.001378 0.002503 0.000351 0.003014 2C 1f-1 -0.001749 0.000267 -0.001077 0.001776 0.002010 -0.003506 2C 1f+2 -0.007405 -0.002315 0.001243 -0.005245 -0.004312 0.001834 2C 1f-2 -0.001502 0.001005 -0.001432 -0.002002 -0.002081 -0.000307 2C 1f+3 -0.001589 -0.000726 -0.001709 -0.004827 -0.000885 0.010949 2C 1f-3 -0.004112 -0.005294 0.000644 -0.002409 -0.001193 0.002693 3C 1s -0.002673 0.012321 0.008407 0.000162 -0.006022 -0.003440 3C 2s -0.006263 0.026589 0.016602 0.000181 -0.014111 -0.006590 3C 3s 0.002741 -0.011796 0.019342 -0.007719 0.009526 -0.019187 3C 4s 0.333539 -0.818060 -0.815244 0.212459 0.509658 0.317290 3C 5s -2.328215 11.611722 10.558386 0.577799 -2.753782 -4.758129 3C 1pz -0.062976 0.064903 0.080725 -0.096952 -0.045633 -0.003810 3C 1px 0.018795 -0.010288 -0.008125 -0.007703 -0.008685 -0.016330 3C 1py -0.076383 0.059247 0.066269 -0.105488 -0.033732 0.024771 3C 2pz -0.317677 0.512127 0.484821 -0.429525 -0.302996 -0.054152 3C 2px 0.036902 -0.033025 -0.031997 -0.091165 -0.109847 -0.050695 3C 2py -0.403173 0.211761 0.348400 -0.583795 -0.147329 0.180891 3C 3pz 0.578663 0.836325 0.141074 1.444097 0.077306 -0.690976 3C 3px -0.084200 0.855643 0.740134 0.590002 0.255179 0.072211 3C 3py 0.161103 -1.939709 -1.755068 0.699179 0.352660 0.848116 3C 1dz2 -0.001058 0.000296 0.001829 -0.000272 0.000845 -0.000609 3C 1dxz -0.001973 0.003348 0.004331 -0.000442 0.000967 0.000073 3C 1dyz 0.000129 -0.001881 -0.000060 -0.000188 0.000834 0.000954 3C 1dx2y2 0.001271 -0.002435 -0.001653 -0.001689 0.000421 0.000324 3C 1dxy 0.001665 -0.002814 -0.001042 -0.000728 -0.000597 0.000277 3C 2dz2 0.068423 -0.068678 0.000948 0.034762 0.061637 -0.029244 3C 2dxz 0.041390 0.022160 -0.008143 0.009370 -0.013464 -0.052231 3C 2dyz -0.019359 -0.038979 -0.027576 -0.030846 -0.024591 0.025682 3C 2dx2y2 0.057722 -0.048860 -0.017450 -0.014580 -0.033505 0.019455 3C 2dxy 0.030045 -0.045515 -0.021176 0.001059 0.108813 -0.011169 3C 1f0 0.009451 -0.009851 -0.011193 0.009714 0.007690 0.000307 3C 1f+1 0.001945 0.000169 -0.001416 0.003440 0.001181 -0.000547 3C 1f-1 -0.002856 -0.003877 -0.001662 -0.002554 -0.000408 0.000744 3C 1f+2 -0.005246 0.004270 0.002782 -0.004966 -0.005210 0.000007 3C 1f-2 -0.000522 -0.000449 0.000393 -0.000589 -0.001540 -0.001689 3C 1f+3 0.003480 -0.002306 -0.005103 0.005520 0.001142 -0.001819 3C 1f-3 0.006238 -0.003612 -0.004413 0.008726 0.000173 -0.000503 4C 1s 0.019291 0.010666 0.003574 0.003253 0.006885 -0.001020 4C 2s 0.042072 0.025129 0.007790 0.008493 0.015615 -0.001548 4C 3s -0.155114 -0.094541 -0.135677 -0.063335 -0.004070 -0.024269 4C 4s 0.102780 0.011170 0.892440 0.366078 -0.330926 0.291934 4C 5s 9.045728 3.258042 2.112272 -1.046787 0.380018 -1.365332 4C 1pz -0.021557 -0.011276 0.004187 -0.025989 -0.007603 -0.017173 4C 1px 0.023498 0.012639 -0.000699 0.036899 -0.034639 0.064916 4C 1py -0.020055 -0.056398 -0.061475 -0.044647 -0.010675 0.002525 4C 2pz 0.280836 0.069188 0.298597 0.231327 0.201905 -0.048260 4C 2px 0.019600 0.081221 -0.092971 -0.581733 -0.704438 0.057236 4C 2py 0.071742 -0.075378 -0.021837 -0.183528 -0.180009 -0.082382 4C 3pz -4.089360 -2.082382 -0.921279 0.889891 -0.058919 0.226361 4C 3px -1.254527 -0.652907 0.169521 -0.338481 0.431475 -0.197336 4C 3py -2.543967 -0.830376 0.276455 0.747469 0.154011 0.235095 4C 1dz2 -0.006978 -0.003891 -0.002640 0.004549 0.006215 0.008324 4C 1dxz -0.011263 -0.003721 -0.007303 -0.009770 0.000811 -0.000146 4C 1dyz -0.009019 -0.001304 -0.003923 0.005506 0.003847 -0.004021 4C 1dx2y2 0.012523 0.000836 0.013625 0.000444 -0.004701 0.009744 4C 1dxy 0.002694 -0.001251 0.003944 -0.003901 -0.006547 0.000168 4C 2dz2 0.019577 0.055070 0.002847 0.110909 0.080836 0.045266 4C 2dxz -0.079495 0.056530 -0.150535 -0.268324 -0.304613 -0.030017 4C 2dyz 0.098396 -0.034470 0.084099 -0.040616 -0.131648 -0.069327 4C 2dx2y2 0.134084 0.074593 0.104145 0.068453 0.048369 0.009686 4C 2dxy 0.068110 0.033541 0.069248 -0.207640 -0.162456 -0.008506 4C 1f0 -0.006907 0.000636 -0.006496 -0.001762 0.001023 -0.000649 4C 1f+1 -0.016378 -0.002215 -0.017852 -0.005514 -0.001635 0.000838 4C 1f-1 -0.002693 -0.003437 -0.004410 0.006133 0.007445 0.001479 4C 1f+2 0.017330 0.005159 0.018522 0.015476 0.010500 0.006095 4C 1f-2 -0.000192 0.001462 -0.000724 -0.008250 -0.007090 -0.003623 4C 1f+3 0.002139 -0.000728 0.006487 0.008421 0.011618 -0.001017 4C 1f-3 -0.013700 -0.004472 -0.010977 0.012645 0.016326 -0.001427 5C 1s -0.000785 -0.006558 -0.015139 0.004510 0.001916 0.001015 5C 2s -0.001135 -0.012903 -0.033143 0.011129 0.004271 0.002309 5C 3s 0.015863 -0.069341 0.152063 -0.067142 -0.010892 0.013180 5C 4s -0.067887 1.026428 -0.386845 0.329654 0.005398 -0.335545 5C 5s -0.294746 -5.646885 -6.273461 -0.815445 0.906008 2.183865 5C 1pz -0.037088 -0.022449 -0.019229 0.038814 0.021761 0.015007 5C 1px 0.009288 -0.015847 -0.000349 -0.062747 -0.031230 0.020136 5C 1py -0.055904 0.067737 -0.048820 0.058929 0.015049 0.003766 5C 2pz -0.093821 0.105922 -0.213896 0.125860 0.233968 0.046629 5C 2px -0.125813 -0.050216 -0.183794 0.009563 -0.745414 -0.046295 5C 2py -0.101151 -0.039688 0.135338 0.002780 -0.143727 0.024607 5C 3pz 0.500279 2.664759 1.897128 0.347169 -0.162443 -1.273811 5C 3px -0.407266 1.897952 1.392728 0.431677 -0.218757 -1.286546 5C 3py 0.651704 -4.048960 -2.030021 -1.270947 0.408871 1.600697 5C 1dz2 0.001706 -0.009285 -0.003207 0.001735 0.002250 0.001437 5C 1dxz 0.003457 -0.004884 0.003774 0.004448 -0.000472 -0.005262 5C 1dyz -0.005298 -0.004977 0.003114 -0.005170 -0.003801 0.004619 5C 1dx2y2 -0.003300 -0.001735 -0.017210 0.007583 0.001492 0.000773 5C 1dxy -0.001033 -0.002441 -0.009302 -0.003906 0.007341 0.004178 5C 2dz2 0.095928 0.003573 0.078582 0.013584 0.118684 0.020409 5C 2dxz -0.040910 -0.050457 0.089125 -0.002977 -0.199606 0.124520 5C 2dyz 0.049560 -0.024299 0.073003 0.031888 -0.142095 -0.068454 5C 2dx2y2 0.031797 0.064908 -0.173444 0.120280 -0.203069 -0.086945 5C 2dxy 0.059692 0.112149 0.026079 0.020655 0.171260 -0.004674 5C 1f0 -0.002261 -0.003885 0.004973 -0.003909 -0.007606 -0.000929 5C 1f+1 0.002637 -0.001290 0.014197 -0.001345 0.009076 0.005385 5C 1f-1 0.001577 -0.006734 -0.000791 0.001266 -0.005697 -0.000723 5C 1f+2 -0.000240 -0.000871 -0.002062 0.000983 0.002221 0.001544 5C 1f-2 0.001631 0.004647 -0.010411 -0.002175 0.019500 -0.002251 5C 1f+3 0.002334 -0.000782 0.017811 -0.008622 0.011380 0.001113 5C 1f-3 -0.003087 0.004245 -0.016438 0.001770 0.001290 -0.004469 6C 1s 0.000818 -0.006587 0.015125 0.004490 -0.001939 -0.001004 6C 2s 0.001209 -0.012969 0.033117 0.011082 -0.004330 -0.002285 6C 3s -0.015939 -0.069009 -0.152298 -0.066895 0.011245 -0.013205 6C 4s 0.065800 1.025312 0.389719 0.328830 -0.006956 0.334559 6C 5s 0.311587 -5.656684 6.260480 -0.824315 -0.901566 -2.170299 6C 1pz -0.037200 0.022471 -0.019159 -0.038687 0.021897 0.014833 6C 1px 0.009253 0.015749 -0.000372 0.062611 -0.031591 0.020105 6C 1py -0.055871 -0.067655 -0.049022 -0.058767 0.015296 0.003794 6C 2pz -0.093949 -0.105530 -0.214605 -0.124729 0.234299 0.046189 6C 2px -0.125698 0.050589 -0.182499 -0.012256 -0.744605 -0.045876 6C 2py -0.101313 0.039393 0.135551 -0.003525 -0.143731 0.024711 6C 3pz 0.509859 -2.667813 1.891071 -0.349829 -0.160439 -1.267270 6C 3px -0.400477 -1.899931 1.389887 -0.433486 -0.215478 -1.282808 6C 3py 0.639786 4.053053 -2.021402 1.274313 0.402834 1.593659 6C 1dz2 -0.001689 -0.009293 0.003188 0.001728 -0.002252 -0.001427 6C 1dxz -0.003452 -0.004888 -0.003789 0.004460 0.000454 0.005258 6C 1dyz 0.005314 -0.004962 -0.003140 -0.005155 0.003819 -0.004608 6C 1dx2y2 0.003302 -0.001782 0.017194 0.007565 -0.001533 -0.000778 6C 1dxy 0.001051 -0.002454 0.009309 -0.003944 -0.007313 -0.004159 6C 2dz2 -0.095729 0.003536 -0.078276 0.013307 -0.118534 -0.020291 6C 2dxz 0.041109 -0.050368 -0.089551 -0.002216 0.199383 -0.124511 6C 2dyz -0.049644 -0.024200 -0.073268 0.032602 0.141805 0.068269 6C 2dx2y2 -0.031995 0.064396 0.173416 0.121022 0.202308 0.086869 6C 2dxy -0.059932 0.112252 -0.025332 0.020101 -0.171153 0.004717 6C 1f0 -0.002272 0.003871 0.004999 0.003877 -0.007622 -0.000926 6C 1f+1 0.002633 0.001264 0.014191 0.001369 0.009062 0.005384 6C 1f-1 0.001568 0.006739 -0.000760 -0.001288 -0.005682 -0.000715 6C 1f+2 -0.000248 0.000880 -0.002070 -0.000977 0.002224 0.001537 6C 1f-2 0.001630 -0.004638 -0.010458 0.002257 0.019469 -0.002266 6C 1f+3 0.002333 0.000748 0.017802 0.008648 0.011325 0.001113 6C 1f-3 -0.003082 -0.004215 -0.016447 -0.001754 0.001300 -0.004474 7C 1s -0.019347 0.010656 -0.003555 0.003227 -0.006907 0.001000 7C 2s -0.042193 0.025107 -0.007743 0.008435 -0.015668 0.001503 7C 3s 0.155103 -0.094669 0.135344 -0.063360 0.004332 0.024279 7C 4s -0.098938 0.012918 -0.891171 0.367304 0.329814 -0.290830 7C 5s -9.063138 3.253425 -2.106198 -1.041873 -0.379469 1.366632 7C 1pz -0.021557 0.011323 0.004209 0.025970 -0.007814 -0.017310 7C 1px 0.023505 -0.012664 -0.000678 -0.037110 -0.034437 0.064770 7C 1py -0.020043 0.056440 -0.061264 0.044559 -0.010848 0.002530 7C 2pz 0.280521 -0.069565 0.298103 -0.230546 0.202768 -0.048369 7C 2px 0.019680 -0.080608 -0.093256 0.578385 -0.707160 0.056870 7C 2py 0.071525 0.075620 -0.021863 0.182817 -0.180750 -0.082238 7C 3pz -4.104221 2.078594 -0.919420 -0.885894 -0.055584 0.228173 7C 3px -1.256642 0.652136 0.171425 0.341775 0.429167 -0.197005 7C 3py -2.553089 0.827495 0.275991 -0.743619 0.155886 0.235358 7C 1dz2 0.006989 -0.003880 0.002627 0.004512 -0.006226 -0.008306 7C 1dxz 0.011267 -0.003733 0.007292 -0.009779 -0.000762 0.000155 7C 1dyz 0.009040 -0.001296 0.003923 0.005480 -0.003856 0.004012 7C 1dx2y2 -0.012517 0.000843 -0.013619 0.000477 0.004694 -0.009733 7C 1dxy -0.002675 -0.001253 -0.003941 -0.003873 0.006568 -0.000169 7C 2dz2 -0.019708 0.055144 -0.002920 0.110738 -0.081460 -0.045127 7C 2dxz 0.079320 0.056035 0.150743 -0.266933 0.305835 0.030048 7C 2dyz -0.098321 -0.034477 -0.084085 -0.039971 0.131699 0.069169 7C 2dx2y2 -0.133968 0.074740 -0.103762 0.068164 -0.048480 -0.009563 7C 2dxy -0.068183 0.033524 -0.069125 -0.206840 0.163353 0.008687 7C 1f0 -0.006901 -0.000631 -0.006490 0.001762 0.001017 -0.000643 7C 1f+1 -0.016369 0.002241 -0.017840 0.005511 -0.001656 0.000844 7C 1f-1 -0.002709 0.003437 -0.004404 -0.006096 0.007473 0.001477 7C 1f+2 0.017326 -0.005189 0.018505 -0.015434 0.010562 0.006076 7C 1f-2 -0.000193 -0.001457 -0.000729 0.008210 -0.007130 -0.003622 7C 1f+3 0.002139 0.000710 0.006494 -0.008368 0.011658 -0.001007 7C 1f-3 -0.013692 0.004469 -0.010949 -0.012571 0.016388 -0.001410 8C 1s 0.002632 0.012333 -0.008388 0.000201 0.006015 0.003425 8C 2s 0.006175 0.026611 -0.016561 0.000271 0.014095 0.006559 8C 3s -0.002747 -0.011758 -0.019335 -0.007737 -0.009454 0.019180 8C 4s -0.330605 -0.819611 0.814125 0.209378 -0.510178 -0.316131 8C 5s 2.290061 11.631911-10.537038 0.597335 2.747538 4.735888 8C 1pz -0.062828 -0.065282 0.080619 0.096749 -0.046046 -0.003769 8C 1px 0.018812 0.010304 -0.008138 0.007580 -0.008748 -0.016372 8C 1py -0.076272 -0.059610 0.066166 0.105358 -0.034187 0.024749 8C 2pz -0.316422 -0.514156 0.483965 0.428145 -0.304630 -0.053734 8C 2px 0.037015 0.032952 -0.032136 0.090217 -0.110327 -0.050925 8C 2py -0.402963 -0.213716 0.347997 0.583315 -0.149912 0.180581 8C 3pz 0.581798 -0.834354 0.138954 -1.444732 0.083772 -0.688772 8C 3px -0.082302 -0.856496 0.737917 -0.588961 0.258164 0.075052 8C 3py 0.154888 1.944444 -1.750576 -0.696439 0.355932 0.844693 8C 1dz2 0.001053 0.000299 -0.001830 -0.000275 -0.000846 0.000605 8C 1dxz 0.001962 0.003359 -0.004324 -0.000449 -0.000969 -0.000083 8C 1dyz -0.000123 -0.001882 0.000058 -0.000193 -0.000831 -0.000950 8C 1dx2y2 -0.001267 -0.002435 0.001647 -0.001694 -0.000411 -0.000321 8C 1dxy -0.001663 -0.002816 0.001033 -0.000724 0.000599 -0.000274 8C 2dz2 -0.068364 -0.068774 -0.001030 0.034542 -0.061776 0.029152 8C 2dxz -0.041436 0.022080 0.008155 0.009416 0.013438 0.052212 8C 2dyz 0.019525 -0.038928 0.027418 -0.030822 0.024703 -0.025545 8C 2dx2y2 -0.057616 -0.048967 0.017203 -0.014501 0.033509 -0.019497 8C 2dxy -0.029865 -0.045607 0.021252 0.000677 -0.108598 0.011328 8C 1f0 0.009420 0.009897 -0.011183 -0.009682 0.007722 0.000291 8C 1f+1 0.001946 -0.000160 -0.001421 -0.003436 0.001196 -0.000545 8C 1f-1 -0.002859 0.003872 -0.001649 0.002557 -0.000417 0.000747 8C 1f+2 -0.005238 -0.004286 0.002773 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2C 3s 0.014081 -0.008169 0.008990 -0.018999 0.007174 0.036772 2C 4s 0.251380 0.095440 0.481133 -0.349526 -0.877955 -0.059641 2C 5s -2.127537 1.855112-13.812792 -0.326830 8.264175 4.219624 2C 1pz -0.063286 0.105346 0.014973 -0.022342 0.030690 0.013939 2C 1px -0.052197 0.061087 0.062374 -0.026031 0.033259 0.044062 2C 1py 0.017674 -0.123886 -0.075043 0.025647 0.057500 0.046240 2C 2pz -0.548979 0.753298 0.054527 -0.060295 0.200359 0.045077 2C 2px -0.269069 0.330259 0.353903 -0.087747 0.224497 0.215934 2C 2py 0.096730 -0.762514 -0.543254 0.253875 0.384526 0.192304 2C 3pz -0.497837 -0.696437 -2.708621 -0.148274 1.666198 1.020553 2C 3px 0.854278 -0.443245 -1.350215 -0.105952 -0.696457 -1.347874 2C 3py -0.230727 1.713307 -0.983530 -0.472738 0.291210 -0.482114 2C 1dz2 -0.000252 0.000991 -0.002463 0.000696 0.002030 -0.000131 2C 1dxz 0.002930 0.000026 -0.004165 0.001123 0.000874 -0.001648 2C 1dyz -0.000520 -0.001188 -0.004642 0.000887 -0.000217 -0.001956 2C 1dx2y2 0.000619 -0.004218 0.000508 0.001064 0.001702 0.002014 2C 1dxy -0.000204 0.000831 -0.000098 0.000276 -0.002020 -0.000880 2C 2dz2 0.030366 0.003616 -0.062161 0.067962 0.082135 0.037988 2C 2dxz -0.057016 -0.002719 0.007973 0.041859 0.020379 -0.032564 2C 2dyz -0.028979 0.008309 -0.045971 0.006997 -0.026919 -0.013481 2C 2dx2y2 0.106168 -0.065961 -0.051261 0.006781 -0.044088 -0.011403 2C 2dxy -0.010788 0.003350 -0.081468 0.004209 -0.074936 -0.073598 2C 1f0 0.006956 -0.013894 -0.004748 0.001740 -0.000987 0.004823 2C 1f+1 0.002458 -0.006789 -0.000612 -0.000499 -0.004045 0.000861 2C 1f-1 -0.002031 0.004451 -0.003186 -0.000541 -0.002892 0.001448 2C 1f+2 -0.003842 0.000926 0.000738 0.002981 0.004742 -0.005508 2C 1f-2 -0.001475 0.000896 -0.002105 0.000741 -0.003594 -0.003843 2C 1f+3 0.002442 -0.009522 -0.006785 0.003434 0.001094 -0.002135 2C 1f-3 -0.000581 -0.000186 -0.003237 0.003157 0.003395 -0.002471 3C 1s 0.006535 0.005425 -0.002319 0.009186 0.003744 0.002135 3C 2s 0.015273 0.011156 -0.004144 0.020743 0.007848 0.002629 3C 3s -0.021771 -0.002484 0.012423 0.010569 0.008289 0.046877 3C 4s -0.449325 -0.470266 0.009238 -0.613618 -0.333561 -0.341368 3C 5s 2.576095 9.271221 -8.752005 6.952227 3.443211 2.102538 3C 1pz 0.051720 0.026766 -0.017036 0.036459 0.027867 0.010724 3C 1px 0.011959 -0.017357 -0.007271 0.088776 0.021772 0.085494 3C 1py 0.014261 -0.011821 0.005963 -0.015833 -0.004533 -0.016196 3C 2pz 0.391943 0.199213 -0.123913 0.247868 0.229296 0.095046 3C 2px 0.027370 -0.128827 -0.084698 0.561506 0.143207 0.505189 3C 2py -0.057582 -0.130016 0.094288 -0.162251 -0.071767 -0.047937 3C 3pz 0.262922 0.781092 -0.949933 1.009085 0.429330 0.424453 3C 3px -0.649474 0.930277 -1.224563 -0.605396 -0.412421 -1.637399 3C 3py -0.557792 -1.232745 1.251021 -1.331735 -0.811650 -0.102375 3C 1dz2 -0.001783 0.001556 -0.001203 0.000379 -0.000161 0.000357 3C 1dxz -0.000444 0.003571 -0.003455 -0.001928 -0.000055 -0.003092 3C 1dyz -0.000403 -0.000838 0.002633 -0.002532 -0.000910 -0.001799 3C 1dx2y2 -0.000719 -0.000828 0.001949 -0.001092 -0.000191 0.001804 3C 1dxy -0.001069 -0.001508 0.002494 0.001361 -0.000687 0.004025 3C 2dz2 -0.052948 -0.004832 -0.014389 0.024188 0.074123 0.042924 3C 2dxz 0.016889 0.012232 0.041299 0.014295 0.002735 -0.023639 3C 2dyz 0.009962 -0.034522 0.072262 -0.017372 0.000887 -0.026489 3C 2dx2y2 -0.090894 0.051169 0.005399 -0.097521 -0.047897 -0.078871 3C 2dxy -0.025757 -0.074402 0.013286 0.013706 -0.067767 0.017246 3C 1f0 -0.005245 -0.006591 0.004303 -0.003220 -0.004990 -0.001212 3C 1f+1 -0.000127 -0.000472 -0.000320 0.000137 0.001531 0.001475 3C 1f-1 -0.001868 0.001102 -0.000872 0.000233 0.000672 -0.000905 3C 1f+2 0.002787 -0.002261 0.003857 0.004757 0.001132 0.001625 3C 1f-2 0.001728 0.000901 0.002199 0.006348 0.001251 0.001699 3C 1f+3 -0.000696 0.000176 0.000148 0.001729 -0.000807 0.000154 3C 1f-3 -0.002889 0.000832 0.002474 -0.004285 -0.001821 -0.004130 4C 1s -0.004907 0.003395 -0.003635 0.003390 0.000076 -0.001366 4C 2s -0.009811 0.007820 -0.009340 0.008594 -0.002338 -0.006317 4C 3s -0.016230 0.015542 -0.043833 -0.035251 0.151345 0.205334 4C 4s 0.285697 -0.332956 0.160703 -0.090038 -0.910543 -1.274621 4C 5s 0.151911 -2.107030 8.771759 0.717019 -3.287725 -2.814380 4C 1pz -0.003723 -0.032174 0.078466 -0.031987 0.055104 0.074167 4C 1px -0.015325 -0.053026 -0.029744 0.015292 -0.031008 -0.006406 4C 1py -0.026370 0.022960 0.042000 0.019986 0.011698 0.031307 4C 2pz 0.109213 -0.090150 0.284774 -0.059129 -0.254962 -0.288032 4C 2px -0.408974 0.015080 -0.036220 0.400734 -0.129305 -0.013402 4C 2py -0.080308 0.086050 0.144753 0.115055 -0.166678 -0.115488 4C 3pz -1.033193 0.942679 -5.134854 -0.660509 2.570085 -0.414120 4C 3px -0.272295 0.495599 -0.686680 0.450980 1.352021 1.233552 4C 3py -0.905446 0.280761 -3.221593 -0.915724 1.957966 0.363149 4C 1dz2 -0.003247 -0.005176 -0.009694 -0.003599 0.006978 0.007748 4C 1dxz -0.007989 0.000493 -0.004525 0.004600 0.007843 0.012752 4C 1dyz -0.005651 0.006347 -0.005417 -0.000279 0.003049 0.007786 4C 1dx2y2 0.009241 -0.006133 -0.002484 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0Cr 2dxy 0.028214 -0.023561 -0.015801 -0.028361 -0.014374 -0.054808 0Cr 3dz2 -0.240724 0.166611 0.313149 -0.172919 0.337682 0.086973 0Cr 3dxz 0.204361 0.119994 0.204983 -0.211836 -0.016777 -0.022679 0Cr 3dyz 0.107840 -0.090235 0.197018 0.121310 -0.297527 -0.094939 0Cr 3dx2y2 0.008730 0.173810 0.018799 -0.284948 0.315552 0.139385 0Cr 3dxy -0.122494 0.146763 0.139853 0.135909 0.075566 0.338184 0Cr 4pz 0.207482 -0.919037 0.413273 1.265692 1.429568 -1.710981 0Cr 4px 0.107539 -0.276583 -0.015120 0.382077 -0.110248 0.128463 0Cr 4py -0.375773 -0.658603 -0.686359 -1.170808 -0.220245 -1.220549 0Cr 4dz2 -0.261647 -0.222239 0.040098 -0.514033 -0.152355 0.137608 0Cr 4dxz 0.081285 -0.019327 0.413323 0.294455 0.026606 -0.062074 0Cr 4dyz -0.634302 -0.572281 -0.468111 0.029984 -0.094242 -0.393205 0Cr 4dx2y2 0.332658 -0.160879 0.185705 -0.237219 0.293100 0.312057 0Cr 4dxy -0.175333 -0.638137 -0.247932 -0.248032 -0.022748 -0.137712 0Cr 1f0 0.005333 0.001429 0.004290 0.002924 -0.004099 -0.000163 0Cr 1f+1 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0.325637 0.338332 -0.162501 -0.249938 3C 3pz 1.027747 -0.373342 0.282211 0.159470 0.630126 -0.205077 3C 3px -0.637741 1.059781 -0.960940 -0.302378 0.388536 -0.063067 3C 3py -0.686521 -0.857345 -0.089570 -0.664999 -1.147934 -0.417801 3C 1dz2 0.001922 -0.002368 0.003349 -0.002853 0.001885 0.000273 3C 1dxz -0.002062 0.000620 -0.000067 -0.003724 0.001388 0.004788 3C 1dyz -0.004019 0.000932 -0.003242 0.001390 -0.001746 0.002304 3C 1dx2y2 -0.001434 -0.003799 0.001442 -0.003169 -0.001804 0.003680 3C 1dxy 0.002697 -0.002203 0.005685 -0.003172 -0.000565 0.000453 3C 2dz2 0.006399 -0.169504 0.142553 -0.052955 0.019314 -0.060685 3C 2dxz -0.028447 -0.030389 -0.028215 -0.090838 0.089683 0.164117 3C 2dyz -0.063199 -0.078456 -0.002481 0.024635 -0.085535 0.004024 3C 2dx2y2 -0.105251 0.029046 -0.043023 -0.115081 0.019019 0.071287 3C 2dxy 0.016607 0.005390 0.119940 0.030380 0.065659 0.166988 3C 1f0 0.001604 -0.004292 0.007652 -0.001002 0.004814 0.007574 3C 1f+1 0.002816 -0.001068 -0.000599 0.001084 0.000175 -0.006036 3C 1f-1 0.001630 -0.000084 0.004109 -0.001185 -0.003502 -0.003432 3C 1f+2 0.002707 0.000281 0.000914 0.003724 0.000884 -0.005611 3C 1f-2 -0.001797 0.003632 -0.001138 -0.002387 0.002236 -0.003158 3C 1f+3 0.003122 0.001985 0.000589 -0.004589 0.006094 0.005204 3C 1f-3 -0.005571 -0.004141 -0.004142 -0.004469 0.002090 0.005974 4C 1s 0.006941 0.002873 0.006981 0.000144 0.001330 0.001881 4C 2s 0.016964 0.004935 0.017511 0.002010 0.003093 0.003657 4C 3s -0.110206 0.127717 -0.139289 -0.160980 -0.058671 -0.014438 4C 4s 0.445019 -1.696214 0.786896 1.155031 0.751653 0.019960 4C 5s 1.697073 6.463737 1.209929 0.059834 -2.824871 0.136597 4C 1pz 0.046776 0.061364 -0.021684 0.006138 -0.018774 0.025502 4C 1px -0.033343 0.027942 -0.102952 -0.079995 0.007685 -0.095390 4C 1py -0.082094 0.035266 -0.033356 -0.041298 -0.038582 -0.006948 4C 2pz -0.078013 -0.125442 0.003042 0.280294 -0.000910 0.283769 4C 2px 0.369690 0.247208 -0.080404 -0.025997 0.115006 -0.870601 4C 2py 0.095413 -0.018701 0.118530 -0.040176 0.042696 -0.115192 4C 3pz -1.792649 -5.446322 1.344071 0.625336 3.078455 0.438140 4C 3px 0.858164 -0.699147 0.246272 0.815693 1.146668 -0.554398 4C 3py 0.185751 -3.290490 1.052597 0.463676 1.817852 -0.012047 4C 1dz2 -0.005687 -0.008222 -0.005159 -0.000575 -0.005210 0.008663 4C 1dxz 0.007025 0.006486 -0.005080 -0.004466 0.002174 -0.010252 4C 1dyz 0.002357 -0.008602 -0.001165 -0.000431 0.009810 0.001419 4C 1dx2y2 0.002520 -0.009061 0.005693 0.003785 0.003158 0.000238 4C 1dxy 0.007245 -0.008461 0.007463 0.009964 0.001057 -0.009310 4C 2dz2 -0.174373 -0.048079 -0.061766 0.116705 -0.061933 0.019867 4C 2dxz 0.064272 0.170078 0.025192 0.012674 0.002727 -0.243908 4C 2dyz 0.037956 -0.051557 0.176923 -0.060315 -0.000954 -0.009301 4C 2dx2y2 -0.035543 -0.024618 -0.081710 0.193120 0.091023 0.001756 4C 2dxy 0.151085 -0.014644 0.079003 0.079469 0.017118 -0.092805 4C 1f0 -0.003272 0.005899 -0.006669 -0.004123 -0.004582 -0.002405 4C 1f+1 -0.003993 0.010238 -0.005231 -0.013062 -0.008701 -0.006710 4C 1f-1 -0.006956 0.002033 -0.001302 -0.003877 -0.002000 0.006002 4C 1f+2 -0.003416 -0.014306 0.000907 0.017018 0.004272 0.012332 4C 1f-2 0.005205 0.005564 0.001300 0.003682 0.004538 -0.010583 4C 1f+3 -0.003491 -0.007043 0.001158 -0.000536 -0.000381 0.010582 4C 1f-3 -0.015553 0.004689 -0.009747 -0.010445 -0.003602 0.010663 5C 1s 0.002124 -0.008435 0.002856 -0.001639 -0.000934 -0.002375 5C 2s 0.007430 -0.018621 0.008367 -0.002042 -0.002032 -0.006043 5C 3s -0.174929 0.011244 -0.108322 -0.087871 -0.062733 0.080535 5C 4s 1.305925 0.477218 0.692642 0.686539 0.908768 -0.463071 5C 5s -1.299519 -3.062951 0.662888 -1.311951 -2.805602 -2.404744 5C 1pz -0.007111 -0.083041 -0.004749 -0.007233 -0.000381 0.002762 5C 1px -0.078870 0.002376 -0.056690 0.029889 -0.034518 0.038856 5C 1py 0.070064 -0.029850 -0.003153 0.022575 0.042753 -0.029535 5C 2pz 0.154901 0.134682 -0.132258 -0.007302 0.071839 -0.121960 5C 2px -0.086873 -0.359762 0.090701 0.349053 0.008969 -0.145356 5C 2py -0.157711 -0.099192 -0.072417 0.174705 -0.071706 0.052338 5C 3pz 0.723377 1.723675 -0.851990 0.250794 2.366011 0.116418 5C 3px 0.689613 -0.365980 0.231900 1.234908 1.394899 0.399790 5C 3py -1.499369 -1.218310 0.801097 -0.108180 -2.518397 0.278036 5C 1dz2 -0.002148 0.005304 -0.006590 -0.002747 -0.009287 0.000916 5C 1dxz -0.003927 -0.004111 -0.002734 0.002691 0.000844 0.012693 5C 1dyz -0.009717 -0.008193 -0.000488 -0.000392 -0.005902 -0.002682 5C 1dx2y2 0.005553 0.006533 0.006247 0.004215 0.001836 -0.005325 5C 1dxy 0.000430 0.010277 -0.002449 -0.007168 0.001030 0.003392 5C 2dz2 -0.071608 0.096907 -0.118160 0.110150 -0.064935 -0.018875 5C 2dxz -0.076865 0.049951 0.007926 0.098177 0.003847 -0.011610 5C 2dyz -0.067891 -0.162055 0.009668 -0.058065 -0.036951 0.034001 5C 2dx2y2 0.030636 -0.110828 -0.078062 0.115710 0.079335 -0.133911 5C 2dxy -0.017301 0.127233 -0.100921 -0.014115 0.046939 0.079579 5C 1f0 -0.004222 -0.003485 0.000213 0.003527 -0.004215 0.003611 5C 1f+1 -0.006972 0.008284 -0.006617 -0.006450 -0.009496 0.007248 5C 1f-1 -0.000348 -0.005674 0.007626 -0.002601 -0.000715 -0.000126 5C 1f+2 0.000812 0.000714 0.000485 0.006443 0.003130 -0.002210 5C 1f-2 0.009771 0.010439 0.002363 -0.000401 0.005306 0.002281 5C 1f+3 -0.010064 0.003996 -0.006609 -0.008211 -0.004965 0.008572 5C 1f-3 0.012238 0.002057 0.005673 0.004997 0.005751 -0.007109 6C 1s -0.002107 0.008378 0.003055 -0.001661 0.000893 -0.002371 6C 2s -0.007389 0.018453 0.008823 -0.002104 0.001972 -0.006037 6C 3s 0.174563 -0.009116 -0.109525 -0.088286 0.061137 0.080728 6C 4s -1.303689 -0.490956 0.688180 0.698206 -0.896026 -0.465769 6C 5s 1.311046 3.049843 0.727587 -1.361604 2.777042 -2.395757 6C 1pz -0.007053 -0.083171 0.003044 0.007214 -0.000306 -0.002857 6C 1px -0.078830 0.001250 0.056859 -0.029431 -0.035205 -0.039139 6C 1py 0.070212 -0.029885 0.002169 -0.023151 0.042322 0.029613 6C 2pz 0.155837 0.131432 0.134567 0.006644 0.071875 0.121833 6C 2px -0.086778 -0.356953 -0.098639 -0.350054 0.002328 0.145748 6C 2py -0.156981 -0.100648 0.071022 -0.174122 -0.075553 -0.052332 6C 3pz 0.730647 1.705219 0.890198 -0.294802 2.363195 -0.110354 6C 3px 0.689207 -0.362036 -0.241446 -1.261115 1.370908 -0.395437 6C 3py -1.506412 -1.200079 -0.823210 0.152803 -2.518129 -0.283992 6C 1dz2 0.002121 -0.005154 -0.006705 -0.002909 0.009242 0.000940 6C 1dxz 0.003904 0.004152 -0.002665 0.002738 -0.000792 0.012679 6C 1dyz 0.009729 0.008201 -0.000346 -0.000470 0.005898 -0.002660 6C 1dx2y2 -0.005545 -0.006669 0.006129 0.004232 -0.001772 -0.005349 6C 1dxy -0.000453 -0.010224 -0.002676 -0.007167 -0.001192 0.003396 6C 2dz2 0.070940 -0.094154 -0.120599 0.108916 0.067556 -0.018624 6C 2dxz 0.076278 -0.050253 0.006463 0.098677 -0.001914 -0.011935 6C 2dyz 0.067794 0.161521 0.012716 -0.058095 0.035762 0.033929 6C 2dx2y2 -0.031309 0.112355 -0.075695 0.117651 -0.077119 -0.134216 6C 2dxy 0.017059 -0.124916 -0.103881 -0.012943 -0.047033 0.079766 6C 1f0 -0.004200 -0.003467 -0.000266 -0.003465 -0.004284 -0.003602 6C 1f+1 -0.006955 0.008135 0.006825 0.006602 -0.009392 -0.007276 6C 1f-1 -0.000392 -0.005500 -0.007752 0.002608 -0.000652 0.000136 6C 1f+2 0.000811 0.000713 -0.000471 -0.006496 0.002992 0.002207 6C 1f-2 0.009725 0.010455 -0.002188 0.000366 0.005314 -0.002291 6C 1f+3 -0.010038 0.003860 0.006752 0.008281 -0.004814 -0.008594 6C 1f-3 0.012219 0.002171 -0.005686 -0.005064 0.005671 0.007126 7C 1s -0.006913 -0.003026 0.006945 0.000155 -0.001333 0.001874 7C 2s -0.016896 -0.005314 0.017470 0.002030 -0.003069 0.003641 7C 3s 0.109879 -0.124727 -0.142771 -0.161615 0.055327 -0.014491 7C 4s -0.444177 1.678808 0.827031 1.166392 -0.727064 0.021224 7C 5s -1.681636 -6.491718 1.084643 0.001058 2.830611 0.133210 7C 1pz 0.046991 0.060966 0.022789 -0.005666 -0.018730 -0.025450 7C 1px -0.033447 0.025444 0.103682 0.079748 0.008853 0.095550 7C 1py -0.082140 0.034437 0.034435 0.041802 -0.037804 0.006827 7C 2pz -0.077201 -0.125037 -0.005922 -0.280333 -0.006838 -0.283604 7C 2px 0.369114 0.244595 0.084421 0.025426 0.114663 0.870095 7C 2py 0.094066 -0.016179 -0.119546 0.039903 0.043147 0.114906 7C 3pz -1.793421 -5.417248 -1.447981 -0.688019 3.063688 -0.438822 7C 3px 0.860907 -0.694174 -0.265662 -0.835000 1.130397 0.550514 7C 3py 0.184164 -3.266971 -1.121086 -0.497186 1.807799 0.010608 7C 1dz2 0.005649 0.008322 -0.005020 -0.000642 0.005189 0.008653 7C 1dxz -0.007050 -0.006364 -0.005196 -0.004427 -0.002268 -0.010238 7C 1dyz -0.002383 0.008630 -0.000971 -0.000248 -0.009820 0.001418 7C 1dx2y2 -0.002504 0.008936 0.005912 0.003855 -0.003067 0.000248 7C 1dxy -0.007225 0.008303 0.007686 0.009930 -0.000859 -0.009275 7C 2dz2 0.173863 0.049744 -0.061070 0.115913 0.064359 0.019897 7C 2dxz -0.064431 -0.170510 0.021528 0.012372 -0.002793 -0.243741 7C 2dyz -0.036712 0.047800 0.178620 -0.060513 -0.000345 -0.009268 7C 2dx2y2 0.034394 0.026228 -0.081267 0.194768 -0.086720 0.001834 7C 2dxy -0.150641 0.012832 0.079887 0.079044 -0.015441 -0.092655 7C 1f0 -0.003247 0.005745 0.006825 0.004183 -0.004491 0.002418 7C 1f+1 -0.003991 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0.002266 34O 1dx2y2 -0.000965 0.002819 0.002117 0.005674 -0.001604 -0.003429 34O 1dxy -0.003589 0.000647 0.003481 -0.003075 -0.000970 -0.000741 34O 2dz2 -0.017948 0.013132 0.016015 0.018615 -0.004919 -0.051666 34O 2dxz 0.005813 -0.006509 0.000980 -0.003583 -0.001306 -0.019693 34O 2dyz 0.008204 0.008167 0.001510 -0.003306 -0.009310 0.005011 34O 2dx2y2 0.028267 -0.019410 -0.030207 -0.022862 0.030318 0.010147 34O 2dxy -0.017002 0.030534 0.018545 0.016849 -0.003446 -0.006174 34O 1f0 -0.000587 0.001509 0.000487 0.000437 0.000954 0.001394 34O 1f+1 -0.002210 0.000778 0.001089 0.002564 0.000547 -0.001947 34O 1f-1 0.000343 0.000309 0.000490 -0.000248 -0.000648 0.000006 34O 1f+2 -0.000383 -0.001564 0.000297 0.001332 0.000093 -0.000404 34O 1f-2 0.000096 0.001034 0.000712 -0.000059 -0.000571 0.000497 34O 1f+3 -0.002838 0.001787 0.002447 0.000784 -0.001168 -0.001256 34O 1f-3 0.000311 -0.001279 -0.000763 -0.001538 0.000768 0.000080 35O 1s 0.004290 -0.008382 -0.001186 -0.006143 -0.001516 -0.001071 35O 2s 0.011138 -0.019407 -0.003414 -0.015050 -0.003287 -0.000899 35O 3s -0.033693 0.010712 0.011666 0.028971 -0.002032 -0.033996 35O 4s -0.026054 0.271828 0.064075 0.093419 0.018897 0.186543 35O 5s 1.083168 -0.847936 -1.141487 -0.863582 0.798909 0.149513 35O 1pz -0.057757 -0.035355 -0.001965 -0.020857 0.025407 0.053845 35O 1px -0.060594 0.029047 0.084984 0.012260 -0.061638 0.005008 35O 1py 0.026173 -0.016000 0.002356 0.054972 -0.007486 0.004311 35O 2pz -0.136552 -0.090633 -0.026200 -0.067586 0.066895 0.097628 35O 2px -0.012252 0.049838 0.104604 -0.071728 -0.094222 0.060540 35O 2py 0.110952 -0.009324 -0.033836 0.131917 0.036316 0.005345 35O 3pz 0.663835 0.421195 0.426466 0.254260 -0.124620 0.211848 35O 3px 0.824021 -0.537292 -0.777166 -0.216839 0.879232 0.834838 35O 3py 0.014988 -0.115063 0.324776 -0.990536 0.154177 0.831084 35O 1dz2 0.001743 0.000323 -0.000076 0.003001 0.005158 0.005782 35O 1dxz -0.003319 -0.001066 -0.002940 -0.001123 0.002855 0.000678 35O 1dyz -0.001145 -0.002890 0.001368 -0.003552 0.000440 0.003131 35O 1dx2y2 -0.005026 0.004315 0.003962 -0.000068 -0.001740 -0.006078 35O 1dxy 0.000923 -0.000323 -0.003519 0.004107 -0.001818 -0.007063 35O 2dz2 -0.019470 0.007009 0.027137 0.036253 0.002304 -0.026215 35O 2dxz 0.025943 0.001360 -0.000069 -0.003636 0.006016 0.006046 35O 2dyz 0.009289 -0.000630 -0.013094 -0.022534 -0.000545 -0.001938 35O 2dx2y2 0.024495 -0.012423 -0.023123 -0.011713 0.025296 0.016170 35O 2dxy 0.045881 -0.007154 -0.038015 -0.030348 0.021114 0.023169 35O 1f0 -0.001446 0.000806 -0.000731 0.000258 0.001192 0.000009 35O 1f+1 -0.001841 0.000640 0.001731 0.002944 0.000881 -0.001926 35O 1f-1 0.000058 -0.000046 0.000928 0.001092 -0.000170 0.000087 35O 1f+2 0.001743 0.000825 -0.000580 0.000412 0.000606 -0.000407 35O 1f-2 0.001211 -0.000216 0.000724 -0.000806 0.000387 0.000717 35O 1f+3 -0.002180 0.001030 0.001968 -0.000432 -0.000286 -0.000271 35O 1f-3 -0.003424 0.000439 0.002521 0.002449 -0.001317 -0.001931 210 211 212 213 214 215 0.65305 0.65353 0.65555 0.65880 0.66489 0.67482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000978 0.002151 0.008833 -0.001435 0.001500 0.004181 0Cr 2s 0.003562 -0.013889 -0.043929 0.003403 -0.008906 -0.025969 0Cr 3s -0.007498 0.005807 0.046877 -0.014245 0.005578 0.013232 0Cr 4s -0.022910 0.139027 0.377362 -0.011678 0.098235 0.263816 0Cr 5s 0.339733 -1.161740 -2.994598 0.325205 -0.782529 -2.149119 0Cr 6s -0.229733 -0.283803 -0.929692 -0.315162 -1.326399 -1.350733 0Cr 1pz -0.006077 -0.001814 -0.014593 -0.005848 -0.011129 -0.006066 0Cr 1px 0.006655 -0.000220 0.002165 0.007700 -0.014553 -0.005028 0Cr 1py -0.027619 0.000500 0.005143 -0.002954 -0.003437 0.002937 0Cr 2pz 0.017496 0.005281 0.042575 0.017419 0.033811 0.018684 0Cr 2px -0.019529 0.001178 -0.005459 -0.023176 0.042818 0.015460 0Cr 2py 0.079181 -0.001569 -0.014768 0.008317 0.009321 -0.008971 0Cr 3pz 0.021637 0.009320 0.049940 0.015820 0.017500 0.006960 0Cr 3px -0.023342 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0.000379 0.007036 0.000720 0.001304 0.003613 0Cr 1f-3 -0.000153 0.001903 0.002129 -0.000215 0.002478 0.001608 1Cr 1s -0.000756 -0.002209 -0.008814 -0.001505 -0.001493 -0.004351 1Cr 2s 0.002224 0.014093 0.043882 0.003758 0.008892 0.026661 1Cr 3s -0.006720 -0.006269 -0.046696 -0.014604 -0.005509 -0.014398 1Cr 4s -0.010017 -0.140279 -0.377214 -0.014769 -0.098244 -0.268175 1Cr 5s 0.232521 1.181438 2.992212 0.350041 0.782923 2.229832 1Cr 6s -0.252792 0.268935 0.929501 -0.308219 1.324719 1.292733 1Cr 1pz 0.006314 -0.001311 -0.014615 0.005726 -0.011135 -0.005042 1Cr 1px -0.006642 -0.000704 0.002206 -0.007695 -0.014544 -0.005125 1Cr 1py 0.027461 0.002609 0.005340 0.003014 -0.003398 0.004130 1Cr 2pz -0.018185 0.003831 0.042651 -0.017062 0.033830 0.015609 1Cr 2px 0.019441 0.002593 -0.005584 0.023169 0.042791 0.015778 1Cr 2py -0.078719 -0.007615 -0.015330 -0.008487 0.009213 -0.012454 1Cr 3pz -0.022694 0.007546 0.049942 -0.015446 0.017554 0.004063 1Cr 3px 0.024127 -0.006222 -0.025757 0.018883 0.047468 0.006426 1Cr 3py -0.113368 -0.002219 -0.022290 -0.018045 0.019145 -0.008734 1Cr 1dz2 -0.006505 -0.010124 0.028484 -0.013422 -0.025961 -0.033196 1Cr 1dxz -0.014939 -0.026087 0.029166 -0.008600 -0.000931 -0.023665 1Cr 1dyz 0.017745 0.000197 -0.014930 -0.020913 0.018105 0.019297 1Cr 1dx2y2 0.008206 -0.025168 0.042269 0.019802 -0.051515 -0.036899 1Cr 1dxy -0.027774 0.011827 0.010580 -0.033801 0.007601 -0.002400 1Cr 2dz2 -0.002641 -0.012374 0.045156 -0.005154 -0.038357 -0.035941 1Cr 2dxz -0.024662 -0.022302 0.027001 -0.010773 0.000040 -0.018040 1Cr 2dyz 0.026077 -0.003728 -0.015066 -0.015963 0.025506 0.027078 1Cr 2dx2y2 0.010040 -0.037574 0.039558 0.014925 -0.061092 -0.053468 1Cr 2dxy -0.037532 0.009574 0.012220 -0.036223 0.002216 -0.011322 1Cr 3dz2 -0.013929 0.119339 -0.169920 0.180055 0.221880 0.230915 1Cr 3dxz 0.149793 0.079731 0.001417 0.068138 -0.028158 0.102187 1Cr 3dyz -0.182011 0.122948 0.045734 0.566678 -0.299249 -0.208699 1Cr 3dx2y2 -0.028955 0.216043 -0.388035 -0.004453 0.282210 0.269048 1Cr 3dxy 0.120207 -0.030220 -0.179493 0.377643 -0.044470 0.058927 1Cr 4pz 0.252481 -0.117175 -0.441351 0.198260 -0.357326 -0.061592 1Cr 4px -0.278761 0.101757 0.608853 -0.185619 -0.658228 0.020304 1Cr 4py 1.588493 0.283203 0.175184 0.544484 -0.384294 0.167614 1Cr 4dz2 0.402635 0.646254 -0.122571 -0.561419 -0.020545 0.399281 1Cr 4dxz -0.300559 -0.076494 0.614773 -0.069887 0.142305 0.171664 1Cr 4dyz 0.977754 1.237752 0.177972 -1.300991 -0.805308 0.149134 1Cr 4dx2y2 0.169391 0.101718 -0.384699 -0.298451 0.296083 0.118117 1Cr 4dxy -0.068345 0.288345 -0.338699 -0.508332 0.132540 0.217795 1Cr 1f0 -0.004588 -0.002011 -0.003685 -0.000465 -0.000491 -0.001812 1Cr 1f+1 0.003292 0.000252 0.007021 0.001211 -0.000402 -0.000126 1Cr 1f-1 -0.008331 -0.001143 0.002256 -0.002327 0.000022 0.000582 1Cr 1f+2 -0.005432 -0.000385 0.001369 -0.002226 -0.000793 0.001318 1Cr 1f-2 0.003703 0.003030 -0.001306 0.001220 0.000703 0.001168 1Cr 1f+3 -0.002353 0.000198 0.007024 -0.000663 0.001301 0.003455 1Cr 1f-3 -0.000011 0.001909 0.002126 0.000233 0.002474 0.002652 2C 1s 0.001020 -0.004079 -0.004204 -0.004211 0.002005 0.000922 2C 2s 0.001814 -0.012649 -0.012662 -0.007558 0.006085 0.003102 2C 3s -0.007333 0.076427 0.033489 -0.043100 -0.016819 -0.000433 2C 4s 0.004306 -0.116000 0.320366 0.507057 -0.071885 -0.076276 2C 5s 0.825260 3.235584 -1.499001 1.148391 -4.035438 -0.339865 2C 1pz -0.000149 -0.008033 0.021011 -0.051577 0.006586 0.002452 2C 1px 0.018237 0.069955 -0.071861 0.050568 -0.007211 0.034046 2C 1py -0.004963 0.004163 -0.012554 0.011674 -0.042638 -0.016675 2C 2pz -0.017199 -0.317780 0.086546 -0.348813 0.090426 0.097480 2C 2px 0.209067 0.416650 -0.642535 0.447751 -0.059026 0.516455 2C 2py -0.109778 -0.034400 -0.148272 0.201232 -0.152436 -0.227128 2C 3pz -0.202185 1.025525 -0.218737 1.080342 -1.250301 0.073445 2C 3px 0.641366 -1.476400 -0.284690 0.231539 -0.066537 0.255911 2C 3py -0.148482 0.400817 -0.094061 0.648441 0.086910 -0.474080 2C 1dz2 0.001246 0.000164 -0.005973 0.003433 -0.002220 -0.000193 2C 1dxz -0.000918 -0.002626 0.007050 -0.003558 0.002090 -0.001275 2C 1dyz 0.000815 -0.001371 -0.003435 0.004079 -0.001089 0.001207 2C 1dx2y2 0.000112 -0.001996 0.000621 -0.001256 -0.002014 -0.001390 2C 1dxy -0.001561 -0.002607 0.003142 -0.001108 0.002606 -0.002079 2C 2dz2 0.004692 0.068896 -0.051956 0.025358 -0.028566 0.100168 2C 2dxz -0.104121 -0.060143 0.060506 -0.069089 0.013486 -0.215762 2C 2dyz -0.034793 0.007312 -0.032041 0.045168 0.027052 -0.069863 2C 2dx2y2 -0.041659 0.013282 0.018508 0.050409 0.016631 -0.239946 2C 2dxy 0.130087 -0.212871 -0.179248 -0.011939 -0.048161 0.065205 2C 1f0 -0.002322 0.002701 0.002355 0.002582 -0.000020 -0.008475 2C 1f+1 0.000947 0.002057 -0.003955 0.005823 -0.002220 0.001480 2C 1f-1 0.003851 -0.002803 -0.002123 -0.001422 -0.001085 0.002867 2C 1f+2 -0.000008 -0.004669 -0.006406 -0.004660 0.004139 0.002980 2C 1f-2 -0.003121 -0.002296 0.002569 -0.002571 0.001322 -0.005967 2C 1f+3 -0.005921 -0.001903 0.006689 -0.003004 0.000547 -0.010395 2C 1f-3 -0.000477 -0.001613 -0.005701 0.000965 -0.000040 0.000481 3C 1s 0.002288 -0.001969 -0.006132 0.002740 -0.006217 -0.006364 3C 2s 0.008110 -0.003433 -0.018223 0.005661 -0.017032 -0.017271 3C 3s -0.030693 -0.076807 0.044023 -0.031664 0.075180 0.044775 3C 4s -0.152944 0.361057 0.223090 -0.456819 0.319272 0.430115 3C 5s -1.311737 -1.443380 -0.453137 -1.183346 -0.910248 0.098367 3C 1pz 0.002688 0.006387 0.009454 0.036517 -0.006475 0.008777 3C 1px -0.026448 -0.085139 -0.049130 -0.099010 0.063223 0.001017 3C 1py -0.009721 -0.017352 -0.021675 -0.032467 0.051793 0.032130 3C 2pz 0.062176 0.247240 -0.011398 0.342799 -0.111072 -0.231029 3C 2px -0.140654 -0.600270 -0.551976 -0.775277 0.568064 -0.024082 3C 2py -0.278818 -0.147566 -0.095073 -0.373047 0.717298 0.266905 3C 3pz -0.230041 -0.200210 0.186418 -0.884992 0.760605 -0.143556 3C 3px 0.099117 1.217349 -0.783429 0.323945 -0.853206 -0.379541 3C 3py -0.167933 1.057103 -0.102578 1.320267 -0.112773 -0.793884 3C 1dz2 -0.001643 -0.001197 -0.003105 -0.001199 0.000603 -0.000775 3C 1dxz 0.000049 0.003660 0.003309 0.003143 -0.004527 0.002208 3C 1dyz 0.000032 0.003994 0.004679 0.005369 -0.001585 0.001980 3C 1dx2y2 0.000803 0.003222 0.004440 0.003224 -0.002722 0.001359 3C 1dxy -0.001117 -0.004668 -0.001884 -0.002617 0.002115 -0.001474 3C 2dz2 -0.036494 -0.019084 0.026572 -0.007116 0.146341 0.016299 3C 2dxz 0.108258 -0.098228 0.062444 0.028972 -0.282593 0.012504 3C 2dyz -0.024820 0.086810 0.131350 0.066773 0.051664 0.011159 3C 2dx2y2 -0.048470 0.126297 -0.130709 0.033977 -0.178312 -0.067792 3C 2dxy 0.072496 -0.167198 0.104387 -0.068788 -0.077348 0.214709 3C 1f0 0.002122 -0.005530 0.001787 -0.006988 -0.006461 0.007093 3C 1f+1 -0.002462 0.001351 -0.005014 -0.001482 0.004584 -0.003303 3C 1f-1 -0.002165 0.001683 -0.000604 -0.003826 0.008726 -0.001697 3C 1f+2 0.004060 -0.007647 -0.004298 -0.004665 0.004087 -0.001612 3C 1f-2 0.004904 -0.005225 -0.007297 -0.001033 -0.005839 -0.004460 3C 1f+3 0.007056 -0.009559 -0.002375 -0.003421 -0.010613 -0.000682 3C 1f-3 0.004593 0.000721 0.003355 0.008065 -0.010412 -0.001191 4C 1s -0.003499 -0.002689 0.001706 0.007394 -0.004985 -0.000694 4C 2s -0.008306 -0.005062 0.003618 0.015733 -0.011403 -0.001815 4C 3s 0.206203 -0.087027 -0.030849 -0.012840 0.026254 -0.007666 4C 4s -1.476607 1.012329 0.024757 -0.042087 -0.152123 0.104553 4C 5s -3.124110 -1.991141 1.102898 1.475195 1.719200 0.680189 4C 1pz 0.053562 -0.020332 -0.014872 -0.033398 0.003668 0.000509 4C 1px -0.057262 -0.043059 0.102719 -0.051033 0.050942 -0.002785 4C 1py -0.004010 0.017292 0.030224 -0.038837 0.024218 0.006836 4C 2pz -0.184332 -0.135042 -0.067149 -0.036604 0.075425 -0.024936 4C 2px -0.548850 0.625678 0.187686 0.005975 -0.040347 0.321691 4C 2py -0.339208 0.197309 0.093285 -0.029085 0.020518 0.071232 4C 3pz -1.011457 0.605298 -1.182485 3.737689 -1.743658 -0.483918 4C 3px -1.245262 2.069423 1.122856 0.024513 -0.864151 0.419445 4C 3py -0.784521 0.651612 0.024957 2.244368 -1.628201 0.152677 4C 1dz2 0.009460 -0.009348 0.000114 -0.000359 -0.001389 -0.004724 4C 1dxz -0.000995 0.010471 0.010266 -0.001689 -0.005231 0.000538 4C 1dyz -0.002223 0.004551 0.000938 -0.005847 -0.002796 -0.003557 4C 1dx2y2 -0.017127 0.009818 0.003299 0.005275 -0.000517 -0.006366 4C 1dxy -0.006047 0.014821 -0.000981 0.000682 -0.003837 0.014138 4C 2dz2 0.126351 -0.048490 -0.030534 0.023928 0.113032 -0.003253 4C 2dxz 0.031441 0.205473 -0.138979 0.065019 -0.042700 0.076817 4C 2dyz -0.054343 0.058736 0.030815 0.112516 0.007462 -0.032184 4C 2dx2y2 -0.242446 0.053119 0.033000 0.002769 -0.009126 0.054990 4C 2dxy -0.183266 0.162760 -0.080455 0.091066 -0.029480 0.076448 4C 1f0 0.009467 -0.003247 -0.004333 0.000804 0.000848 -0.005551 4C 1f+1 0.025684 -0.005838 -0.000780 0.002418 -0.000646 0.002988 4C 1f-1 0.008416 -0.012036 -0.003229 0.003441 0.001148 -0.000530 4C 1f+2 -0.013773 -0.003359 0.005871 -0.004375 0.002347 0.001809 4C 1f-2 -0.006434 0.010228 -0.001872 0.004275 0.001703 0.004947 4C 1f+3 -0.001476 -0.006388 0.008069 0.000378 0.002820 -0.007158 4C 1f-3 0.028028 -0.017402 0.000667 -0.004536 0.004720 -0.008246 5C 1s 0.003443 0.000252 0.004868 -0.005385 -0.001669 -0.002651 5C 2s 0.007310 -0.001331 0.011007 -0.012797 -0.003256 -0.005947 5C 3s -0.133996 0.126985 -0.067134 0.149250 -0.070531 -0.009862 5C 4s 0.956117 -1.006621 0.164507 -0.967173 0.787567 0.356695 5C 5s 3.493544 0.649085 1.122429 -1.604804 0.037137 -0.990114 5C 1pz -0.052138 0.032007 -0.026029 0.022474 -0.014100 -0.012162 5C 1px 0.093079 0.072908 0.108619 0.151720 -0.034633 0.036922 5C 1py 0.046128 -0.009234 -0.001060 -0.015298 -0.023607 -0.010870 5C 2pz -0.042572 0.093638 -0.093468 -0.135767 -0.072598 -0.070888 5C 2px 0.838973 -0.510690 0.326834 0.326053 0.325271 0.056867 5C 2py -0.153460 0.039774 0.048681 0.189387 0.066109 0.055330 5C 3pz 0.625610 -0.409196 -0.859339 -2.778761 -0.566376 0.016110 5C 3px 0.847566 -1.228582 1.620440 -1.311118 0.829353 0.736063 5C 3py -0.774918 0.014313 0.604102 3.226123 0.011422 0.321517 5C 1dz2 -0.007281 0.008950 -0.000035 0.000657 -0.004550 -0.003348 5C 1dxz 0.002602 -0.006744 0.010735 0.006971 -0.009620 0.001384 5C 1dyz 0.001402 0.002777 0.000795 0.003137 0.001774 -0.000752 5C 1dx2y2 0.019493 -0.014279 0.004691 -0.005640 0.010290 0.005102 5C 1dxy 0.001735 0.003524 -0.006292 -0.007031 -0.012040 -0.000663 5C 2dz2 -0.205779 0.134693 -0.040852 0.090838 0.003086 0.069693 5C 2dxz -0.024802 -0.119177 -0.095188 0.028159 0.091392 -0.017621 5C 2dyz -0.022684 -0.041066 -0.009652 0.179883 -0.057696 -0.099822 5C 2dx2y2 0.251470 -0.178979 0.054964 -0.023309 0.064666 -0.112287 5C 2dxy -0.047142 0.165214 0.130014 0.065051 -0.144947 0.003604 5C 1f0 -0.001593 -0.007383 -0.001827 0.006602 -0.000174 0.001581 5C 1f+1 -0.021785 0.016836 -0.000166 0.009422 -0.005983 0.000358 5C 1f-1 0.004531 -0.006189 0.001417 0.000317 0.005295 -0.000343 5C 1f+2 -0.001065 0.001943 0.005761 0.000860 0.004132 0.004446 5C 1f-2 -0.000322 0.006295 0.007140 -0.010093 -0.003453 0.003798 5C 1f+3 -0.020620 0.015023 -0.002348 0.007599 -0.013621 0.004734 5C 1f-3 0.020137 -0.011928 0.008424 -0.012004 0.005488 0.002559 6C 1s 0.003498 0.000022 -0.004795 -0.005419 0.001677 0.002681 6C 2s 0.007290 0.001910 -0.010833 -0.012866 0.003278 0.005968 6C 3s -0.124304 -0.137301 0.064412 0.149339 0.069858 0.031382 6C 4s 0.876134 1.079928 -0.145962 -0.965442 -0.783006 -0.524015 6C 5s 3.545688 -0.376828 -1.082494 -1.612846 -0.028853 0.524303 6C 1pz 0.049618 0.035907 -0.025369 -0.022651 -0.014065 -0.011350 6C 1px -0.099054 0.065744 0.108968 -0.150632 -0.034813 0.038345 6C 1py -0.045283 -0.012688 -0.001563 0.015203 -0.023740 -0.012708 6C 2pz 0.036256 0.096159 -0.094646 0.135429 -0.073196 -0.021617 6C 2px -0.801080 -0.572102 0.323442 -0.325139 0.323922 0.040141 6C 2py 0.149232 0.052143 0.051593 -0.188763 0.066902 0.006539 6C 3pz -0.583093 -0.456793 -0.884748 2.773487 -0.564340 -0.186671 6C 3px -0.762932 -1.293687 1.601779 1.321478 0.827353 0.694490 6C 3py 0.766910 0.075203 0.633112 -3.221569 0.010189 0.569058 6C 1dz2 -0.006567 -0.009485 -0.000045 0.000625 0.004537 0.004108 6C 1dxz 0.002150 0.006916 -0.010779 0.006897 0.009616 0.000129 6C 1dyz 0.001635 -0.002678 -0.000820 0.003130 -0.001784 0.001332 6C 1dx2y2 0.018379 0.015738 -0.004488 -0.005638 -0.010240 -0.006014 6C 1dxy 0.001920 -0.003368 0.006358 -0.006997 0.012047 0.000145 6C 2dz2 -0.195519 -0.150402 0.038875 0.090552 -0.003401 -0.069207 6C 2dxz -0.034085 0.116455 0.094411 0.029213 -0.091797 0.049278 6C 2dyz -0.025342 0.038857 0.007578 0.180112 0.057502 0.110905 6C 2dx2y2 0.238058 0.197514 -0.053015 -0.023416 -0.064043 0.093533 6C 2dxy -0.033970 -0.167877 -0.130408 0.063288 0.145131 -0.025846 6C 1f0 0.002149 -0.007212 -0.001739 -0.006630 -0.000157 -0.000083 6C 1f+1 0.020441 0.018465 0.000091 -0.009367 -0.005928 -0.001437 6C 1f-1 -0.004075 -0.006515 0.001395 -0.000336 0.005300 -0.001028 6C 1f+2 0.000887 0.002009 0.005743 -0.000805 0.004120 0.005346 6C 1f-2 -0.000158 0.006226 0.006994 0.010173 -0.003501 0.007387 6C 1f+3 0.019471 0.016583 -0.002114 -0.007569 -0.013552 0.002744 6C 1f-3 -0.019216 -0.013465 0.008153 0.012038 0.005423 0.004614 7C 1s -0.003698 0.002408 -0.001775 0.007384 0.004989 -0.000023 7C 2s -0.008672 0.004402 -0.003761 0.015711 0.011415 0.000131 7C 3s 0.198665 0.102602 0.031902 -0.012648 -0.026257 -0.002038 7C 4s -1.393873 -1.123070 -0.031926 -0.041709 0.151772 0.019767 7C 5s -3.259394 1.737821 -1.140689 1.467961 -1.727006 -0.171286 7C 1pz -0.051709 -0.024350 -0.015384 0.033197 0.003707 -0.002971 7C 1px 0.059571 -0.038605 0.102746 0.051812 0.051035 -0.000153 7C 1py 0.002453 0.017436 0.030035 0.039122 0.024272 0.008960 7C 2pz 0.193913 -0.120555 -0.066056 0.035468 0.075820 -0.096766 7C 2px 0.500386 0.667637 0.191039 -0.003156 -0.039738 0.359835 7C 2py 0.322900 0.222984 0.095333 0.030173 0.021073 0.054496 7C 3pz 0.972353 0.680001 -1.151993 -3.749502 -1.749009 -0.165828 7C 3px 1.079989 2.160311 1.129390 -0.015070 -0.864310 0.565025 7C 3py 0.735773 0.711015 0.043601 -2.245068 -1.630561 0.340075 7C 1dz2 0.008745 0.010066 -0.000042 -0.000350 0.001396 0.004436 7C 1dxz -0.000151 -0.010529 -0.010241 -0.001792 0.005239 -0.002748 7C 1dyz -0.001856 -0.004694 -0.000901 -0.005848 0.002796 0.003242 7C 1dx2y2 -0.016274 -0.011109 -0.003440 0.005247 0.000503 0.007537 7C 1dxy -0.004956 -0.015280 0.000958 0.000673 0.003837 -0.013882 7C 2dz2 0.122654 0.058336 0.031306 0.024447 -0.112421 -0.006628 7C 2dxz 0.045306 -0.202950 0.138748 0.065416 0.042778 -0.104796 7C 2dyz -0.049239 -0.062593 -0.031800 0.112258 -0.007295 0.021422 7C 2dx2y2 -0.237825 -0.071997 -0.034629 0.002743 0.008818 -0.031057 7C 2dxy -0.171329 -0.176720 0.078554 0.091414 0.029312 -0.072514 7C 1f0 -0.009178 -0.003967 -0.004388 -0.000834 0.000839 -0.004408 7C 1f+1 -0.025143 -0.007796 -0.000925 -0.002405 -0.000672 0.005390 7C 1f-1 -0.007460 -0.012655 -0.003246 -0.003477 0.001144 -0.000863 7C 1f+2 0.013922 -0.002303 0.005917 0.004379 0.002356 -0.001008 7C 1f-2 0.005676 0.010722 -0.001794 -0.004266 0.001706 0.005132 7C 1f+3 0.001855 -0.006279 0.008083 -0.000337 0.002824 -0.007994 7C 1f-3 -0.026680 -0.019554 0.000463 0.004515 0.004683 -0.007070 8C 1s 0.002093 0.002119 0.006100 0.002783 0.006218 0.006427 8C 2s 0.007710 0.003987 0.018161 0.005793 0.017034 0.017618 8C 3s -0.036186 0.074452 -0.043764 -0.031851 -0.075181 -0.045436 8C 4s -0.123976 -0.370659 -0.219323 -0.458397 -0.319915 -0.410722 8C 5s -1.425729 1.340266 0.447662 -1.183625 0.905084 0.380101 8C 1pz -0.003187 0.006240 0.009742 -0.036302 -0.006538 0.010341 8C 1px 0.033206 -0.082935 -0.049667 0.098443 0.063372 -0.006591 8C 1py 0.011251 -0.016523 -0.021887 0.032284 0.051825 0.030796 8C 2pz -0.081335 0.242665 -0.008612 -0.341738 -0.111604 -0.204579 8C 2px 0.189711 -0.587579 -0.556109 0.769362 0.569474 -0.094930 8C 2py 0.289973 -0.126047 -0.096610 0.371893 0.717844 0.250960 8C 3pz 0.241398 -0.183580 0.180496 0.885014 0.761318 -0.191965 8C 3px -0.185719 1.209350 -0.780170 -0.327466 -0.852738 -0.456550 8C 3py 0.083857 1.068671 -0.090124 -1.320134 -0.113648 -0.685130 8C 1dz2 -0.001750 0.001071 0.003098 -0.001166 -0.000609 0.000903 8C 1dxz 0.000341 -0.003636 -0.003329 0.003111 0.004528 -0.002314 8C 1dyz 0.000366 -0.003978 -0.004711 0.005321 0.001596 -0.002641 8C 1dx2y2 0.001074 -0.003138 -0.004452 0.003183 0.002728 -0.001868 8C 1dxy -0.001475 0.004583 0.001894 -0.002591 -0.002121 0.001542 8C 2dz2 -0.037558 0.016360 -0.026544 -0.007010 -0.146591 -0.022168 8C 2dxz 0.100433 0.106428 -0.061966 0.028639 0.282718 -0.015188 8C 2dyz -0.016961 -0.088278 -0.131804 0.065510 -0.051455 -0.027441 8C 2dx2y2 -0.039742 -0.129701 0.129837 0.034845 0.178133 0.065156 8C 2dxy 0.059441 0.172705 -0.102937 -0.069308 0.077315 -0.201265 8C 1f0 -0.001672 -0.005703 0.001701 0.006983 -0.006454 0.006575 8C 1f+1 0.002374 0.001547 -0.005005 0.001444 0.004588 -0.003210 8C 1f-1 0.002015 0.001837 -0.000619 0.003818 0.008732 -0.001703 8C 1f+2 -0.003443 -0.007925 -0.004355 0.004618 0.004085 -0.002188 8C 1f-2 -0.004435 -0.005572 -0.007319 0.000968 -0.005841 -0.004779 8C 1f+3 -0.006271 -0.010077 -0.002438 0.003382 -0.010612 -0.001409 8C 1f-3 -0.004658 0.000370 0.003386 -0.008038 -0.010419 -0.001000 9C 1s 0.000676 0.004142 0.004226 -0.004185 -0.002021 0.000520 9C 2s 0.000750 0.012733 0.012682 -0.007482 -0.006129 0.000791 9C 3s -0.001202 -0.076656 -0.033036 -0.043290 0.016918 -0.004792 9C 4s -0.002342 0.116008 -0.323319 0.505209 0.072880 -0.035067 9C 5s 1.052474 -3.153812 1.503679 1.163869 4.043430 -0.209239 9C 1pz 0.000618 -0.008029 0.020631 0.051659 0.006662 -0.000074 9C 1px -0.022925 0.068596 -0.071665 -0.051021 -0.007304 0.035870 9C 1py 0.004756 0.004472 -0.012410 -0.011783 -0.042657 -0.016442 9C 2pz 0.041132 -0.315379 0.084611 0.349085 0.091404 0.046216 9C 2px -0.234092 0.401288 -0.640671 -0.451573 -0.059748 0.515029 9C 2py 0.113079 -0.025809 -0.145430 -0.201942 -0.152070 -0.245676 9C 3pz 0.127142 1.037970 -0.211957 -1.081915 -1.252855 0.229827 9C 3px -0.524812 -1.522554 -0.286912 -0.234876 -0.067611 0.241380 9C 3py 0.116446 0.410311 -0.089784 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0.003555 0.003280 -0.011955 4C 2dz2 0.077378 0.171683 -0.076641 0.089015 -0.049117 -0.063173 4C 2dxz 0.234165 0.070447 -0.180967 0.056487 -0.045776 0.245139 4C 2dyz 0.086682 -0.000139 0.063563 0.095284 0.028442 -0.078772 4C 2dx2y2 -0.190609 -0.035768 0.172767 -0.242051 0.090771 -0.127751 4C 2dxy -0.026720 -0.090936 0.045414 -0.110100 0.042113 0.012116 4C 1f0 0.008966 0.004064 -0.012630 0.001909 -0.004830 0.008508 4C 1f+1 0.019721 0.007663 -0.023817 0.012846 -0.004027 0.016381 4C 1f-1 -0.002769 -0.001621 -0.009877 -0.000207 0.000008 0.006172 4C 1f+2 -0.023113 -0.002037 0.022394 -0.010077 0.005320 -0.018674 4C 1f-2 0.001863 -0.000523 0.000393 -0.000581 -0.000951 0.005457 4C 1f+3 -0.007271 0.000435 0.005610 -0.000061 -0.001671 -0.004210 4C 1f-3 0.008956 0.010232 -0.017524 0.013029 -0.006865 0.006033 5C 1s -0.000574 0.004749 0.003369 -0.004520 -0.011565 0.004157 5C 2s -0.000968 0.010924 0.009982 -0.011079 -0.026033 0.008478 5C 3s -0.167222 -0.008949 -0.240883 0.028769 0.141215 0.047968 5C 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0.001986 0.013309 -0.005263 5C 2dz2 0.004536 0.121708 -0.095557 0.084644 -0.011481 0.023498 5C 2dxz -0.257787 0.096506 -0.128814 0.100954 0.068975 0.043552 5C 2dyz -0.091932 -0.042180 -0.085961 -0.053527 0.136911 0.038007 5C 2dx2y2 0.137510 -0.042763 0.125614 0.143098 -0.017367 0.027479 5C 2dxy 0.180647 -0.002937 0.103268 -0.022847 -0.030247 -0.035039 5C 1f0 -0.013358 0.003609 -0.005365 0.001657 0.000705 -0.000218 5C 1f+1 -0.013844 0.003848 -0.014315 -0.003325 0.003389 0.003181 5C 1f-1 -0.005681 -0.001554 0.001023 -0.003296 0.000675 0.001850 5C 1f+2 0.007376 0.004551 0.007171 0.002921 -0.005639 0.000115 5C 1f-2 0.029189 -0.000914 0.016573 -0.003807 -0.010878 -0.007206 5C 1f+3 -0.015028 0.003426 -0.016177 -0.002600 0.009273 0.002195 5C 1f-3 0.016081 -0.003403 0.017804 0.000238 -0.005755 -0.003849 6C 1s -0.000249 -0.004766 0.003367 0.004277 -0.011657 0.004150 6C 2s -0.000243 -0.010965 0.009977 0.010527 -0.026262 0.008480 6C 3s -0.164676 0.009268 -0.241078 -0.025447 0.141754 0.049139 6C 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-0.001685 0.013337 -0.005180 6C 2dz2 -0.003597 -0.121584 -0.095844 -0.084365 -0.009337 0.020090 6C 2dxz -0.253791 -0.096319 -0.129421 -0.099000 0.070932 0.045886 6C 2dyz -0.079331 0.042321 -0.085966 0.056179 0.135459 0.041055 6C 2dx2y2 0.149906 0.042488 0.126235 -0.143501 -0.014420 0.023879 6C 2dxy 0.179048 0.002551 0.103821 0.022126 -0.030447 -0.039904 6C 1f0 0.013459 0.003601 0.005393 0.001642 -0.000737 0.000109 6C 1f+1 0.013754 0.003842 0.014327 -0.003413 -0.003325 -0.003180 6C 1f-1 0.005607 -0.001555 -0.001013 -0.003292 -0.000596 -0.002039 6C 1f+2 -0.006793 0.004558 -0.007172 0.003042 0.005553 0.000081 6C 1f-2 -0.028524 -0.000894 -0.016612 -0.003551 0.010930 0.007559 6C 1f+3 0.015475 0.003412 0.016214 -0.002824 -0.009221 -0.002339 6C 1f-3 -0.015644 -0.003380 -0.017828 0.000392 0.005751 0.003922 7C 1s 0.006036 -0.001218 -0.001193 -0.003530 0.003306 -0.005479 7C 2s 0.014095 -0.002102 -0.000535 -0.007810 0.006680 -0.012420 7C 3s 0.080759 -0.053836 -0.242928 -0.068482 -0.030195 0.166802 7C 4s -1.030722 0.329930 1.905409 0.394211 0.156978 -1.324751 7C 5s -4.109852 1.520090 0.901002 2.684002 0.165649 -1.519825 7C 1pz 0.028734 0.026423 0.060950 0.009056 0.004677 -0.019546 7C 1px -0.023082 -0.024473 -0.086881 0.015325 0.006160 0.041054 7C 1py -0.018509 0.004463 0.007137 -0.001904 -0.003694 -0.003791 7C 2pz 0.586922 -0.155868 -0.245004 -0.336300 0.052603 0.033429 7C 2px -0.300499 -0.084194 -0.299238 0.028435 -0.053116 0.128169 7C 2py 0.135661 -0.156308 -0.277153 -0.092569 -0.008844 0.083471 7C 3pz -2.627830 0.199427 0.212603 0.598033 -2.346709 1.024490 7C 3px -1.204144 1.813161 -0.575180 0.394755 -0.707078 2.187120 7C 3py -1.526223 0.225454 -0.245426 0.904884 -1.795525 1.701650 7C 1dz2 0.002407 -0.000095 -0.003681 0.002695 0.001803 0.001430 7C 1dxz 0.018165 -0.007290 -0.000859 -0.005814 0.002545 -0.007396 7C 1dyz 0.002829 -0.000159 0.005794 -0.001865 -0.000181 -0.004703 7C 1dx2y2 -0.009098 -0.000662 0.013305 0.000868 -0.006489 -0.002975 7C 1dxy -0.003048 0.000007 0.006141 -0.003519 0.003348 -0.011802 7C 2dz2 0.077105 -0.171475 -0.077640 -0.089902 -0.047435 -0.058599 7C 2dxz 0.223470 -0.069811 -0.181010 -0.057333 -0.044124 0.239657 7C 2dyz 0.089951 0.000168 0.063646 -0.094966 0.030544 -0.080403 7C 2dx2y2 -0.195800 0.035459 0.172631 0.243584 0.085275 -0.123131 7C 2dxy -0.035752 0.090825 0.045725 0.110469 0.040063 0.009280 7C 1f0 -0.009575 0.004029 0.012632 0.001970 0.004780 -0.008401 7C 1f+1 -0.019220 0.007594 0.023846 0.012864 0.003744 -0.016326 7C 1f-1 0.002706 -0.001634 0.009870 -0.000224 -0.000015 -0.006114 7C 1f+2 0.023182 -0.001975 -0.022367 -0.010158 -0.005074 0.018221 7C 1f-2 -0.001273 -0.000519 -0.000393 -0.000542 0.000954 -0.005378 7C 1f+3 0.006355 0.000458 -0.005614 -0.000034 0.001691 0.004030 7C 1f-3 -0.009875 0.010197 0.017572 0.013118 0.006607 -0.006341 8C 1s 0.000062 0.011309 -0.002161 -0.004338 0.022640 -0.003653 8C 2s -0.001264 0.030409 -0.008392 -0.012310 0.062387 -0.009524 8C 3s 0.000792 -0.038655 0.075288 -0.002222 -0.120943 0.000279 8C 4s -0.188446 -1.036760 -0.317365 0.473809 -1.672799 0.287328 8C 5s -3.895878 -0.024260 3.506355 -0.648227 -2.435538 2.221403 8C 1pz -0.011819 -0.016015 -0.009640 0.018203 -0.016473 -0.006659 8C 1px 0.061604 0.006343 0.010007 0.030712 0.010925 -0.001688 8C 1py 0.012800 0.025049 0.030676 -0.005881 0.038802 -0.012105 8C 2pz -0.229248 -0.291376 0.013237 0.150712 -0.452075 -0.062281 8C 2px 0.566111 -0.047172 0.370007 0.266469 -0.253830 -0.065030 8C 2py 0.146933 0.383483 0.150751 0.001117 0.656570 -0.181567 8C 3pz 0.404548 0.584628 -0.658978 -0.244419 1.997962 -0.586017 8C 3px 0.592277 -0.477606 0.274617 0.038751 -0.936218 -0.084443 8C 3py -0.962699 -0.840362 0.864154 -0.219236 -1.847903 0.090277 8C 1dz2 -0.000876 0.002677 -0.001073 0.001927 0.001305 0.000958 8C 1dxz 0.000762 -0.000270 0.002471 0.003745 0.000305 -0.001701 8C 1dyz 0.005223 -0.002388 0.000147 0.000302 -0.000193 -0.001798 8C 1dx2y2 0.004041 0.001234 0.002090 0.003373 -0.001948 0.000466 8C 1dxy -0.000386 0.002285 0.000058 0.000847 -0.000230 0.000411 8C 2dz2 0.047132 0.032692 -0.002974 0.088084 -0.152207 0.143901 8C 2dxz 0.021516 0.074727 0.094723 0.004806 0.180992 -0.131870 8C 2dyz 0.130383 -0.074965 0.007582 0.037735 -0.177948 0.029696 8C 2dx2y2 0.032268 0.051303 -0.121665 0.063396 0.166938 0.011627 8C 2dxy -0.126770 -0.144787 0.100065 0.025694 -0.184428 -0.113723 8C 1f0 0.004722 0.006424 -0.002440 -0.001883 0.006137 0.004779 8C 1f+1 -0.001003 -0.001794 0.001734 0.002566 -0.002304 -0.002871 8C 1f-1 -0.000080 0.000351 0.002069 -0.003340 0.007677 -0.005456 8C 1f+2 0.004704 -0.005889 -0.000564 0.007643 -0.009615 0.001533 8C 1f-2 0.002239 -0.013225 0.000899 0.007086 -0.027402 0.006426 8C 1f+3 0.005881 -0.006341 -0.003990 0.001558 -0.013266 0.007095 8C 1f-3 -0.001602 -0.003866 -0.003594 0.000049 -0.005274 0.002120 9C 1s -0.011979 0.009835 0.001149 0.015048 -0.003330 0.016567 9C 2s -0.032321 0.026067 0.000119 0.038175 -0.009215 0.046357 9C 3s 0.042002 -0.017673 0.072859 -0.005024 0.026540 -0.101863 9C 4s 0.930436 -0.960603 -0.480410 -1.450859 0.208501 -1.336905 9C 5s 4.439894 0.054667 0.713009 0.870474 3.440849 0.555303 9C 1pz 0.020585 -0.008393 -0.017883 -0.041610 -0.012471 0.002755 9C 1px -0.011769 -0.016616 0.033619 0.007298 -0.016344 -0.003095 9C 1py -0.002740 -0.022953 -0.018065 -0.008553 -0.010935 -0.026028 9C 2pz 0.421332 -0.178732 -0.042062 -0.450662 -0.049119 -0.155031 9C 2px 0.053703 -0.207829 0.453001 -0.013865 -0.119335 -0.318347 9C 2py 0.135710 -0.306478 -0.003776 -0.150641 0.151791 -0.618516 9C 3pz -1.265057 0.371510 -0.327357 0.682454 -1.061239 1.165125 9C 3px 0.156729 -0.231856 0.529605 0.349014 -0.026039 -0.608714 9C 3py -1.120160 0.516625 0.164562 0.548602 -0.078058 0.240561 9C 1dz2 -0.000043 0.005226 -0.002055 -0.000283 -0.000005 0.005372 9C 1dxz -0.000092 -0.002255 0.003011 -0.000051 -0.000780 -0.001837 9C 1dyz 0.000148 0.001740 -0.002546 0.000455 0.000209 0.004389 9C 1dx2y2 -0.001235 0.004752 0.001751 -0.000911 0.001987 0.000258 9C 1dxy 0.000920 -0.002571 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35O 1f+1 0.000375 0.000946 0.002187 0.001537 0.000347 -0.001296 35O 1f-1 -0.000949 0.000633 0.000373 0.000626 -0.000375 0.001753 35O 1f+2 -0.000284 -0.000519 -0.000259 -0.000606 0.000169 0.000209 35O 1f-2 0.000602 0.000864 -0.000529 0.000188 -0.000775 0.002091 35O 1f+3 -0.000170 0.001010 0.001471 -0.000457 -0.000450 0.000370 35O 1f-3 -0.000001 0.000224 0.004003 0.001285 0.000875 -0.003326 222 223 224 225 226 227 0.71005 0.71735 0.71884 0.73208 0.73689 0.74589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.002513 0.001855 -0.004702 -0.000903 0.000513 0.000569 0Cr 2s 0.014317 -0.011596 0.022657 0.003674 -0.002685 -0.003001 0Cr 3s -0.010181 0.005820 -0.026528 -0.006285 0.002178 0.002772 0Cr 4s -0.133574 0.123021 -0.209921 -0.030109 -0.001762 0.028448 0Cr 5s 1.112820 -1.248430 1.415262 -0.428909 0.292541 0.214675 0Cr 6s -0.317443 -0.842740 0.730467 0.769632 0.521523 -0.472676 0Cr 1pz 0.008568 0.006245 -0.009117 0.000715 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0.098802 -0.123560 -0.203041 -0.056964 0.002496 -0.108972 4C 1f0 0.002596 -0.005261 0.012144 -0.001954 -0.007490 -0.000065 4C 1f+1 0.000718 0.002119 0.023353 0.007820 -0.003334 -0.001593 4C 1f-1 0.001119 -0.001417 0.006627 -0.001808 0.001689 0.003574 4C 1f+2 -0.013527 0.006376 -0.015282 -0.007524 0.005274 0.004387 4C 1f-2 0.002580 -0.003440 -0.003522 0.001853 -0.003333 -0.006177 4C 1f+3 -0.005686 0.005680 -0.001232 -0.003732 0.007607 0.007485 4C 1f-3 -0.011537 0.006132 0.021760 0.002740 0.009371 0.008323 5C 1s -0.000252 -0.002246 0.006960 0.004162 -0.011552 -0.005488 5C 2s -0.001218 -0.004425 0.013789 0.009177 -0.028439 -0.012486 5C 3s -0.031298 0.021153 0.221435 0.086479 0.068850 0.082617 5C 4s 0.232968 -0.596605 -2.123581 -1.005102 0.280375 -0.377100 5C 5s 0.942093 2.418280 -0.465016 -0.813217 2.767556 -0.087067 5C 1pz -0.000303 -0.029309 0.046481 -0.053529 0.060480 0.048887 5C 1px 0.053222 -0.025861 -0.008209 0.085780 -0.074753 0.000085 5C 1py -0.015995 0.021115 -0.035228 0.002338 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34O 2dxz -0.003986 0.011025 0.002451 -0.003199 -0.000939 0.012681 34O 2dyz -0.001771 -0.008138 0.021655 0.017430 0.009254 -0.023624 34O 2dx2y2 0.007723 0.031388 0.008371 -0.009616 -0.003121 0.030595 34O 2dxy 0.007349 -0.011666 -0.020692 0.003829 0.016553 -0.013096 34O 1f0 0.000009 0.001124 0.001707 0.000136 0.000320 -0.001508 34O 1f+1 0.001055 0.000410 -0.000702 0.000640 -0.000060 -0.000720 34O 1f-1 -0.000465 -0.000130 0.000145 0.000119 0.000331 -0.000468 34O 1f+2 0.000499 0.000418 -0.001237 0.000461 0.000650 0.001509 34O 1f-2 -0.000272 0.000725 0.001016 0.000705 0.001184 -0.001051 34O 1f+3 -0.001074 -0.001354 -0.002491 0.000512 -0.000383 -0.001785 34O 1f-3 -0.000812 0.000317 0.001829 0.000896 0.000702 -0.002059 35O 1s -0.003113 -0.006947 0.007533 0.005021 0.003503 0.005428 35O 2s -0.007217 -0.016284 0.017047 0.009785 0.008776 0.012544 35O 3s -0.002288 0.011273 -0.007734 0.026390 -0.018548 -0.006879 35O 4s 0.101352 0.105170 -0.183443 -0.280500 -0.039336 -0.143520 35O 5s 1.226096 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0.000020 0Cr 2s 0.005348 0.027618 -0.011612 -0.028468 0.004559 -0.001335 0Cr 3s -0.008692 -0.034466 0.020816 0.012015 -0.002411 -0.002083 0Cr 4s -0.036337 -0.253551 0.079676 0.296803 -0.048916 0.017209 0Cr 5s 0.157160 2.255521 0.044174 -2.919695 0.382963 -0.144785 0Cr 6s 0.066532 -0.395584 -0.421871 -0.335010 0.156847 -0.078701 0Cr 1pz -0.000287 -0.007480 -0.013210 -0.015768 -0.002258 -0.002714 0Cr 1px -0.003787 -0.019326 0.019647 -0.004395 0.000171 0.001696 0Cr 1py -0.018774 0.004606 -0.002764 -0.000637 -0.003859 -0.004283 0Cr 2pz -0.000336 0.023964 0.041034 0.046031 0.007297 0.009450 0Cr 2px 0.013995 0.056756 -0.065936 0.015710 -0.000905 -0.006226 0Cr 2py 0.055633 -0.015629 0.005280 0.004619 0.013416 0.015308 0Cr 3pz 0.003781 0.001225 0.037315 0.079286 -0.002348 -0.001604 0Cr 3px -0.030360 0.090248 0.052279 -0.034609 0.007260 0.001345 0Cr 3py 0.067401 0.009293 0.043825 -0.033038 -0.019283 0.022900 0Cr 1dz2 0.020837 -0.041018 0.028105 -0.013018 0.017349 0.014278 0Cr 1dxz -0.005717 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0.001739 1Cr 1dyz 0.022756 -0.017159 0.011994 -0.002954 -0.035447 -0.008325 1Cr 1dx2y2 0.062230 -0.061877 0.008310 -0.008509 -0.036569 0.003391 1Cr 1dxy -0.083029 0.001810 -0.063408 0.003544 0.091057 -0.018615 1Cr 2dz2 0.021748 0.033625 0.035522 0.032397 -0.027369 0.020368 1Cr 2dxz -0.022172 -0.094487 -0.051642 0.013682 0.024521 0.006205 1Cr 2dyz 0.030060 -0.033311 0.019973 0.004595 -0.070222 0.003678 1Cr 2dx2y2 0.075324 -0.059292 0.017331 -0.061087 -0.042085 -0.005687 1Cr 2dxy -0.130854 -0.006783 -0.098246 -0.011177 0.079709 0.006923 1Cr 3dz2 -0.060267 -0.391294 -0.246524 -0.595141 0.367432 -0.352271 1Cr 3dxz 0.024303 0.601638 0.592029 -0.425253 -0.274812 0.042121 1Cr 3dyz 0.002726 0.100069 -0.116190 -0.427996 1.012515 -0.576371 1Cr 3dx2y2 -0.439830 0.550813 -0.249260 0.886625 0.430234 -0.118269 1Cr 3dxy 1.045298 0.101364 0.566926 0.144642 -0.410583 -0.077261 1Cr 4pz -0.517448 0.371434 1.198229 -1.385000 0.330052 0.490875 1Cr 4px -0.355037 -1.368170 0.486554 1.272867 -0.103265 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3s -0.016175 0.064852 0.045743 -0.011794 0.066114 0.063563 2C 4s 0.232105 1.218807 0.809756 -0.563858 -1.595841 0.957203 2C 5s -2.871556 8.515627 4.518635 -3.402859 -2.980505 7.571531 2C 1pz -0.022784 0.070436 0.010194 -0.024274 0.047237 0.053217 2C 1px -0.025755 0.003703 0.011200 -0.001064 -0.029916 -0.067255 2C 1py -0.025851 -0.002932 -0.007225 0.019966 -0.010144 0.009836 2C 2pz -0.129404 0.213746 -0.193855 -0.090579 0.359043 -0.004982 2C 2px -0.056111 -0.196202 0.135461 0.088973 -0.322089 -0.821589 2C 2py -0.074432 -0.381431 -0.351691 0.343660 -0.195650 -0.349372 2C 3pz -0.756035 1.700092 0.810024 -1.334880 -0.409172 1.858093 2C 3px -0.079850 0.105213 0.213625 0.495018 -1.076352 -0.263618 2C 3py -0.151840 1.091403 0.304286 -0.023135 -0.886196 0.491037 2C 1dz2 -0.004249 -0.004111 -0.002820 -0.002490 -0.002583 -0.003438 2C 1dxz 0.000061 -0.003013 -0.004223 -0.001066 0.004282 0.004303 2C 1dyz -0.000050 -0.003248 -0.001896 0.003770 -0.000636 -0.004619 2C 1dx2y2 -0.002804 -0.000353 -0.001444 0.001651 -0.005367 0.002456 2C 1dxy 0.001553 0.000942 0.002343 -0.000293 -0.001356 -0.001034 2C 2dz2 0.000351 -0.191139 0.104630 -0.239944 0.011249 -0.155017 2C 2dxz -0.167030 0.023495 -0.106957 0.009517 0.069512 0.503211 2C 2dyz 0.022366 -0.060164 -0.001300 0.224065 0.069067 -0.043587 2C 2dx2y2 0.030791 -0.081994 0.023948 0.115446 -0.421103 0.052768 2C 2dxy -0.182072 0.097129 0.169268 0.001626 -0.255188 0.096003 2C 1f0 0.001497 -0.002332 0.002864 0.001228 -0.012111 0.007124 2C 1f+1 0.000798 0.007022 0.012278 -0.000962 -0.014549 0.003786 2C 1f-1 -0.001020 0.007068 0.006111 -0.000741 0.002520 0.006181 2C 1f+2 -0.004376 -0.018053 -0.012821 0.008560 0.018959 -0.018223 2C 1f-2 0.000037 0.006578 0.003094 0.001563 -0.001649 0.012614 2C 1f+3 0.000081 -0.002011 -0.005315 0.003121 0.003035 0.013479 2C 1f-3 -0.002654 -0.013425 -0.002913 0.007744 0.004126 -0.014046 3C 1s 0.008265 -0.008647 -0.008153 0.009027 -0.010361 0.010591 3C 2s 0.024444 -0.026395 -0.024237 0.026220 -0.028064 0.031811 3C 3s -0.028631 0.028980 0.046555 -0.026957 -0.016739 -0.039950 3C 4s -0.689146 0.757817 0.802737 -1.072743 1.504999 -0.642964 3C 5s -1.986749 6.876992 3.547172 -0.944522 5.223588 -6.453775 3C 1pz 0.008422 0.037049 -0.012949 0.042075 -0.016050 -0.011392 3C 1px 0.028556 0.004368 0.036989 0.004648 0.034404 0.049572 3C 1py -0.024714 -0.024417 0.017808 -0.055644 0.009838 0.046441 3C 2pz 0.256525 0.039080 -0.400624 0.571437 -0.266146 0.267842 3C 2px 0.113561 -0.197134 0.113703 -0.033667 0.349369 0.667627 3C 2py -0.463707 0.040583 0.357654 -0.686053 0.192817 0.178060 3C 3pz -0.066720 0.654368 0.717812 -0.168948 0.599520 -1.021415 3C 3px 0.139908 0.138041 0.225430 0.316044 1.100144 -0.015175 3C 3py 0.328172 -1.386156 -0.585737 0.574662 -0.903624 1.170975 3C 1dz2 0.003505 -0.004820 0.002144 0.002401 -0.000219 -0.000877 3C 1dxz 0.003102 -0.000439 -0.001839 0.004822 -0.002597 -0.004596 3C 1dyz -0.002147 0.002719 -0.001323 0.000579 -0.002179 -0.001642 3C 1dx2y2 0.001420 0.000016 0.001222 0.003514 0.000132 -0.005355 3C 1dxy -0.001205 0.003559 0.005774 -0.003093 0.003214 -0.006872 3C 2dz2 0.230282 -0.303020 -0.171785 0.212508 -0.086580 0.169501 3C 2dxz 0.082445 0.045410 -0.009344 0.126911 -0.016808 -0.450222 3C 2dyz -0.060849 0.142143 0.006244 -0.052339 -0.041676 -0.195691 3C 2dx2y2 0.112977 -0.067024 0.201596 -0.044225 0.330193 -0.201979 3C 2dxy -0.027445 -0.001171 -0.077139 -0.146037 0.013025 0.137013 3C 1f0 0.001151 -0.001361 0.004196 -0.009662 0.008473 -0.005037 3C 1f+1 0.004019 -0.007583 -0.001292 0.002762 -0.000155 0.010978 3C 1f-1 -0.001159 -0.001608 0.003741 -0.002493 -0.000401 0.004955 3C 1f+2 0.003368 -0.008252 -0.006893 0.004104 -0.011091 0.014575 3C 1f-2 0.018517 -0.019652 -0.014052 0.018224 -0.017816 0.020263 3C 1f+3 0.003133 -0.000817 0.000650 0.005424 -0.002486 -0.003907 3C 1f-3 0.002348 -0.000842 -0.003746 0.003276 -0.001745 -0.011067 4C 1s -0.013179 0.015672 0.003401 -0.012602 -0.007971 0.010226 4C 2s -0.032348 0.034693 0.008526 -0.030711 -0.017164 0.023186 4C 3s 0.151238 0.018569 -0.024290 0.095479 -0.224233 -0.104290 4C 4s -0.086912 -0.534075 -0.053902 0.086364 2.103830 0.524398 4C 5s 0.441471 -3.607798 -2.599818 2.003096 3.686166 -1.616491 4C 1pz 0.027941 0.009851 -0.015689 0.052378 -0.066458 0.023807 4C 1px 0.096518 -0.002796 0.046411 -0.035205 0.081519 -0.072224 4C 1py 0.058498 0.004927 0.033113 0.005064 -0.050461 -0.020570 4C 2pz 0.016931 -0.246783 0.035694 0.097125 0.442217 0.249720 4C 2px 0.114833 0.000647 0.331293 -0.221039 -0.082395 -0.301694 4C 2py 0.100435 -0.050020 0.141941 0.032979 0.250763 0.024545 4C 3pz -2.020348 4.389656 1.174555 -1.068201 -2.277068 3.413556 4C 3px -0.381081 -0.297160 -0.828695 -1.579136 0.756118 -1.139474 4C 3py -1.533572 2.605565 -0.033384 -1.350903 -0.521626 1.483199 4C 1dz2 0.002436 0.013766 0.000460 0.010587 0.000544 0.005666 4C 1dxz 0.000503 0.003354 -0.003286 -0.002319 -0.006298 -0.004960 4C 1dyz -0.005784 0.004947 0.008072 -0.010184 -0.004954 0.012838 4C 1dx2y2 0.006431 -0.005707 -0.005031 0.009638 0.015582 -0.002876 4C 1dxy 0.001205 -0.000927 0.002173 -0.005487 0.006367 -0.005171 4C 2dz2 0.122715 -0.169698 0.084733 -0.082160 0.044109 -0.123794 4C 2dxz -0.048038 -0.006349 0.103564 0.013832 -0.293679 -0.051709 4C 2dyz 0.032337 -0.174525 -0.016414 0.092207 0.201673 0.016638 4C 2dx2y2 -0.039098 -0.017560 0.031935 0.046368 0.197517 0.161206 4C 2dxy -0.087321 -0.013699 0.114060 0.001929 -0.000816 0.036433 4C 1f0 0.000376 0.008195 -0.004435 0.005263 -0.012843 -0.001708 4C 1f+1 0.012166 0.007778 0.000542 0.002624 -0.022969 -0.016325 4C 1f-1 0.003960 -0.004501 -0.003311 0.002251 -0.003593 -0.001243 4C 1f+2 -0.000024 -0.009042 -0.003068 0.000364 0.037090 0.004686 4C 1f-2 0.001179 -0.005375 0.008704 -0.004501 -0.005643 -0.004323 4C 1f+3 0.007980 -0.005597 -0.003942 -0.000693 0.014146 -0.004497 4C 1f-3 0.006936 0.003277 -0.001537 -0.007610 -0.016646 -0.006663 5C 1s 0.007155 0.005571 0.005679 0.004500 0.012223 -0.008796 5C 2s 0.016695 0.010356 0.014826 0.010359 0.027779 -0.020050 5C 3s -0.045586 0.095174 -0.098771 -0.037835 0.136612 0.096390 5C 4s -0.268123 -0.378309 0.211028 0.100504 -1.606918 -0.524500 5C 5s 2.092472 -3.115302 -2.108830 2.021437 -4.378084 1.475693 5C 1pz -0.017445 0.040692 0.036995 -0.043704 0.025445 -0.040940 5C 1px -0.056976 -0.018501 -0.081912 -0.030374 -0.081269 0.085453 5C 1py 0.034932 -0.023714 0.004009 0.025817 -0.064504 0.006291 5C 2pz -0.019672 -0.177372 0.005030 0.129682 -0.290803 -0.212052 5C 2px -0.120187 0.071612 -0.024958 -0.032066 -0.004555 0.278261 5C 2py 0.098162 0.117036 0.007217 -0.163290 0.374628 0.142772 5C 3pz 0.114430 2.114591 0.738779 0.033494 2.423517 -2.279039 5C 3px 1.325512 1.166677 -0.149316 0.502750 0.072906 0.452326 5C 3py -0.591714 -2.677006 -1.626565 -0.897125 -2.345610 2.686706 5C 1dz2 -0.009257 0.014038 0.001135 -0.005474 -0.001003 -0.001867 5C 1dxz 0.000530 0.008982 0.002764 -0.005030 0.006002 -0.002668 5C 1dyz 0.007140 -0.007405 -0.005959 0.001037 -0.000267 0.011581 5C 1dx2y2 -0.007846 0.001982 -0.000185 -0.002636 -0.013883 0.007625 5C 1dxy -0.004318 -0.003808 -0.000256 -0.001168 -0.004803 -0.004098 5C 2dz2 -0.035591 -0.055554 -0.158368 -0.053056 0.142605 0.175789 5C 2dxz -0.060475 0.016560 0.108912 -0.224545 0.204362 0.025072 5C 2dyz 0.081590 0.168434 0.022390 0.111222 0.291303 -0.039483 5C 2dx2y2 0.051086 0.052960 0.020329 0.039032 0.050783 -0.145692 5C 2dxy 0.068323 0.069020 -0.135977 0.115843 -0.141230 -0.068095 5C 1f0 -0.002658 0.011132 0.006437 -0.004461 0.016632 0.001231 5C 1f+1 -0.007259 0.013381 -0.003211 -0.005093 0.007111 0.008542 5C 1f-1 0.001084 -0.002503 0.001705 0.000791 0.004216 0.004063 5C 1f+2 -0.001032 -0.005480 -0.004322 0.000330 -0.008969 0.004485 5C 1f-2 0.003259 -0.009013 -0.002057 0.005835 -0.027248 -0.007540 5C 1f+3 -0.000804 -0.002766 -0.012069 0.000873 0.011185 0.013017 5C 1f-3 -0.004041 -0.006995 0.001230 0.001062 -0.023974 -0.000397 6C 1s 0.007163 -0.005571 0.005776 -0.004410 -0.012183 -0.008808 6C 2s 0.016707 -0.010365 0.015060 -0.010126 -0.027681 -0.020079 6C 3s -0.045417 -0.094771 -0.099309 0.036303 -0.137106 0.096386 6C 4s -0.267966 0.375846 0.208059 -0.096786 1.608105 -0.524319 6C 5s 2.083209 3.129536 -2.076031 -2.057879 4.371871 1.477995 6C 1pz 0.017343 0.040875 -0.036069 -0.044358 0.025315 0.040927 6C 1px 0.056960 -0.018817 0.082413 -0.029028 -0.080998 -0.085583 6C 1py -0.034881 -0.023858 -0.004386 0.025802 -0.064610 -0.006324 6C 2pz 0.019975 -0.177234 -0.007089 0.129485 -0.291069 0.211868 6C 2px 0.120115 0.072163 0.026013 -0.031485 -0.004400 -0.277893 6C 2py -0.098327 0.116626 -0.005272 -0.163278 0.374942 -0.142617 6C 3pz -0.120580 2.117771 -0.737231 0.020380 2.418031 2.282284 6C 3px -1.327794 1.162960 0.145588 0.506301 0.071408 -0.451036 6C 3py 0.598868 -2.680648 1.638640 -0.869564 -2.333452 -2.689677 6C 1dz2 -0.009217 -0.014064 0.000976 0.005506 0.001021 -0.001866 6C 1dxz 0.000550 -0.008985 0.002651 0.005080 -0.005984 -0.002665 6C 1dyz 0.007113 0.007450 -0.005903 -0.001148 0.000233 0.011587 6C 1dx2y2 -0.007840 -0.002019 -0.000301 0.002638 0.013881 0.007632 6C 1dxy -0.004324 0.003801 -0.000279 0.001168 0.004800 -0.004089 6C 2dz2 -0.035676 0.055938 -0.158192 0.050502 -0.143711 0.175528 6C 2dxz -0.060468 -0.017478 0.105292 0.226271 -0.204619 0.025068 6C 2dyz 0.081758 -0.168172 0.024547 -0.110806 -0.290869 -0.039732 6C 2dx2y2 0.051265 -0.053209 0.020748 -0.038602 -0.050710 -0.146069 6C 2dxy 0.068500 -0.068033 -0.134852 -0.118078 0.141062 -0.067804 6C 1f0 0.002636 0.011172 -0.006358 -0.004575 0.016620 -0.001209 6C 1f+1 0.007228 0.013373 0.003323 -0.005049 0.007123 -0.008552 6C 1f-1 -0.001072 -0.002496 -0.001734 0.000771 0.004220 -0.004059 6C 1f+2 0.001041 -0.005495 0.004320 0.000408 -0.008943 -0.004491 6C 1f-2 -0.003251 -0.009036 0.002002 0.005866 -0.027259 0.007524 6C 1f+3 0.000819 -0.002836 0.011975 0.001071 0.011239 -0.013023 6C 1f-3 0.004048 -0.006978 -0.001203 0.001037 -0.023998 0.000386 7C 1s -0.013125 -0.015733 0.003095 0.012662 0.007947 0.010229 7C 2s -0.032226 -0.034845 0.007801 0.030858 0.017109 0.023188 7C 3s 0.151057 -0.017866 -0.023204 -0.095765 0.224742 -0.103789 7C 4s -0.087280 0.533218 -0.045344 -0.088887 -2.107052 0.520316 7C 5s 0.429203 3.622601 -2.544018 -2.043555 -3.689669 -1.620818 7C 1pz -0.027942 0.009718 0.014886 0.052730 -0.066431 -0.023920 7C 1px -0.096501 -0.002833 -0.046113 -0.036019 0.081398 0.072246 7C 1py -0.058495 0.004811 -0.033102 0.004542 -0.050645 0.020483 7C 2pz -0.016153 -0.246697 -0.038854 0.096761 0.442832 -0.248850 7C 2px -0.115520 0.001205 -0.328220 -0.227201 -0.083735 0.301563 7C 2py -0.100439 -0.049870 -0.143296 0.030588 0.250708 -0.024051 7C 3pz 2.006630 4.403463 -1.129010 -1.084998 -2.270444 -3.413502 7C 3px 0.380478 -0.301648 0.850043 -1.567742 0.756091 1.138220 7C 3py 1.525423 2.612787 0.070491 -1.349469 -0.513994 -1.483468 7C 1dz2 0.002464 -0.013772 0.000580 -0.010602 -0.000567 0.005653 7C 1dxz 0.000513 -0.003335 -0.003332 0.002272 0.006298 -0.004943 7C 1dyz -0.005759 -0.005003 0.007866 0.010317 0.004951 0.012839 7C 1dx2y2 0.006415 0.005746 -0.004805 -0.009738 -0.015602 -0.002910 7C 1dxy 0.001213 0.000927 0.002113 0.005525 -0.006360 -0.005181 7C 2dz2 0.122191 0.169972 0.084159 0.083590 -0.043234 -0.123707 7C 2dxz -0.047822 0.006070 0.103491 -0.011904 0.294727 -0.051410 7C 2dyz 0.031921 0.174292 -0.013541 -0.092713 -0.201733 0.016215 7C 2dx2y2 -0.039067 0.017525 0.033384 -0.045674 -0.197591 0.160755 7C 2dxy -0.087238 0.012976 0.114025 -0.000066 0.001042 0.036517 7C 1f0 -0.000392 0.008171 0.004409 0.005340 -0.012848 0.001691 7C 1f+1 -0.012174 0.007739 -0.000515 0.002611 -0.023016 0.016277 7C 1f-1 -0.003934 -0.004532 0.003265 0.002301 -0.003593 0.001230 7C 1f+2 0.000049 -0.009037 0.002945 0.000432 0.037137 -0.004630 7C 1f-2 -0.001170 -0.005351 -0.008644 -0.004660 -0.005682 0.004305 7C 1f+3 -0.007950 -0.005630 0.003907 -0.000618 0.014174 0.004497 7C 1f-3 -0.006926 0.003248 0.001726 -0.007589 -0.016675 0.006616 8C 1s 0.008236 0.008707 -0.007990 -0.009173 0.010334 0.010601 8C 2s 0.024353 0.026573 -0.023746 -0.026655 0.027981 0.031837 8C 3s -0.028483 -0.029320 0.045773 0.027753 0.016788 -0.040048 8C 4s -0.686901 -0.763356 0.785777 1.086871 -1.502227 -0.643114 8C 5s -1.965897 -6.895325 3.519551 1.007576 -5.203185 -6.460074 8C 1pz -0.008513 0.036949 0.012361 0.042242 -0.016069 0.011468 8C 1px -0.028555 0.004546 -0.037093 0.004096 0.034400 -0.049491 8C 1py 0.024752 -0.024233 -0.017089 -0.055962 0.009898 -0.046458 8C 2pz -0.256306 0.036658 0.391217 0.578077 -0.265343 -0.267403 8C 2px -0.112862 -0.196203 -0.115211 -0.034998 0.350254 -0.667341 8C 2py 0.463090 0.044069 -0.346675 -0.692277 0.192857 -0.177899 8C 3pz 0.064495 0.656836 -0.714897 -0.181222 0.595185 1.021981 8C 3px -0.139767 0.138612 -0.233457 0.312524 1.099239 0.015723 8C 3py -0.323826 -1.389717 0.572355 0.585273 -0.900378 -1.172278 8C 1dz2 0.003490 0.004828 0.002214 -0.002372 0.000233 -0.000874 8C 1dxz 0.003096 0.000468 -0.001770 -0.004857 0.002606 -0.004586 8C 1dyz -0.002140 -0.002719 -0.001338 -0.000597 0.002176 -0.001644 8C 1dx2y2 0.001418 -0.000008 0.001279 -0.003495 -0.000115 -0.005352 8C 1dxy -0.001194 -0.003589 0.005703 0.003188 -0.003193 -0.006870 8C 2dz2 0.229357 0.304680 -0.166459 -0.215614 0.085910 0.169604 8C 2dxz 0.082507 -0.044902 -0.007932 -0.127007 0.017335 -0.450175 8C 2dyz -0.060462 -0.142213 0.004631 0.052686 0.042103 -0.195686 8C 2dx2y2 0.112719 0.066413 0.201871 0.047534 -0.329737 -0.202110 8C 2dxy -0.027407 0.001497 -0.079901 0.144582 -0.013585 0.137359 8C 1f0 -0.001150 -0.001346 -0.004035 -0.009722 0.008476 0.005026 8C 1f+1 -0.004000 -0.007589 0.001199 0.002790 -0.000129 -0.010970 8C 1f-1 0.001162 -0.001592 -0.003721 -0.002554 -0.000414 -0.004959 8C 1f+2 -0.003346 -0.008285 0.006815 0.004230 -0.011053 -0.014579 8C 1f-2 -0.018452 -0.019763 0.013718 0.018487 -0.017753 -0.020272 8C 1f+3 -0.003129 -0.000825 -0.000714 0.005422 -0.002492 0.003901 8C 1f-3 -0.002345 -0.000876 0.003699 0.003337 -0.001745 0.011063 9C 1s -0.000737 0.012652 -0.010295 -0.005422 -0.010163 -0.011671 9C 2s -0.002355 0.037835 -0.029588 -0.015213 -0.026620 -0.035496 9C 3s -0.015908 -0.065221 0.045409 0.012409 -0.066126 0.063310 9C 4s 0.236114 -1.221972 0.793300 0.575279 1.594830 0.959940 9C 5s -2.842879 -8.550348 4.417491 3.471673 2.975199 7.569922 9C 1pz 0.022577 0.070570 -0.009524 -0.024458 0.047324 -0.053067 9C 1px 0.025762 0.003769 -0.011079 -0.001292 -0.030105 0.067128 9C 1py 0.025848 -0.002847 0.006982 0.020068 -0.010156 -0.009790 9C 2pz 0.129067 0.212830 0.196138 -0.088109 0.359953 0.005648 9C 2px 0.057091 -0.196080 -0.136731 0.086117 -0.324192 0.820367 9C 2py 0.075869 -0.382841 0.345675 0.348737 -0.195706 0.349028 9C 3pz 0.749781 1.707695 -0.779654 -1.347035 -0.406246 -1.857793 9C 3px 0.080414 0.106745 -0.217538 0.491934 -1.076766 0.262278 9C 3py 0.148502 1.093230 -0.296937 -0.027208 -0.885901 -0.491572 9C 1dz2 -0.004261 0.004106 -0.002859 0.002451 0.002580 -0.003428 9C 1dxz 0.000055 0.003022 -0.004223 0.000994 -0.004310 0.004291 9C 1dyz -0.000063 0.003264 -0.001826 -0.003795 0.000644 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0.194936 -0.020116 -0.085986 -0.095226 0.077124 3C 2dx2y2 -0.101383 -0.106904 -0.072990 -0.272591 -0.024917 0.060867 3C 2dxy -0.293306 -0.410006 -0.297189 0.162812 0.483991 0.333971 3C 1f0 -0.007770 -0.019238 -0.015336 -0.000742 0.016508 0.018363 3C 1f+1 -0.002944 -0.003410 0.013438 -0.003314 0.000512 -0.017656 3C 1f-1 -0.010555 -0.004097 0.007189 -0.005657 0.000157 -0.010038 3C 1f+2 0.000515 -0.007029 0.007813 0.001550 0.005796 -0.008156 3C 1f-2 0.002871 -0.014672 0.001414 0.005527 0.015186 0.003186 3C 1f+3 0.011013 -0.005558 -0.013395 0.006178 0.001087 0.018322 3C 1f-3 0.014984 0.008755 -0.014943 0.007216 -0.004232 0.021572 4C 1s -0.005823 0.003984 0.009549 0.000486 -0.001036 0.000600 4C 2s -0.013780 0.008652 0.024112 0.001458 -0.004054 0.000086 4C 3s -0.130273 -0.041626 -0.080160 -0.053478 -0.058761 0.031985 4C 4s 1.498120 0.229879 0.004430 0.074246 0.967245 -0.025689 4C 5s 2.126828 -0.591190 -1.785002 0.915424 0.070127 -0.681413 4C 1pz -0.027386 -0.006465 -0.037767 -0.009895 0.023256 0.006969 4C 1px -0.045381 0.019707 -0.002712 0.049116 -0.064699 -0.024009 4C 1py -0.010099 -0.002134 -0.003515 0.012892 -0.011589 0.026101 4C 2pz 0.261635 0.260088 0.056630 -0.039593 0.664002 0.112963 4C 2px 0.260979 -0.378537 -0.020359 0.186020 -0.133592 0.093528 4C 2py 0.238224 -0.020655 -0.004104 0.062833 0.324585 0.104757 4C 3pz 0.017688 0.577797 1.082391 -0.803443 1.182845 0.643529 4C 3px 0.520069 -0.592304 0.200688 -0.582934 -1.994204 -0.571850 4C 3py -0.660607 -0.061793 0.365231 -0.583090 0.230659 0.142367 4C 1dz2 -0.000962 0.000796 -0.001313 0.003624 0.003421 0.000218 4C 1dxz -0.004972 -0.007129 -0.001893 -0.002572 -0.010886 -0.000958 4C 1dyz 0.001863 0.004674 0.006880 -0.002367 0.009400 0.004524 4C 1dx2y2 0.006665 0.003201 0.004146 0.000247 0.002302 -0.000492 4C 1dxy 0.006639 -0.004568 -0.006885 0.004080 -0.000768 -0.000653 4C 2dz2 0.130396 0.043772 -0.133164 0.105469 -0.082188 -0.045119 4C 2dxz 0.033522 -0.142208 0.158836 -0.176412 -0.078656 0.135423 4C 2dyz 0.075649 0.067340 0.057911 -0.101649 0.058287 -0.064657 4C 2dx2y2 0.255063 0.155908 0.145685 -0.102759 0.169137 0.130113 4C 2dxy 0.244541 -0.288909 -0.330318 0.267688 0.217493 0.082997 4C 1f0 -0.007447 -0.006663 -0.002846 -0.000677 0.000347 0.002069 4C 1f+1 -0.022418 -0.004060 -0.001498 -0.001063 -0.023760 -0.003639 4C 1f-1 -0.010857 0.007856 0.003995 -0.003517 -0.002131 -0.000722 4C 1f+2 0.013911 0.011467 -0.002032 0.003339 0.004671 -0.007510 4C 1f-2 0.001289 -0.006699 -0.007079 0.009223 -0.002297 0.000814 4C 1f+3 -0.002617 0.002231 -0.012089 0.010814 -0.005877 -0.004929 4C 1f-3 -0.019734 0.008941 -0.000390 -0.002793 -0.019177 -0.005899 5C 1s -0.001654 0.002775 -0.010464 -0.002088 -0.002951 0.003586 5C 2s -0.003319 0.004388 -0.025783 -0.005994 -0.006234 0.008413 5C 3s -0.207653 0.072699 0.004333 0.157182 0.039434 -0.010641 5C 4s 1.927400 -0.180832 0.717017 -0.955030 -0.352483 -0.067429 5C 5s 1.300426 -2.207220 2.117356 -1.379265 1.320113 -0.311676 5C 1pz -0.030917 0.011996 0.024352 -0.001890 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0.001519 34O 1f-2 0.002370 0.000590 0.000115 0.003214 -0.001828 0.000240 34O 1f+3 -0.003916 -0.001879 -0.000585 -0.003331 0.001747 -0.000761 34O 1f-3 0.002837 0.001242 -0.001745 0.002889 -0.000465 -0.003111 35O 1s 0.008066 0.007721 0.004007 0.009926 0.007189 -0.008001 35O 2s 0.017224 0.017291 0.008004 0.021048 0.016919 -0.019869 35O 3s 0.006450 -0.002465 0.021781 0.026431 -0.022523 0.039045 35O 4s -0.403374 -0.270335 -0.317138 -0.473033 -0.189004 0.064139 35O 5s 2.260895 0.943485 0.971404 0.549454 1.071758 0.067738 35O 1pz -0.040497 -0.007876 0.005007 0.021161 -0.020362 -0.043024 35O 1px 0.002060 -0.010942 0.003211 -0.039143 -0.025222 0.013702 35O 1py -0.034425 0.016101 -0.029193 -0.000054 -0.021365 -0.031415 35O 2pz -0.060918 -0.067098 0.074556 0.107135 0.029526 -0.107989 35O 2px 0.148198 0.041772 0.025227 -0.061904 0.048138 -0.013499 35O 2py -0.014806 0.072778 -0.048335 0.001422 0.033415 -0.075873 35O 3pz 0.231988 0.553320 -1.015191 -0.481582 -0.755411 0.334807 35O 3px 0.795385 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0.029745 0Cr 2pz 0.052723 0.009294 0.011343 -0.032463 -0.028055 -0.015880 0Cr 2px 0.100227 0.003392 0.051688 -0.014456 0.090067 0.046945 0Cr 2py -0.031443 0.001939 -0.005737 -0.010193 0.056308 -0.097767 0Cr 3pz 0.011677 -0.012076 0.006743 0.011205 0.024507 0.002542 0Cr 3px -0.052463 0.133844 -0.031887 0.040274 -0.034779 -0.016744 0Cr 3py -0.002055 0.009612 -0.017004 0.025801 -0.011119 0.005461 0Cr 1dz2 0.005368 0.004404 -0.057097 0.047632 -0.030451 -0.001069 0Cr 1dxz 0.015048 -0.002665 0.028534 0.025519 -0.096499 -0.041143 0Cr 1dyz 0.054833 0.002083 -0.127627 -0.021480 0.013563 -0.001230 0Cr 1dx2y2 -0.024389 0.006617 -0.021702 0.024772 0.105509 -0.000465 0Cr 1dxy -0.013007 -0.012789 -0.043082 0.036384 0.056715 0.076516 0Cr 2dz2 0.031449 0.020277 -0.067309 0.080867 -0.034313 -0.011806 0Cr 2dxz 0.028819 0.011438 0.025995 0.023948 -0.127033 -0.036869 0Cr 2dyz 0.077031 -0.006740 -0.182308 0.031555 0.019971 -0.038908 0Cr 2dx2y2 -0.042823 -0.030252 -0.040026 0.017625 0.131874 -0.014233 0Cr 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0.005426 4C 1f+1 -0.007210 0.001369 -0.022775 0.011773 0.001993 0.000409 4C 1f-1 -0.009511 -0.004787 -0.012966 0.016170 -0.005201 0.012025 4C 1f+2 -0.003733 -0.007312 0.021227 -0.001702 -0.003014 -0.001320 4C 1f-2 0.000509 0.004956 0.000875 -0.002606 0.003229 -0.003355 4C 1f+3 -0.000752 -0.005269 0.000153 0.004595 -0.006087 0.007877 4C 1f-3 0.000450 -0.007821 -0.020407 0.015975 -0.003622 0.011798 5C 1s 0.004652 0.005572 -0.001151 -0.002734 -0.010460 0.002342 5C 2s 0.011660 0.015682 -0.006486 -0.006952 -0.025200 0.006001 5C 3s -0.178371 -0.034491 0.245073 -0.034419 -0.051904 -0.133161 5C 4s 1.223410 -0.240343 -0.593812 0.555225 1.267397 1.069360 5C 5s 1.013839 -1.639073 -3.261534 1.904925 1.162336 0.158965 5C 1pz 0.010431 -0.022613 0.030793 0.028796 0.019378 0.003071 5C 1px -0.082112 0.077528 -0.021570 -0.028615 0.018262 -0.000925 5C 1py 0.019672 0.021015 -0.056198 0.021383 -0.041207 0.012635 5C 2pz 0.099596 -0.154690 -0.174473 -0.076435 -0.093830 -0.419509 5C 2px -0.313402 0.036820 0.212378 0.553353 0.005303 0.425732 5C 2py -0.064703 0.196900 0.154533 0.039291 0.118290 0.417792 5C 3pz 0.294416 -0.345773 2.400546 -0.830478 -1.057838 0.020386 5C 3px 0.078427 0.163535 1.460999 1.325348 -0.855568 0.466926 5C 3py -0.492517 0.256083 -3.120583 0.802059 1.393164 -0.359758 5C 1dz2 -0.002781 0.001420 0.001330 -0.004746 -0.000766 -0.004100 5C 1dxz -0.008215 -0.001737 0.009713 0.006003 -0.002801 0.000633 5C 1dyz -0.004814 0.003562 -0.002141 0.002679 -0.000615 -0.004274 5C 1dx2y2 0.006903 -0.002532 -0.010082 0.006182 0.006609 0.002636 5C 1dxy 0.001301 0.004891 -0.008213 -0.001903 0.003726 -0.003559 5C 2dz2 0.048130 0.074860 0.087309 -0.390122 -0.086266 -0.176811 5C 2dxz -0.124333 0.027468 0.131348 0.139060 -0.026701 0.075472 5C 2dyz -0.115721 0.147099 0.342463 0.045438 -0.055628 0.108923 5C 2dx2y2 0.067011 -0.167433 0.048602 0.019169 0.133744 0.127878 5C 2dxy -0.011049 0.090078 -0.025834 -0.057548 0.053616 -0.061828 5C 1f0 -0.000955 -0.000939 0.012323 0.001795 -0.001522 0.006652 5C 1f+1 -0.007576 0.006689 0.008297 -0.010591 -0.005268 -0.009010 5C 1f-1 -0.004874 -0.002615 0.003811 0.006338 0.001326 0.010637 5C 1f+2 0.001995 -0.003416 -0.004515 -0.001122 0.003559 0.009314 5C 1f-2 0.017458 -0.005910 -0.017854 -0.007906 0.005478 -0.003924 5C 1f+3 -0.011867 0.007101 0.007892 -0.017857 -0.007632 -0.013180 5C 1f-3 0.004734 -0.008131 -0.014623 0.001925 0.007799 0.008265 6C 1s 0.004680 -0.005577 -0.001147 0.002734 -0.010460 0.002330 6C 2s 0.011731 -0.015702 -0.006471 0.006942 -0.025200 0.005957 6C 3s -0.178558 0.035146 0.244833 0.035080 -0.051872 -0.132062 6C 4s 1.222500 0.238166 -0.592328 -0.556589 1.267203 1.063131 6C 5s 1.010924 1.629224 -3.258710 -1.914226 1.161228 0.153002 6C 1pz -0.010286 -0.022692 -0.030814 0.028741 -0.019397 -0.003230 6C 1px 0.082128 0.077510 0.021541 -0.028565 -0.018250 0.000824 6C 1py -0.019704 0.021150 0.056076 0.021513 0.041194 -0.012356 6C 2pz -0.099629 -0.154379 0.174701 -0.075494 0.093607 0.418011 6C 2px 0.313332 0.036365 -0.213897 0.551868 -0.004940 -0.423185 6C 2py 0.064713 0.196661 -0.154763 0.038590 -0.117984 -0.416794 6C 3pz -0.296227 -0.350954 -2.397519 -0.837596 1.058087 -0.029703 6C 3px -0.081993 0.160878 -1.463783 1.319065 0.857021 -0.458728 6C 3py 0.491610 0.263447 3.118263 0.811622 -1.392196 0.363699 6C 1dz2 -0.002802 -0.001406 0.001317 0.004748 -0.000762 -0.004042 6C 1dxz -0.008184 0.001758 0.009717 -0.005984 -0.002813 0.000676 6C 1dyz -0.004816 -0.003564 -0.002131 -0.002685 -0.000619 -0.004284 6C 1dx2y2 0.006910 0.002504 -0.010073 -0.006209 0.006604 0.002602 6C 1dxy 0.001313 -0.004911 -0.008205 0.001866 0.003726 -0.003536 6C 2dz2 0.047433 -0.074406 0.086276 0.390717 -0.085881 -0.177382 6C 2dxz -0.123266 -0.027494 0.131790 -0.138847 -0.026991 0.074872 6C 2dyz -0.115539 -0.146144 0.342765 -0.044357 -0.055670 0.109260 6C 2dx2y2 0.066645 0.167483 0.048333 -0.018868 0.133811 0.126861 6C 2dxy -0.010062 -0.090291 -0.025820 0.056933 0.053505 -0.060522 6C 1f0 0.000980 -0.000972 -0.012323 0.001743 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-0.000685 -0.003455 252 253 254 255 256 257 0.94140 0.96456 0.96793 0.97169 0.98562 0.98738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.003583 -0.000089 -0.001482 0.005308 0.000422 0.006007 0Cr 2s 0.012701 -0.005571 0.004969 -0.014800 -0.002939 -0.016244 0Cr 3s -0.028600 -0.011159 -0.012350 0.049360 0.000771 0.056889 0Cr 4s -0.098114 0.074332 -0.036134 0.075341 0.027844 0.089490 0Cr 5s 1.058041 -1.840816 0.317794 -0.528709 -0.754252 -1.013867 0Cr 6s -0.182947 0.172452 -0.141844 0.804349 0.121904 0.919190 0Cr 1pz -0.005853 0.002517 -0.007062 -0.003892 0.002249 -0.003223 0Cr 1px -0.010663 0.002826 -0.007118 0.017475 0.006051 0.009259 0Cr 1py 0.000865 0.007166 0.003570 0.005379 -0.011004 0.006728 0Cr 2pz 0.020509 -0.009919 0.024267 0.008032 -0.008361 0.008296 0Cr 2px 0.031396 -0.009975 0.023030 -0.056132 -0.020582 -0.023839 0Cr 2py -0.004764 -0.023975 -0.013360 -0.015636 0.037930 -0.024480 0Cr 3pz -0.030747 0.004779 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0.307509 2C 1dz2 -0.002606 0.001564 -0.008358 -0.000595 0.005954 -0.004220 2C 1dxz -0.007586 0.000324 0.004294 0.003545 -0.000441 0.011100 2C 1dyz -0.005816 0.005470 -0.001464 -0.001007 0.004701 -0.003055 2C 1dx2y2 -0.021005 0.017531 -0.017528 -0.003207 0.012162 -0.016282 2C 1dxy 0.009078 -0.001153 -0.002907 0.000072 -0.003014 -0.001667 2C 2dz2 0.411148 -0.079560 -0.058695 0.478712 0.382747 -0.047825 2C 2dxz -0.290760 -0.181714 0.361083 0.217075 0.127578 0.378041 2C 2dyz -0.282612 0.159601 -0.618068 0.348731 0.985976 0.092827 2C 2dx2y2 -0.524269 0.750632 -0.212394 -0.168952 0.017002 -0.672701 2C 2dxy 0.169507 -0.080238 -0.076962 -0.034626 0.118650 -0.135245 2C 1f0 -0.019335 0.023176 -0.007579 -0.001030 0.008995 -0.016083 2C 1f+1 0.002610 0.012654 -0.011347 -0.000123 0.001710 -0.015584 2C 1f-1 0.006533 -0.011063 -0.010634 0.016701 0.029985 0.015630 2C 1f+2 0.003050 -0.010566 -0.003802 0.003687 0.016223 0.008546 2C 1f-2 -0.001784 -0.001406 0.004809 0.009979 0.002646 0.009427 2C 1f+3 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0.029315 0.027751 0.023187 -0.017280 -0.023116 3C 1f-3 -0.009353 -0.001562 -0.008721 0.012328 0.004550 -0.006853 4C 1s 0.005967 0.000513 -0.004328 0.005057 -0.005278 0.005710 4C 2s 0.014516 0.000170 -0.009862 0.009894 -0.017176 0.013864 4C 3s 0.030002 -0.006192 0.030059 0.186314 0.303683 0.075581 4C 4s -0.790229 0.338696 0.292927 -1.968725 -1.667859 -1.233900 4C 5s -2.163384 -0.589551 -0.527766 -1.625576 3.797290 -1.697060 4C 1pz -0.032465 -0.022886 -0.001526 -0.001730 0.031551 0.051665 4C 1px 0.048498 0.005965 -0.050637 0.001988 0.041322 -0.031678 4C 1py 0.031230 0.005117 0.084201 0.038797 -0.010865 -0.027439 4C 2pz -0.034104 -0.278223 -0.341400 0.661169 0.704971 0.444632 4C 2px -0.018475 0.180094 0.172692 -0.687770 0.459090 -0.537560 4C 2py 0.073535 -0.143978 0.025137 0.132991 0.476155 0.050272 4C 3pz 0.089501 2.582877 -0.924090 0.907129 -1.523595 0.570635 4C 3px -0.487404 0.686768 0.476718 -2.406180 0.795557 -1.689693 4C 3py 0.159791 1.357647 -0.073081 0.105533 -0.560402 -0.756702 4C 1dz2 -0.002321 0.002491 -0.006140 0.006491 0.006087 0.007330 4C 1dxz -0.005282 0.002338 0.003232 -0.006432 0.003383 -0.000621 4C 1dyz 0.003074 0.006139 -0.003714 0.003652 0.001989 -0.005736 4C 1dx2y2 -0.009106 0.004946 -0.003193 -0.008707 0.000247 -0.006119 4C 1dxy 0.001719 0.000764 0.000892 -0.009895 -0.001690 -0.003037 4C 2dz2 0.308022 -0.034778 0.185744 0.112284 -0.241475 0.078187 4C 2dxz 0.004048 0.030922 0.227430 -0.186201 0.002370 -0.208204 4C 2dyz -0.252611 0.055296 -0.239302 -0.131095 0.177917 -0.187085 4C 2dx2y2 -0.027626 -0.056848 0.127883 0.008517 0.003539 -0.166083 4C 2dxy 0.028654 0.020663 0.038849 -0.204771 0.084081 -0.066224 4C 1f0 0.001443 -0.003656 0.004510 0.003836 0.005130 0.011657 4C 1f+1 0.004765 0.002411 -0.000127 0.008696 0.011316 0.003118 4C 1f-1 0.000367 -0.008527 -0.001567 0.020330 0.013938 0.015324 4C 1f+2 -0.006292 0.002561 -0.017838 -0.002418 -0.007337 -0.007053 4C 1f-2 0.003404 0.001838 -0.000456 -0.002960 0.008445 -0.004978 4C 1f+3 0.008479 -0.001710 -0.006682 0.008734 -0.001001 0.003953 4C 1f-3 0.012942 0.000713 -0.003593 0.020391 -0.005335 0.008858 5C 1s 0.002038 -0.006801 0.006211 0.005909 0.001212 -0.003263 5C 2s 0.007506 -0.019623 0.012395 0.011090 0.006234 -0.006090 5C 3s -0.208682 0.117354 0.095141 0.299130 -0.278281 -0.196438 5C 4s 1.233012 -0.374592 -1.282844 -2.931409 1.793393 2.164538 5C 5s 1.406335 5.081258 -0.198275 -1.941662 -1.953616 0.101477 5C 1pz -0.027694 -0.018251 0.016993 0.001619 -0.049114 0.043658 5C 1px -0.023802 0.023465 0.034812 0.003483 -0.031315 -0.052290 5C 1py 0.051545 0.017684 0.054789 -0.040899 0.012231 0.018742 5C 2pz -0.345755 0.134368 0.181772 0.623375 -0.522436 0.005129 5C 2px 0.631602 0.659331 0.177110 -0.377600 -0.430659 -1.006362 5C 2py 0.241123 -0.270052 -0.173010 -0.695608 0.689093 0.235256 5C 3pz -1.854126 -1.420031 0.075048 0.317937 1.420251 1.483681 5C 3px 2.095479 0.137218 0.321820 -1.606786 -0.155364 -3.096973 5C 3py 0.853114 1.725937 -0.475381 -0.473766 -1.422895 -1.732582 5C 1dz2 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-0.005735 0.007574 0.026696 -0.009406 -0.008020 5C 1f-3 0.011210 0.008707 -0.000880 -0.015922 0.005160 0.004234 6C 1s -0.002062 -0.006785 -0.006233 -0.005925 0.001189 0.003253 6C 2s -0.007569 -0.019596 -0.012461 -0.011140 0.006194 0.006074 6C 3s 0.209603 0.117909 -0.094541 -0.298481 -0.279611 0.195532 6C 4s -1.239141 -0.379907 1.280464 2.928474 1.807345 -2.157808 6C 5s -1.406102 5.079649 0.215116 1.948708 -1.952926 -0.105110 6C 1pz -0.027728 0.018129 0.017010 0.001547 0.048901 0.043858 6C 1px -0.023798 -0.023543 0.034663 0.003449 0.031631 -0.052163 6C 1py 0.051679 -0.017826 0.054717 -0.040846 -0.012322 0.018745 6C 2pz -0.348080 -0.135634 0.181186 0.622323 0.522980 0.006751 6C 2px 0.633985 -0.658885 0.174192 -0.378327 0.435815 -1.004125 6C 2py 0.243491 0.271191 -0.171855 -0.694262 -0.690991 0.232997 6C 3pz -1.852557 1.418375 0.079984 0.320045 -1.428084 1.478340 6C 3px 2.099683 -0.134585 0.319997 -1.606779 0.170293 -3.094605 6C 3py 0.849625 -1.722895 -0.481772 -0.476151 1.429990 -1.727265 6C 1dz2 0.012298 -0.005630 0.003617 -0.006017 -0.004156 0.002116 6C 1dxz 0.005537 -0.001418 -0.002998 -0.002399 -0.002616 0.008553 6C 1dyz -0.002699 -0.003958 0.004545 0.000946 -0.002305 0.007106 6C 1dx2y2 -0.008466 0.005441 0.005578 0.015148 0.006799 0.000862 6C 1dxy 0.006218 0.000330 0.004850 -0.001048 0.004815 -0.011294 6C 2dz2 -0.017130 -0.217220 0.205466 -0.191578 0.114156 0.057188 6C 2dxz -0.163014 0.068818 0.069427 0.123862 0.061170 0.060465 6C 2dyz 0.041608 -0.276930 -0.015891 -0.070311 -0.170283 0.143533 6C 2dx2y2 -0.203331 0.110795 0.133705 0.119227 -0.052038 0.086978 6C 2dxy 0.268559 -0.127168 -0.020207 -0.259813 -0.025668 -0.252096 6C 1f0 0.011587 0.000584 -0.002643 -0.010493 -0.005649 -0.004800 6C 1f+1 -0.018824 0.008688 0.005835 0.017501 0.005430 -0.000024 6C 1f-1 0.006843 -0.006258 0.000935 -0.011569 -0.007337 -0.003413 6C 1f+2 0.004135 -0.003272 0.007090 -0.012676 -0.013573 0.011024 6C 1f-2 0.001133 0.005955 -0.001304 -0.010311 -0.018489 0.027518 6C 1f+3 -0.019809 0.005692 0.007582 0.026682 0.009475 -0.007987 6C 1f-3 0.011259 -0.008692 -0.000903 -0.015914 -0.005188 0.004210 7C 1s -0.005934 0.000503 0.004336 -0.005051 -0.005260 -0.005732 7C 2s -0.014428 0.000143 0.009882 -0.009878 -0.017123 -0.013936 7C 3s -0.030910 -0.005686 -0.030399 -0.186813 0.303064 -0.074523 7C 4s 0.794468 0.336060 -0.290228 1.972243 -1.664958 1.228511 7C 5s 2.164304 -0.593496 0.522412 1.624111 3.793661 1.714405 7C 1pz -0.032326 0.022828 -0.001393 -0.001662 -0.031770 0.051533 7C 1px 0.048541 -0.005766 -0.050662 0.002087 -0.041048 -0.031849 7C 1py 0.031414 -0.005409 0.084105 0.038797 0.011141 -0.027334 7C 2pz -0.031515 0.278283 -0.339762 0.662147 -0.705871 0.441652 7C 2px -0.020110 -0.179798 0.171546 -0.687165 -0.456264 -0.539030 7C 2py 0.074471 0.143639 0.025638 0.133649 -0.475408 0.048633 7C 3pz 0.087723 -2.580869 -0.932751 0.904470 1.518941 0.575048 7C 3px -0.491656 -0.685714 0.473697 -2.405318 -0.786163 -1.692692 7C 3py 0.156182 -1.356755 -0.078615 0.104417 0.564030 -0.754422 7C 1dz2 0.002302 0.002486 0.006133 -0.006501 0.006103 -0.007292 7C 1dxz 0.005291 0.002351 -0.003227 0.006425 0.003363 0.000632 7C 1dyz -0.003048 0.006124 0.003734 -0.003638 0.001963 0.005750 7C 1dx2y2 0.009121 0.004921 0.003210 0.008714 0.000254 0.006134 7C 1dxy -0.001712 0.000755 -0.000891 0.009907 -0.001691 0.003041 7C 2dz2 -0.309173 -0.034101 -0.185651 -0.112060 -0.241247 -0.079431 7C 2dxz -0.002845 0.031377 -0.226933 0.186174 0.001312 0.207782 7C 2dyz 0.253215 0.054308 0.239239 0.130938 0.177775 0.188102 7C 2dx2y2 0.028301 -0.056565 -0.127765 -0.008143 0.003032 0.165942 7C 2dxy -0.029224 0.020580 -0.038769 0.204692 0.083796 0.066744 7C 1f0 0.001484 0.003624 0.004529 0.003861 -0.005145 0.011649 7C 1f+1 0.004776 -0.002430 -0.000120 0.008726 -0.011265 0.003083 7C 1f-1 0.000431 0.008496 -0.001520 0.020362 -0.013948 0.015275 7C 1f+2 -0.006314 -0.002488 -0.017839 -0.002449 0.007298 -0.007056 7C 1f-2 0.003401 -0.001832 -0.000468 -0.002949 -0.008400 -0.005006 7C 1f+3 0.008527 0.001722 -0.006671 0.008730 0.000990 0.003951 7C 1f-3 0.012998 -0.000726 -0.003580 0.020393 0.005338 0.008888 8C 1s -0.004426 -0.004033 0.007327 0.002631 0.003622 0.002404 8C 2s -0.010705 -0.010017 0.018952 -0.002223 0.002544 0.013684 8C 3s -0.064190 0.140622 -0.096142 0.169996 0.091394 -0.120933 8C 4s 0.955722 -0.707110 -0.088447 0.147869 0.427036 -0.354356 8C 5s 1.931609 -4.426854 -1.205507 -0.901889 2.529823 -2.272795 8C 1pz 0.050542 0.010487 0.001948 0.113173 0.086087 -0.045656 8C 1px 0.050816 -0.084548 0.102140 -0.052935 0.051132 -0.046756 8C 1py 0.055415 0.037112 -0.082423 -0.095563 -0.071348 0.075272 8C 2pz 0.301017 0.353981 -0.263280 0.712792 0.817039 -0.432034 8C 2px -0.073575 -0.359474 0.681583 0.042611 0.186511 -0.259598 8C 2py 0.482435 0.061307 -0.115289 -0.859077 -0.565435 0.529938 8C 3pz 0.335557 0.500168 0.308678 0.492641 -0.041654 -0.102380 8C 3px -0.617549 -0.094161 0.644495 0.311367 -0.369196 0.921380 8C 3py 0.619513 -0.321934 -0.353482 -0.410698 0.182834 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0.006796 -0.001306 4C 2dz2 -0.019680 0.033740 0.256966 -0.045413 0.239998 -0.244068 4C 2dxz 0.234144 0.378585 0.173270 -0.071487 -0.150321 0.089977 4C 2dyz 0.002151 -0.018079 0.092956 -0.064853 0.156034 -0.162433 4C 2dx2y2 -0.076693 0.139969 0.402071 0.320373 -0.259502 -0.197086 4C 2dxy 0.088605 -0.138481 -0.293804 -0.111351 0.090077 0.255923 4C 1f0 0.002229 -0.001720 -0.011321 0.004508 -0.009592 0.011367 4C 1f+1 0.008867 -0.001181 -0.012544 0.005811 -0.023823 0.006647 4C 1f-1 -0.000514 -0.012926 -0.008209 0.023059 -0.032742 0.008542 4C 1f+2 -0.011656 -0.009024 0.013004 -0.008114 0.027049 -0.022309 4C 1f-2 0.004726 0.003887 -0.009543 0.004300 -0.014548 0.012302 4C 1f+3 -0.006824 -0.006729 -0.002291 0.008865 -0.003907 -0.007575 4C 1f-3 -0.003763 -0.008838 0.001044 0.006358 -0.005590 -0.007391 5C 1s -0.002968 0.005053 0.008235 -0.000328 -0.003355 0.000889 5C 2s -0.007712 0.015793 0.024871 -0.004447 -0.009645 0.000462 5C 3s -0.007044 -0.214132 -0.353044 0.241698 0.114952 0.165656 5C 4s 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0.003024 0.001150 5C 2dz2 0.082322 -0.068285 0.182174 -0.087163 0.098548 0.045062 5C 2dxz 0.347921 0.022420 0.076349 -0.267512 0.275884 0.197282 5C 2dyz -0.145393 0.135012 -0.168647 0.219835 -0.117343 0.104564 5C 2dx2y2 0.205089 -0.110398 -0.133601 0.081026 0.211290 0.228361 5C 2dxy 0.138212 -0.354448 -0.046676 -0.220841 0.322874 0.133332 5C 1f0 -0.000062 0.016299 0.006459 -0.001361 -0.009627 -0.001081 5C 1f+1 -0.002716 -0.010731 -0.009426 -0.000847 0.003712 -0.001677 5C 1f-1 0.012035 0.008692 0.003920 -0.004340 -0.002449 -0.003309 5C 1f+2 0.009270 0.006672 0.007636 -0.014597 -0.004301 -0.013320 5C 1f-2 0.001478 -0.003420 0.024099 -0.023951 -0.003131 -0.017519 5C 1f+3 -0.002498 -0.010886 -0.019018 0.007279 0.005316 0.007311 5C 1f-3 -0.000163 0.002487 -0.000980 -0.005528 -0.001659 -0.002931 6C 1s 0.002979 0.005021 -0.008253 -0.000295 0.003369 0.000849 6C 2s 0.007739 0.015690 -0.024931 -0.004349 0.009684 0.000348 6C 3s 0.007170 -0.212501 0.353848 0.240523 -0.115005 0.166842 6C 4s 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-0.006330 -0.003041 0.001137 6C 2dz2 -0.082554 -0.068721 -0.182180 -0.085691 -0.098732 0.044382 6C 2dxz -0.347736 0.023129 -0.077774 -0.265836 -0.276086 0.197358 6C 2dyz 0.145954 0.135377 0.168627 0.218531 0.118412 0.104892 6C 2dx2y2 -0.204903 -0.109259 0.133630 0.081348 -0.211000 0.229067 6C 2dxy -0.138864 -0.354048 0.046208 -0.219741 -0.324889 0.133449 6C 1f0 -0.000091 -0.016273 0.006502 0.001368 -0.009677 0.001100 6C 1f+1 -0.002695 0.010692 -0.009449 0.000878 0.003760 0.001647 6C 1f-1 0.012027 -0.008709 0.003941 0.004328 -0.002466 0.003291 6C 1f+2 0.009286 -0.006659 0.007669 0.014581 -0.004248 0.013309 6C 1f-2 0.001534 0.003539 0.024135 0.023859 -0.003016 0.017594 6C 1f+3 -0.002501 0.010803 -0.019034 -0.007215 0.005357 -0.007377 6C 1f-3 -0.000163 -0.002487 -0.000954 0.005545 -0.001639 0.002912 7C 1s -0.008263 0.002086 -0.000556 -0.004352 -0.005223 0.002908 7C 2s -0.019728 0.007315 -0.002600 -0.015727 -0.018612 0.005882 7C 3s -0.058197 -0.110812 0.162671 0.319541 0.483572 0.141908 7C 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0.005806 0.008352 -0.010144 8C 2dz2 -0.374011 -0.226227 -0.009837 -0.206649 -0.422947 0.316054 8C 2dxz -0.013552 0.116022 -0.471633 0.606409 0.084471 0.104363 8C 2dyz 0.221209 0.479155 -0.693181 -0.234243 0.241638 -0.137599 8C 2dx2y2 -0.485546 0.180481 -0.383760 -0.346662 0.017316 -0.247565 8C 2dxy -0.486205 0.300780 -0.334932 -0.194193 0.267356 -0.632170 8C 1f0 0.025516 -0.017033 0.025680 0.007007 -0.013576 0.031136 8C 1f+1 0.005861 0.016224 -0.023014 0.006290 0.014548 -0.009415 8C 1f-1 -0.001656 -0.001653 -0.004286 0.014409 -0.000625 0.003460 8C 1f+2 -0.000496 0.002321 -0.007008 0.005695 0.004160 -0.000286 8C 1f-2 0.007611 -0.000203 0.004524 0.000242 0.003085 -0.000942 8C 1f+3 0.007998 0.008193 -0.014296 -0.025877 -0.003012 0.003532 8C 1f-3 0.003359 -0.009122 0.022788 -0.012816 -0.003773 0.003074 9C 1s -0.002015 0.001786 -0.000458 -0.002865 -0.000340 0.000333 9C 2s -0.010608 0.003810 0.003075 -0.001501 0.009948 0.006663 9C 3s 0.052757 0.019094 -0.071398 -0.098860 -0.211357 -0.116690 9C 4s 0.893367 0.132729 -0.109515 -0.003823 0.020836 -0.080637 9C 5s -0.225718 1.692347 -1.217533 -4.344078 -3.977410 -1.514050 9C 1pz 0.046649 -0.028533 -0.011787 -0.074059 -0.089624 -0.036131 9C 1px 0.018120 -0.032969 0.011966 -0.063456 -0.097707 0.044701 9C 1py 0.113196 0.088093 -0.079495 0.005450 -0.029841 -0.065958 9C 2pz 0.004689 -0.263567 -0.356446 -0.649332 -1.057307 -0.634234 9C 2px -0.095229 0.195879 -0.215366 -0.563454 -0.767952 0.552699 9C 2py 0.755831 0.531780 -0.324949 -0.193271 -0.598614 -0.270679 9C 3pz 0.561709 -0.423010 0.245029 0.366840 0.260440 0.019055 9C 3px -0.655627 -0.016441 0.792304 -0.411120 -0.148676 0.967375 9C 3py 0.149928 0.268484 -0.469694 0.471030 0.319572 -0.054531 9C 1dz2 -0.001700 -0.001796 0.002729 0.001683 0.004394 -0.000013 9C 1dxz -0.006107 -0.000589 0.001705 -0.009216 -0.008090 0.010195 9C 1dyz -0.003382 -0.004961 0.002065 -0.001151 -0.000319 0.001391 9C 1dx2y2 -0.006525 -0.014148 0.001274 -0.009530 -0.011771 -0.001365 9C 1dxy 0.011272 -0.000007 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-0.007222 3C 1f+2 0.012830 0.000366 0.010435 -0.015854 -0.007889 -0.005595 3C 1f-2 -0.003271 0.014078 0.017216 -0.005219 -0.017597 0.015186 3C 1f+3 -0.040672 0.020294 -0.004408 0.000308 0.033250 -0.009599 3C 1f-3 -0.021693 0.024804 0.001655 0.010873 -0.002465 0.018353 4C 1s 0.000336 -0.010963 0.004840 0.011432 0.004376 0.000840 4C 2s -0.000081 -0.026887 0.005621 0.026621 0.010659 0.002242 4C 3s 0.076929 -0.045305 0.539179 0.157335 0.112038 -0.052686 4C 4s -0.569767 1.164535 -3.430619 -1.740969 -0.321525 0.244886 4C 5s 0.905908 1.148045 -2.204505 -1.946273 -3.304638 -0.403472 4C 1pz -0.051081 -0.052475 0.127225 0.043148 0.079700 -0.033844 4C 1px 0.042807 -0.036312 0.020945 -0.048031 0.073193 0.092181 4C 1py 0.063700 0.036634 0.050235 0.068938 0.064990 0.006547 4C 2pz 0.192836 -0.477383 0.550038 0.637216 1.028931 -0.024659 4C 2px 0.053911 -0.180737 -0.016926 0.078052 0.045424 0.072074 4C 2py 0.207238 -0.196796 0.420745 0.445889 0.574968 0.023314 4C 3pz -2.239806 0.251930 -0.624133 0.058847 2.583841 0.321058 4C 3px 0.008499 -0.000834 -0.241210 -0.341537 0.422405 0.522550 4C 3py -0.368838 0.742369 -1.199214 0.391378 1.630567 0.127593 4C 1dz2 0.001241 -0.004660 0.014967 0.004217 -0.001093 0.006017 4C 1dxz -0.005768 -0.003320 0.013367 0.007365 -0.007400 -0.007348 4C 1dyz 0.007035 -0.001071 0.002645 0.000805 -0.000022 0.001821 4C 1dx2y2 0.001077 0.001193 -0.013956 -0.008154 0.002948 -0.000593 4C 1dxy 0.000389 0.001419 -0.007566 -0.001907 -0.000968 -0.000256 4C 2dz2 0.231594 0.645002 -0.401097 -0.136116 -0.315803 -0.097112 4C 2dxz 0.035425 0.093774 -0.066244 0.102507 -0.192012 -0.015272 4C 2dyz -0.300967 0.078614 -0.742822 -0.661892 -0.553728 0.081226 4C 2dx2y2 0.161315 0.165431 0.208604 0.121124 0.048550 0.097067 4C 2dxy 0.144751 0.240505 -0.323678 -0.140420 -0.188073 -0.102975 4C 1f0 -0.002414 -0.012252 0.013610 0.004233 0.003668 -0.007363 4C 1f+1 0.003219 -0.013072 0.031604 0.010498 0.010809 0.001402 4C 1f-1 0.006820 -0.017088 0.036273 0.025713 0.017418 -0.002999 4C 1f+2 -0.002088 0.003233 -0.038741 -0.019447 -0.006964 0.003446 4C 1f-2 0.006433 -0.003332 0.007418 0.004228 0.006964 0.005205 4C 1f+3 0.003174 -0.006378 0.001249 -0.002766 0.005899 0.001864 4C 1f-3 0.003717 0.006046 0.027270 0.008409 0.009414 -0.003714 5C 1s -0.004398 -0.006649 -0.006824 0.007526 0.007540 -0.007143 5C 2s -0.009740 -0.015927 -0.013258 0.017722 0.018713 -0.017618 5C 3s -0.110626 -0.035440 -0.333335 0.114989 0.084804 -0.008429 5C 4s 1.106916 0.633749 2.402217 -1.261804 -0.439648 0.334706 5C 5s 0.241051 0.464056 2.308271 -1.634265 -3.459751 2.529307 5C 1pz 0.014598 -0.068305 -0.063009 0.027654 0.058046 -0.004373 5C 1px -0.014842 0.001737 -0.025582 -0.079557 0.083102 -0.101688 5C 1py 0.055115 -0.046344 0.050547 -0.073406 -0.088055 -0.005631 5C 2pz -0.318870 -0.162261 -0.133733 0.185308 0.856586 -0.236899 5C 2px -0.240945 -0.111856 -0.237894 0.113223 0.359411 -0.226648 5C 2py 0.496910 -0.018190 0.349131 -0.298141 -1.061458 0.268826 5C 3pz 1.491347 -0.610783 0.032661 0.014071 2.192724 -0.934622 5C 3px 0.649401 -0.141671 0.057904 -0.547403 1.082796 -0.777927 5C 3py -0.979229 0.015785 -1.159364 -0.079912 -2.834880 0.900097 5C 1dz2 0.002983 -0.003648 -0.010887 0.003882 -0.003470 -0.005033 5C 1dxz 0.000788 -0.004064 -0.010344 0.007640 -0.004099 0.003665 5C 1dyz 0.002113 -0.001490 0.000899 0.008053 -0.001957 0.006401 5C 1dx2y2 0.002997 0.001668 0.008303 -0.003930 0.001806 0.004475 5C 1dxy 0.003734 0.001159 0.005896 -0.005350 0.002644 -0.001434 5C 2dz2 -0.277187 0.505758 -0.196756 0.196939 0.117382 0.106667 5C 2dxz 0.171994 -0.001221 0.024842 0.130177 -0.341403 0.070729 5C 2dyz -0.247685 -0.307303 -0.547221 0.343428 0.619614 -0.381310 5C 2dx2y2 -0.233786 0.281945 -0.222117 0.127855 0.201845 -0.026037 5C 2dxy -0.047797 -0.099318 -0.239744 0.182821 0.352082 -0.205331 5C 1f0 0.007318 -0.002590 0.002294 -0.005201 -0.011774 0.004550 5C 1f+1 -0.002811 -0.013311 -0.011908 0.004598 0.005891 -0.004093 5C 1f-1 0.003320 0.010708 0.003087 -0.002956 -0.009094 0.000042 5C 1f+2 0.007106 0.008385 0.017293 -0.013859 -0.009194 0.001743 5C 1f-2 0.010882 0.009146 0.028080 -0.014374 -0.012271 0.012526 5C 1f+3 -0.009074 0.001644 -0.025214 0.009102 0.017374 -0.004652 5C 1f-3 0.002188 -0.005287 0.022925 -0.015488 -0.002724 -0.002599 6C 1s -0.004356 -0.006720 0.006836 0.007462 0.007517 -0.007276 6C 2s -0.009622 -0.016060 0.013279 0.017604 0.018656 -0.017944 6C 3s -0.111604 -0.039486 0.334315 0.111264 0.084492 -0.010137 6C 4s 1.109015 0.661805 -2.410194 -1.236187 -0.436004 0.355424 6C 5s 0.223920 0.490280 -2.318123 -1.609983 -3.456991 2.547238 6C 1pz -0.014551 0.069025 -0.062471 -0.026874 -0.058034 0.004656 6C 1px 0.014128 -0.001336 -0.024597 0.079797 -0.083005 0.101762 6C 1py -0.055622 0.045732 0.051909 0.072895 0.087886 0.004840 6C 2pz 0.319558 0.163931 -0.133523 -0.184233 -0.855449 0.241981 6C 2px 0.242190 0.114550 -0.237422 -0.110241 -0.359291 0.228569 6C 2py -0.498279 0.013945 0.352017 0.294520 1.060011 -0.275362 6C 3pz -1.495888 0.610766 0.040691 -0.013988 -2.193930 0.928497 6C 3px -0.654924 0.141815 0.066373 0.547520 -1.084323 0.767167 6C 3py 0.984057 -0.003101 -1.159421 0.092256 2.836605 -0.887090 6C 1dz2 0.003004 -0.003782 0.010896 0.003773 -0.003486 -0.005116 6C 1dxz 0.000790 -0.004185 0.010393 0.007516 -0.004106 0.003565 6C 1dyz 0.002078 -0.001480 -0.000818 0.008060 -0.001958 0.006388 6C 1dx2y2 0.002999 0.001766 -0.008337 -0.003839 0.001812 0.004488 6C 1dxy 0.003795 0.001222 -0.005950 -0.005290 0.002643 -0.001438 6C 2dz2 -0.279601 0.503522 0.204961 0.194910 0.117053 0.106243 6C 2dxz 0.174102 -0.001143 -0.023293 0.129950 -0.341249 0.070156 6C 2dyz -0.247413 -0.313684 0.547355 0.337658 0.618406 -0.387910 6C 2dx2y2 -0.234561 0.279309 0.226515 0.125338 0.201427 -0.027290 6C 2dxy -0.046257 -0.102236 0.240440 0.179824 0.351584 -0.208680 6C 1f0 -0.007339 0.002561 0.002377 0.005177 0.011744 -0.004693 6C 1f+1 0.002782 0.013462 -0.011815 -0.004474 -0.005861 0.004279 6C 1f-1 -0.003321 -0.010747 0.002997 0.002935 0.009068 -0.000169 6C 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0.003706 -0.002471 -0.002763 0.000324 33O 2dz2 0.025532 -0.016777 -0.022729 0.000531 0.016410 -0.036541 33O 2dxz 0.016667 0.003700 0.065524 0.007301 -0.010912 0.000323 33O 2dyz -0.029321 0.013051 -0.011241 0.014270 -0.032671 -0.045109 33O 2dx2y2 0.030030 -0.001128 -0.031430 0.031372 -0.026820 -0.014831 33O 2dxy -0.014994 -0.020746 0.026110 -0.022496 -0.039188 -0.043910 33O 1f0 0.003334 0.004101 0.006256 0.000097 -0.001355 -0.000366 33O 1f+1 -0.000148 -0.002256 0.001930 -0.000988 0.000511 0.002924 33O 1f-1 0.000075 -0.000207 0.001950 -0.002665 -0.000621 0.002204 33O 1f+2 -0.001637 -0.000351 -0.007877 0.003261 -0.000305 -0.002942 33O 1f-2 0.003104 0.002095 -0.000324 0.001456 0.002119 0.000662 33O 1f+3 0.002129 0.000540 -0.004582 0.002726 -0.000141 -0.000649 33O 1f-3 0.001897 0.000283 -0.000154 0.000029 -0.001538 0.000119 34O 1s -0.003396 0.000461 0.010147 0.003316 -0.005778 0.004467 34O 2s -0.006590 0.003254 0.021952 0.003208 -0.008828 0.006801 34O 3s -0.022204 -0.041174 0.016821 0.080105 -0.090409 0.064279 34O 4s 0.315607 0.239127 -0.663332 -0.644401 0.822620 -0.539534 34O 5s -1.152560 -0.880483 2.529973 2.324772 -2.580477 1.348232 34O 1pz -0.025546 -0.014350 0.009212 0.024675 -0.032434 0.001084 34O 1px -0.006985 -0.025251 0.041081 0.054472 -0.010651 0.041919 34O 1py -0.009682 -0.012618 -0.030367 -0.008863 0.006049 -0.040008 34O 2pz -0.048973 0.000399 0.023114 0.110845 -0.156772 0.081792 34O 2px -0.012835 -0.066177 0.169442 0.142349 -0.052299 0.072520 34O 2py 0.011688 0.063046 -0.080671 -0.062338 0.122448 -0.163791 34O 3pz 0.521934 0.015328 -0.461527 -0.413400 0.914835 -0.670500 34O 3px -0.107991 0.193150 0.171720 0.067791 0.113539 -0.268625 34O 3py -0.255589 -0.545599 0.600479 0.562938 -1.165486 0.660212 34O 1dz2 -0.004106 0.001310 -0.001085 0.004256 -0.002672 -0.001531 34O 1dxz -0.004409 0.001363 -0.000783 -0.001939 0.003553 -0.001087 34O 1dyz -0.000320 -0.003153 0.005141 0.004222 -0.000529 0.001333 34O 1dx2y2 -0.002714 0.000516 -0.004663 -0.000885 0.000493 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-0.002463 35O 3s -0.023949 -0.048823 0.004470 0.049214 -0.113292 -0.076281 35O 4s 0.074566 0.388591 0.805909 -0.477924 0.970483 0.555329 35O 5s -0.050234 -1.350528 -3.352364 1.887675 -2.681784 -1.723967 35O 1pz 0.003128 -0.001838 -0.022426 0.025126 -0.028324 -0.005082 35O 1px -0.017309 -0.022464 -0.044189 0.036741 -0.016753 -0.036278 35O 1py -0.035783 0.021399 -0.022775 -0.011635 -0.008830 -0.048745 35O 2pz 0.028808 -0.001208 -0.035706 0.107935 -0.198378 -0.118355 35O 2px -0.011133 -0.018274 -0.205326 0.113895 -0.011445 -0.065866 35O 2py -0.073462 -0.042051 -0.105705 -0.000610 -0.090032 -0.169140 35O 3pz -0.463133 0.196029 0.567268 -0.596691 1.336643 0.852073 35O 3px 0.001833 -0.200630 -0.706041 0.156501 -0.065304 0.112641 35O 3py 0.244123 0.357575 0.287245 -0.167237 0.748750 0.431066 35O 1dz2 0.001343 0.001729 0.001161 0.001959 -0.000728 0.002814 35O 1dxz 0.002192 -0.000473 -0.002405 0.001621 0.003658 -0.000067 35O 1dyz -0.000403 0.001561 0.000444 -0.006556 0.002946 0.002078 35O 1dx2y2 0.001375 0.000408 0.009356 -0.001103 -0.000853 -0.000449 35O 1dxy 0.000980 0.002260 0.000574 -0.000656 0.002532 0.002794 35O 2dz2 0.035817 0.020471 0.021265 -0.035475 0.008907 0.016338 35O 2dxz 0.018315 -0.014630 -0.036484 0.031298 0.032601 -0.016270 35O 2dyz -0.009239 0.022206 0.008691 -0.039928 0.032889 0.073307 35O 2dx2y2 0.022948 -0.011136 -0.032816 -0.006347 -0.002827 -0.003992 35O 2dxy 0.021313 0.027076 -0.083251 -0.013671 0.031766 -0.013688 35O 1f0 -0.001745 -0.001033 -0.000494 0.000086 -0.000546 0.000087 35O 1f+1 0.001263 0.001957 0.007389 -0.000850 -0.003577 -0.000306 35O 1f-1 0.001007 0.001083 0.004292 0.000719 -0.002147 -0.000905 35O 1f+2 0.000091 0.001373 -0.000180 0.000830 0.002729 0.001190 35O 1f-2 -0.000966 -0.000543 0.002131 -0.001640 -0.001708 0.000632 35O 1f+3 -0.001643 -0.001562 0.004872 -0.002143 -0.000613 -0.000606 35O 1f-3 -0.001709 -0.000561 0.006455 -0.001286 -0.001843 -0.000354 276 277 278 279 280 281 1.14426 1.15123 1.16142 1.17879 1.19851 1.23548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.001311 0.002634 -0.009349 0.000897 0.000266 0.001213 0Cr 2s -0.003446 -0.003673 0.046669 -0.004699 0.001607 -0.002664 0Cr 3s 0.012754 0.031396 -0.053180 0.004808 0.006662 0.012705 0Cr 4s 0.030761 0.021460 -0.602853 0.068335 -0.023765 0.015616 0Cr 5s -0.334432 0.367323 5.157523 -0.489854 0.398713 -0.143159 0Cr 6s 0.166260 0.077368 -0.763436 0.050733 -0.059842 -0.000107 0Cr 1pz 0.016412 0.010701 -0.004684 -0.011298 -0.025685 -0.019488 0Cr 1px -0.002281 -0.020280 0.029147 -0.011442 -0.013467 -0.010294 0Cr 1py -0.001916 -0.016196 0.007327 0.010801 0.004778 0.009202 0Cr 2pz -0.059393 -0.036735 0.015899 0.043910 0.093443 0.077434 0Cr 2px 0.006878 0.059868 -0.102993 0.042063 0.045129 0.039943 0Cr 2py 0.002058 0.057596 -0.026810 -0.042277 -0.018894 -0.036026 0Cr 3pz 0.081310 0.003530 -0.033105 -0.073407 -0.175278 -0.156818 0Cr 3px 0.031674 0.194774 0.057973 -0.039624 -0.000635 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0Cr 3dxy -0.591883 1.346669 -0.527977 0.635471 -0.152931 0.518272 0Cr 4pz -0.605098 0.647527 1.038144 0.026335 2.299523 0.517708 0Cr 4px -0.845327 -5.084890 0.432230 -0.233706 -0.825552 0.256571 0Cr 4py -0.977740 -0.118845 0.103307 0.646441 -0.970536 -0.456271 0Cr 4dz2 0.090680 0.027541 0.070880 0.109752 -0.025502 -0.260393 0Cr 4dxz 0.166650 0.063283 -0.037550 -0.048913 -0.015672 -0.001500 0Cr 4dyz 0.240586 0.153253 -0.061469 0.169735 -0.348110 -0.791335 0Cr 4dx2y2 0.114891 -0.126115 0.076054 -0.115850 -0.164870 -0.201522 0Cr 4dxy 0.089896 -0.077196 0.003217 -0.021174 -0.153579 -0.274428 0Cr 1f0 0.006836 0.007627 0.000777 0.001735 0.009933 0.010969 0Cr 1f+1 0.000152 -0.009292 0.000835 0.007599 -0.011559 -0.002059 0Cr 1f-1 0.007933 -0.002511 0.000633 -0.004842 -0.002826 0.001565 0Cr 1f+2 -0.004323 -0.020128 -0.001499 0.001457 0.009123 0.012802 0Cr 1f-2 -0.004158 -0.008700 0.003162 0.013099 -0.001102 -0.007004 0Cr 1f+3 -0.003209 -0.012540 0.000151 -0.002443 -0.012796 -0.004633 0Cr 1f-3 0.002338 -0.018869 -0.001011 -0.005060 0.001749 0.006032 1Cr 1s -0.001319 -0.002644 -0.009345 0.000898 -0.000274 0.001211 1Cr 2s 0.003507 0.003724 0.046661 -0.004703 -0.001574 -0.002659 1Cr 3s -0.012772 -0.031457 -0.053131 0.004807 -0.006712 0.012684 1Cr 4s -0.031657 -0.022133 -0.602807 0.068373 0.023315 0.015577 1Cr 5s 0.339319 -0.362219 5.157744 -0.490584 -0.394883 -0.142887 1Cr 6s -0.166585 -0.078105 -0.763392 0.050879 0.059335 -0.000383 1Cr 1pz 0.016638 0.010724 0.004657 0.011293 -0.025701 0.019447 1Cr 1px -0.002376 -0.020307 -0.029123 0.011431 -0.013506 0.010281 1Cr 1py -0.001585 -0.016189 -0.007346 -0.010784 0.004789 -0.009214 1Cr 2pz -0.060241 -0.036817 -0.015799 -0.043892 0.093510 -0.077291 1Cr 2px 0.007221 0.059965 0.102921 -0.042032 0.045268 -0.039895 1Cr 2py 0.000831 0.057570 0.026885 0.042218 -0.018936 0.036054 1Cr 3pz 0.081935 0.003541 0.033016 0.073330 -0.175471 0.156723 1Cr 3px 0.031496 0.194730 -0.058162 0.039690 -0.000766 0.070653 1Cr 3py 0.063278 -0.049804 -0.024824 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0.634795 0.152088 0.516392 1Cr 4pz -0.587446 0.650287 -1.039565 -0.024711 2.300560 -0.517662 1Cr 4px -0.848437 -5.085164 -0.427195 0.232018 -0.825765 -0.257046 1Cr 4py -0.937482 -0.114994 -0.101555 -0.647267 -0.969332 0.452631 1Cr 4dz2 -0.093014 -0.027773 0.070772 0.109917 0.025581 -0.260195 1Cr 4dxz -0.166753 -0.063282 -0.037538 -0.048971 0.015627 -0.001727 1Cr 4dyz -0.242349 -0.153296 -0.061875 0.169983 0.348550 -0.791019 1Cr 4dx2y2 -0.112789 0.126729 0.075904 -0.115863 0.165194 -0.201386 1Cr 4dxy -0.086246 0.077781 0.003074 -0.021316 0.153911 -0.274695 1Cr 1f0 0.006872 0.007631 -0.000791 -0.001730 0.009939 -0.010947 1Cr 1f+1 0.000160 -0.009293 -0.000822 -0.007605 -0.011555 0.002059 1Cr 1f-1 0.008056 -0.002506 -0.000645 0.004843 -0.002835 -0.001535 1Cr 1f+2 -0.004347 -0.020131 0.001522 -0.001461 0.009137 -0.012802 1Cr 1f-2 -0.004120 -0.008704 -0.003157 -0.013096 -0.001101 0.007037 1Cr 1f+3 -0.003221 -0.012545 -0.000131 0.002432 -0.012799 0.004614 1Cr 1f-3 0.002399 -0.018864 0.001018 0.005057 0.001754 -0.006031 2C 1s -0.000020 0.000516 0.000135 0.001283 -0.000643 -0.004258 2C 2s 0.000993 0.001882 0.001169 0.016156 0.005649 -0.013080 2C 3s 0.048002 -0.009015 0.034710 -0.618163 -0.331827 0.208567 2C 4s -0.468658 -0.076184 -0.135192 3.166197 1.626561 -0.883003 2C 5s -0.982560 -0.674550 2.649950 -0.264982 -2.717230 3.982618 2C 1pz 0.008833 0.013799 0.046523 0.077945 0.012649 -0.045352 2C 1px 0.003653 0.004076 -0.017270 -0.004199 0.025584 0.018255 2C 1py 0.016912 -0.001999 -0.011464 0.056218 0.069566 0.010436 2C 2pz 0.283134 0.264784 0.192275 1.615080 0.956643 -0.467187 2C 2px -1.135196 -0.681240 -0.386999 0.261784 -0.211290 -0.042857 2C 2py -0.299966 -0.086023 -0.291477 0.926783 0.491423 0.026653 2C 3pz -0.518724 -0.217507 0.609332 0.696669 -0.191039 0.862583 2C 3px 0.793407 0.429923 0.312063 0.461003 0.493041 0.215834 2C 3py 0.330820 0.008416 0.399133 0.832559 0.101127 0.330366 2C 1dz2 -0.016881 -0.007381 -0.004992 -0.007144 0.002493 0.007699 2C 1dxz 0.023375 0.018020 0.013035 -0.001454 0.012451 -0.002001 2C 1dyz 0.002859 -0.000333 -0.008965 -0.008298 -0.009936 0.006707 2C 1dx2y2 -0.008922 -0.002497 -0.010742 -0.004970 0.008232 0.007856 2C 1dxy -0.005154 -0.002016 -0.000763 -0.003941 -0.001023 -0.003053 2C 2dz2 -0.428633 -0.168379 -0.130038 0.558171 0.076338 -0.061321 2C 2dxz 0.905079 0.533300 0.258178 0.252335 0.418995 -0.062379 2C 2dyz -0.084505 -0.056222 -0.192417 0.776778 0.520961 -0.162705 2C 2dx2y2 -0.028317 -0.022564 -0.253997 -0.292453 -0.225193 0.259269 2C 2dxy 0.080522 0.042103 -0.028685 0.105442 0.202819 -0.077193 2C 1f0 0.002475 0.003077 -0.009636 0.005474 0.000211 0.002215 2C 1f+1 -0.018249 -0.009987 -0.013213 0.008806 0.003338 0.000572 2C 1f-1 -0.004225 0.002251 0.000811 0.041193 0.027999 -0.021086 2C 1f+2 0.013648 0.004844 0.010166 -0.019098 -0.006487 0.006140 2C 1f-2 0.006089 0.005710 0.004470 0.015454 0.011507 -0.008442 2C 1f+3 0.021894 0.013056 0.004171 0.006771 0.009069 -0.001095 2C 1f-3 -0.007599 -0.005012 -0.007526 0.006320 0.002687 0.004296 3C 1s 0.000508 0.004699 0.002281 -0.003687 0.000652 0.004255 3C 2s -0.003854 0.013110 0.003066 -0.021597 0.010810 0.015147 3C 3s 0.244595 -0.034237 0.163453 0.615538 -0.458749 -0.269622 3C 4s -0.736860 -0.985320 -1.387857 -2.735390 2.246917 1.006661 3C 5s 1.514716 -0.587019 3.129672 -0.685831 -3.179319 -4.394335 3C 1pz -0.042709 0.016990 0.033470 -0.080811 0.018204 0.019569 3C 1px -0.034137 0.013354 -0.048079 -0.013188 0.006528 -0.049680 3C 1py 0.040572 0.008000 0.009404 0.066104 -0.059902 -0.043665 3C 2pz -0.757584 0.329575 -0.095052 -1.219062 0.781301 0.400072 3C 2px 0.394507 -1.256997 -0.714881 -0.299318 0.471535 0.290262 3C 2py 0.716073 -0.123793 0.612972 1.060016 -0.984666 -0.249404 3C 3pz 0.270011 -0.313478 0.286218 -0.529138 0.060563 -0.606682 3C 3px -0.784369 0.787769 0.111356 -0.936758 0.050916 -0.620650 3C 3py -0.023069 0.438111 -0.164199 0.876897 -0.080887 0.425378 3C 1dz2 0.003200 -0.000877 0.003849 -0.001290 0.008244 -0.001367 3C 1dxz -0.005206 0.016011 0.002637 0.001202 0.000006 -0.006332 3C 1dyz -0.015236 0.019554 0.011860 -0.018632 0.003162 0.005653 3C 1dx2y2 0.001684 -0.001197 -0.002836 0.003564 0.008457 -0.002981 3C 1dxy 0.007790 -0.017322 -0.013316 0.010435 0.003291 -0.001424 3C 2dz2 0.085705 -0.044712 0.028925 0.016029 -0.066280 -0.024604 3C 2dxz -0.463930 0.464066 -0.166856 -0.294020 0.211470 -0.023547 3C 2dyz 0.012073 0.694125 0.700083 0.369733 -0.585662 -0.280422 3C 2dx2y2 0.075273 0.194164 0.021439 0.403752 -0.355225 -0.273190 3C 2dxy 0.629499 -0.551308 -0.146638 0.737378 -0.400277 -0.163859 3C 1f0 0.022363 -0.014564 -0.011702 0.036293 -0.017331 -0.014199 3C 1f+1 0.001863 -0.012769 -0.007732 -0.005345 0.005887 0.002470 3C 1f-1 0.006953 0.000388 0.006635 0.007809 -0.009399 -0.010483 3C 1f+2 0.013759 -0.002794 0.008731 0.015009 -0.017878 -0.013168 3C 1f-2 0.010256 0.004943 0.008304 0.031789 -0.019756 -0.011141 3C 1f+3 -0.004003 -0.017663 -0.027821 -0.010004 0.016031 0.000611 3C 1f-3 -0.002903 0.013427 0.004115 0.000739 -0.008499 -0.008290 4C 1s 0.008687 -0.000458 -0.008904 0.024508 0.008042 0.001070 4C 2s 0.025533 -0.001990 -0.018119 0.063097 0.018862 0.003774 4C 3s -0.229886 0.071458 -0.252023 -0.100889 0.174416 -0.212727 4C 4s 0.674738 -0.348334 2.361662 -1.616953 -1.708838 1.565692 4C 5s -0.738700 -0.263837 -0.717473 -3.928264 -0.367857 2.351805 4C 1pz -0.032715 0.003499 0.045253 0.081338 0.066968 -0.042618 4C 1px -0.036725 -0.009040 -0.028221 0.014524 0.085005 0.006242 4C 1py -0.009973 0.003605 -0.034185 0.058157 0.070691 0.022581 4C 2pz -0.115672 -0.197624 0.491313 1.638504 0.655295 -0.046673 4C 2px 0.084081 0.327091 0.022398 0.031593 0.434680 -0.303002 4C 2py 0.058257 0.045081 0.356014 0.955908 0.350684 -0.202310 4C 3pz -0.050279 -0.368296 2.702794 0.574955 -1.697771 4.424616 4C 3px -0.386557 -0.138909 0.479764 0.077775 -0.280408 0.609123 4C 3py -0.596236 -0.140006 1.737928 0.215940 -0.812576 3.219190 4C 1dz2 -0.000147 -0.003295 -0.015093 0.003931 -0.002994 0.000653 4C 1dxz 0.001841 0.003641 -0.008302 0.001244 0.001377 -0.003355 4C 1dyz -0.007861 0.000323 -0.000714 0.005509 0.004277 -0.000908 4C 1dx2y2 0.008245 -0.003672 0.015454 0.000660 -0.009289 0.001709 4C 1dxy 0.004152 -0.001325 0.011728 0.001736 -0.004759 -0.002128 4C 2dz2 0.183597 0.016870 0.056474 -0.650803 -0.686207 0.241977 4C 2dxz 0.249259 0.145504 -0.160888 -0.369764 -0.017307 -0.001434 4C 2dyz -0.026513 -0.030405 0.242860 -1.017578 -0.470384 0.256519 4C 2dx2y2 -0.167856 -0.017196 0.214627 0.315892 0.031576 -0.064963 4C 2dxy 0.074718 -0.020304 0.095745 -0.203177 -0.007892 -0.003295 4C 1f0 -0.002804 0.002277 -0.008153 0.003151 0.013918 -0.008354 4C 1f+1 -0.009388 0.002479 -0.020223 -0.004440 0.013613 -0.010532 4C 1f-1 -0.004770 -0.000270 -0.013831 0.051263 0.030449 -0.004313 4C 1f+2 0.003558 -0.011801 0.020565 -0.010076 -0.014392 0.018833 4C 1f-2 -0.005027 0.001185 -0.006887 0.013864 0.011896 -0.003713 4C 1f+3 -0.002153 -0.009165 -0.000995 0.012375 0.003393 0.005206 4C 1f-3 -0.003399 0.001428 -0.010220 -0.001381 -0.004803 -0.004959 5C 1s -0.009593 0.003872 -0.017142 -0.019192 0.010388 0.003065 5C 2s -0.023696 0.012271 -0.039001 -0.050746 0.024015 0.007707 5C 3s -0.108019 -0.158216 -0.219446 0.159324 0.188702 0.134751 5C 4s 1.414044 0.548542 2.919417 0.788992 -2.088136 -1.559357 5C 5s 1.165565 -0.353087 0.287541 3.672696 -0.368169 -2.275295 5C 1pz -0.016756 -0.052343 0.043914 -0.048749 0.084994 0.070060 5C 1px 0.004609 -0.006643 -0.044372 -0.021853 0.008234 -0.039257 5C 1py 0.057391 0.027249 0.035679 0.069726 -0.094588 -0.003634 5C 2pz -0.346291 -0.264839 -0.142591 -0.953316 0.768336 0.285304 5C 2px -0.190562 0.342459 -0.048701 -0.855207 0.435589 -0.139799 5C 2py 0.451081 0.242455 0.120162 1.277344 -0.770025 -0.350125 5C 3pz 0.519661 -0.290413 1.701858 -1.005121 -1.338735 -3.033469 5C 3px 0.842558 -0.191096 1.164696 -0.584869 -0.874650 -1.717624 5C 3py -0.984594 0.055750 -2.266569 0.972934 1.614855 4.552346 5C 1dz2 -0.005612 -0.003127 -0.012143 0.006357 -0.003176 -0.001915 5C 1dxz -0.006654 -0.000269 -0.011446 -0.000802 0.003551 0.002291 5C 1dyz -0.001838 0.006458 0.004027 0.004752 -0.000481 0.000157 5C 1dx2y2 0.000268 0.004445 0.017638 -0.005446 -0.011426 0.001727 5C 1dxy 0.000540 0.002375 0.005197 0.001244 -0.004403 -0.003773 5C 2dz2 -0.035530 -0.031066 -0.208928 0.165863 -0.157869 0.065490 5C 2dxz -0.048592 0.374962 0.148645 0.295854 -0.456232 -0.314303 5C 2dyz -0.461273 -0.071554 -0.627223 -0.778498 0.702900 0.213443 5C 2dx2y2 -0.076868 -0.106580 -0.091081 -0.526151 0.259156 0.011805 5C 2dxy -0.210058 -0.183820 -0.134366 -0.487527 0.510345 0.430626 5C 1f0 0.009849 0.005108 0.011612 0.023929 -0.019514 -0.007958 5C 1f+1 -0.012301 -0.006792 -0.010611 0.010362 0.007101 0.009654 5C 1f-1 0.008991 0.003289 0.006838 0.016644 -0.019123 -0.006835 5C 1f+2 0.013949 0.000940 0.017799 0.024852 -0.024787 -0.005801 5C 1f-2 0.015281 0.000310 0.026255 0.020998 -0.027207 -0.003973 5C 1f+3 -0.015130 -0.011189 -0.027409 -0.001527 0.014181 0.013977 5C 1f-3 0.005741 -0.001162 0.006592 -0.006725 0.003055 -0.005811 6C 1s 0.009494 -0.003890 -0.017137 -0.019203 -0.010394 0.003081 6C 2s 0.023455 -0.012310 -0.038989 -0.050768 -0.024027 0.007754 6C 3s 0.107986 0.157840 -0.219192 0.159025 -0.189090 0.134453 6C 4s -1.408022 -0.544599 2.917236 0.791649 2.091234 -1.557391 6C 5s -1.136835 0.355274 0.286918 3.674105 0.368786 -2.278779 6C 1pz -0.016792 -0.052392 -0.043979 0.048811 0.084958 -0.069856 6C 1px 0.005751 -0.006565 0.044429 0.021878 0.008254 0.039280 6C 1py 0.057603 0.027241 -0.035626 -0.069778 -0.094585 0.003667 6C 2pz -0.344695 -0.265021 0.142348 0.953620 0.768157 -0.285153 6C 2px -0.187810 0.342611 0.048043 0.855663 0.435056 0.140207 6C 2py 0.449306 0.242683 -0.119935 -1.277788 -0.769577 0.349794 6C 3pz 0.526406 -0.293472 -1.700352 1.004012 -1.342964 3.032052 6C 3px 0.849747 -0.192881 -1.163505 0.584041 -0.877131 1.717647 6C 3py -0.989090 0.060095 2.264610 -0.970714 1.620671 -4.552095 6C 1dz2 0.005530 0.003101 -0.012144 0.006350 0.003163 -0.001896 6C 1dxz 0.006678 0.000260 -0.011438 -0.000813 -0.003562 0.002279 6C 1dyz 0.001915 -0.006453 0.004035 0.004750 0.000481 0.000156 6C 1dx2y2 -0.000192 -0.004420 0.017627 -0.005437 0.011444 0.001754 6C 1dxy -0.000550 -0.002363 0.005187 0.001249 0.004408 -0.003760 6C 2dz2 0.037228 0.030882 -0.209096 0.165746 0.157744 0.065837 6C 2dxz 0.048523 -0.375030 0.148628 0.295907 0.456232 -0.313775 6C 2dyz 0.456784 0.070747 -0.626710 -0.779159 -0.703243 0.213707 6C 2dx2y2 0.076669 0.106542 -0.091021 -0.526375 -0.258762 0.010737 6C 2dxy 0.207673 0.183673 -0.134137 -0.487807 -0.510504 0.430263 6C 1f0 0.009798 0.005103 -0.011605 -0.023939 -0.019514 0.007934 6C 1f+1 -0.012254 -0.006772 0.010604 -0.010349 0.007130 -0.009676 6C 1f-1 0.009003 0.003291 -0.006827 -0.016651 -0.019125 0.006819 6C 1f+2 0.013920 0.000922 -0.017778 -0.024875 -0.024794 0.005784 6C 1f-2 0.015107 0.000266 -0.026222 -0.021032 -0.027225 0.003967 6C 1f+3 -0.015098 -0.011160 0.027398 0.001552 0.014212 -0.013989 6C 1f-3 0.005772 -0.001178 -0.006578 0.006710 0.003041 0.005817 7C 1s -0.008674 0.000442 -0.008902 0.024505 -0.008067 0.001004 7C 2s -0.025497 0.001953 -0.018113 0.063087 -0.018923 0.003592 7C 3s 0.229193 -0.071668 -0.251998 -0.100666 -0.174373 -0.212152 7C 4s -0.669884 0.351317 2.361229 -1.618174 1.710406 1.565407 7C 5s 0.725916 0.262361 -0.716280 -3.929395 0.367759 2.358952 7C 1pz -0.032391 0.003506 -0.045189 -0.081341 0.066973 0.042634 7C 1px -0.038241 -0.009220 0.028142 -0.014491 0.084968 -0.006191 7C 1py -0.010208 0.003632 0.034127 -0.058062 0.070707 -0.022334 7C 2pz -0.117773 -0.197908 -0.491135 -1.637720 0.655889 0.048786 7C 2px 0.083256 0.326944 -0.022949 -0.031096 0.434458 0.303302 7C 2py 0.056733 0.044801 -0.355875 -0.955570 0.350864 0.203228 7C 3pz -0.061714 -0.370605 -2.699557 -0.575788 -1.696103 -4.426307 7C 3px -0.395690 -0.140141 -0.479292 -0.077447 -0.280387 -0.610252 7C 3py -0.602497 -0.141250 -1.736324 -0.215618 -0.811511 -3.221097 7C 1dz2 0.000223 0.003288 -0.015098 0.003943 0.002980 0.000663 7C 1dxz -0.001975 -0.003668 -0.008301 0.001253 -0.001387 -0.003331 7C 1dyz 0.007889 -0.000320 -0.000716 0.005505 -0.004277 -0.000884 7C 1dx2y2 -0.008230 0.003690 0.015448 0.000656 0.009298 0.001683 7C 1dxy -0.004158 0.001332 0.011727 0.001736 0.004765 -0.002120 7C 2dz2 -0.185483 -0.016955 0.056307 -0.650251 0.686528 0.242931 7C 2dxz -0.250167 -0.145696 -0.160511 -0.369631 0.017506 -0.002030 7C 2dyz 0.026764 0.030897 0.242989 -1.017439 0.470958 0.258135 7C 2dx2y2 0.169303 0.017435 0.214267 0.315767 -0.031393 -0.063929 7C 2dxy -0.076566 0.020336 0.095849 -0.203326 0.008190 -0.002266 7C 1f0 -0.002703 0.002291 0.008141 -0.003158 0.013924 0.008369 7C 1f+1 -0.009419 0.002492 0.020212 0.004421 0.013621 0.010565 7C 1f-1 -0.004754 -0.000241 0.013824 -0.051253 0.030485 0.004374 7C 1f+2 0.003503 -0.011826 -0.020551 0.010090 -0.014397 -0.018854 7C 1f-2 -0.005107 0.001185 0.006880 -0.013856 0.011904 0.003735 7C 1f+3 -0.002203 -0.009168 0.001001 -0.012368 0.003405 -0.005189 7C 1f-3 -0.003368 0.001440 0.010227 0.001354 -0.004800 0.004959 8C 1s -0.000470 -0.004696 0.002286 -0.003686 -0.000650 0.004232 8C 2s 0.003942 -0.013105 0.003086 -0.021601 -0.010803 0.015073 8C 3s -0.243791 0.034369 0.163054 0.615879 0.458721 -0.268839 8C 4s 0.723926 0.983971 -1.387016 -2.736802 -2.247030 1.004963 8C 5s -1.541722 0.590628 3.126193 -0.683089 3.184841 -4.389703 8C 1pz -0.042351 0.016985 -0.033495 0.080848 0.018151 -0.019491 8C 1px -0.033737 0.013407 0.048079 0.013225 0.006550 0.049540 8C 1py 0.040699 0.008025 -0.009355 -0.066144 -0.059907 0.043712 8C 2pz -0.756122 0.329654 0.094039 1.219903 0.781250 -0.399664 8C 2px 0.407244 -1.255963 0.715679 0.299290 0.472078 -0.291451 8C 2py 0.718777 -0.124162 -0.612075 -1.060893 -0.984563 0.248045 8C 3pz 0.276204 -0.313917 -0.285835 0.528893 0.059588 0.607214 8C 3px -0.788258 0.787085 -0.112052 0.937150 0.049929 0.620050 8C 3py -0.031497 0.438404 0.163806 -0.876969 -0.079998 -0.424621 8C 1dz2 -0.003238 0.000882 0.003854 -0.001287 -0.008244 -0.001380 8C 1dxz 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0Cr 5s 0.008145 -0.160520 -0.026345 0.560609 -0.136312 3.152052 0Cr 6s -0.036488 0.072442 -0.036555 0.001308 0.022981 -0.313554 0Cr 1pz -0.008899 -0.030977 -0.010534 -0.060282 -0.011914 -0.004441 0Cr 1px 0.000517 -0.006145 0.007815 0.006776 -0.006145 0.040732 0Cr 1py -0.002345 0.012311 -0.038753 -0.058832 -0.005708 0.029201 0Cr 2pz 0.035330 0.111554 0.039617 0.238683 0.050000 0.015376 0Cr 2px -0.002778 0.022541 -0.030255 -0.023423 0.024090 -0.154635 0Cr 2py 0.017980 -0.047355 0.152444 0.233476 0.021261 -0.114789 0Cr 3pz -0.066355 -0.040605 -0.039574 -0.493079 -0.086613 0.005248 0Cr 3px 0.017968 -0.018132 0.039244 -0.001316 -0.027661 0.213502 0Cr 3py -0.160080 0.063482 -0.225574 -0.483200 -0.027734 0.215535 0Cr 1dz2 0.019042 0.036512 0.006586 -0.001738 0.048681 -0.043060 0Cr 1dxz 0.006718 -0.070482 -0.014426 0.004786 0.001052 -0.062569 0Cr 1dyz 0.032967 -0.040695 0.018120 0.000085 0.136966 -0.006322 0Cr 1dx2y2 -0.018081 -0.029897 0.024181 -0.005631 0.028960 0.101805 0Cr 1dxy 0.079957 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0.020131 0.073353 0.027237 -0.003246 0.047432 -0.043699 2C 1px -0.044541 0.089432 -0.038841 -0.036242 0.014506 0.066760 2C 1py -0.094735 0.031819 0.101920 0.000603 -0.032253 0.067810 2C 2pz 0.050670 0.222704 0.834859 -0.378961 -0.113843 -0.892735 2C 2px -0.616806 0.291817 0.195616 0.051589 -0.032715 -0.022320 2C 2py 0.027828 0.801836 0.272502 -0.171142 0.063087 -0.354303 2C 3pz 0.374349 0.414824 0.747066 -0.262049 0.387385 -0.295229 2C 3px -0.320642 0.599731 0.340958 -0.382582 0.015039 0.517500 2C 3py -0.501315 0.529551 0.576325 -0.162832 0.197648 0.204860 2C 1dz2 -0.000195 -0.011947 0.009884 0.003267 -0.010828 0.003745 2C 1dxz 0.021616 -0.019085 0.005507 -0.003440 0.001657 -0.008757 2C 1dyz 0.001250 -0.002212 -0.024722 0.005134 0.002032 0.002960 2C 1dx2y2 -0.003014 0.013659 0.009364 0.000135 -0.004184 0.009615 2C 1dxy -0.001853 -0.007469 0.002106 -0.001277 0.000229 -0.003087 2C 2dz2 -0.059540 0.489199 0.058532 0.020166 -0.005857 -0.292851 2C 2dxz 0.467971 0.021230 -0.037291 -0.316421 0.051489 -0.124898 2C 2dyz -0.270928 0.408861 0.338027 -0.079151 -0.121756 -0.195499 2C 2dx2y2 0.038715 0.453289 -0.395525 0.069500 0.110428 0.293993 2C 2dxy -0.178947 0.071097 0.078222 -0.127030 -0.041358 0.082127 2C 1f0 0.002275 0.022331 -0.007221 0.010679 -0.001550 0.000172 2C 1f+1 -0.012936 0.023354 0.001613 -0.012984 0.001217 0.009484 2C 1f-1 -0.002310 0.003597 0.022817 -0.006214 0.001497 -0.024437 2C 1f+2 0.004779 -0.013432 -0.007848 0.002740 -0.003955 0.011767 2C 1f-2 0.010287 0.001516 0.007023 -0.019589 0.008723 -0.010853 2C 1f+3 0.020207 0.005484 -0.005418 -0.014246 0.008093 -0.006013 2C 1f-3 -0.015225 0.014265 -0.002716 0.004416 -0.000851 0.011483 3C 1s -0.013628 -0.005855 -0.005223 -0.005577 -0.000545 -0.014655 3C 2s -0.038025 -0.011637 -0.020909 -0.017463 -0.003905 -0.047765 3C 3s 0.246563 -0.110563 0.461584 0.202216 0.116609 0.641743 3C 4s 0.044148 1.349214 -2.267220 -0.662774 -0.492428 -2.466693 3C 5s 1.214053 1.549464 -2.441371 1.242898 2.005289 2.163225 3C 1pz -0.006512 0.091789 -0.009145 -0.042717 0.069482 -0.029560 3C 1px 0.113325 0.076784 0.045651 0.033792 -0.052629 0.097720 3C 1py -0.025936 0.004400 0.118908 -0.019702 0.042461 0.016975 3C 2pz -0.057352 0.021616 -0.701510 -0.046408 -0.229306 -0.578242 3C 2px 0.744672 0.409263 -0.276955 0.056338 -0.159666 -0.241453 3C 2py 0.112280 -0.727394 0.473041 0.275392 0.003338 0.590921 3C 3pz -0.193209 0.534511 -0.719094 0.079842 0.196070 -0.427674 3C 3px 0.681151 0.784984 -0.399719 0.370991 -0.211487 0.455228 3C 3py -0.333266 -0.320569 0.827987 0.128173 -0.212281 0.357165 3C 1dz2 -0.007610 -0.004757 -0.015611 -0.002361 -0.012339 -0.000080 3C 1dxz -0.021519 -0.004419 -0.000680 -0.008209 0.003188 -0.005164 3C 1dyz -0.007299 0.002873 -0.013081 -0.002713 0.001187 -0.007038 3C 1dx2y2 -0.001991 0.004712 -0.014491 -0.002450 -0.008190 -0.000464 3C 1dxy 0.016663 0.019916 0.001938 -0.000765 -0.000690 0.012244 3C 2dz2 -0.107170 0.169175 0.112264 0.017231 0.162827 -0.083924 3C 2dxz -0.276374 0.342249 0.068558 -0.108142 0.055565 -0.162262 3C 2dyz -0.547171 -0.526713 0.112182 0.014509 0.114762 0.137747 3C 2dx2y2 -0.002086 0.158027 0.370457 0.106110 0.079149 0.262653 3C 2dxy 0.132776 0.120198 0.355935 0.007134 0.246812 0.243464 3C 1f0 0.011378 0.016476 0.024099 -0.003490 0.005137 0.022771 3C 1f+1 0.012574 0.011117 0.003599 0.003394 -0.002644 0.004023 3C 1f-1 0.005710 -0.008065 0.001523 0.009054 -0.004046 0.007782 3C 1f+2 0.008160 -0.004989 0.010544 0.010129 -0.004806 0.014495 3C 1f-2 0.005514 -0.005556 0.027897 0.004596 0.007068 0.025640 3C 1f+3 0.016941 0.022794 0.000629 -0.003229 -0.002603 0.001455 3C 1f-3 -0.017638 0.008634 0.006109 -0.007255 0.005777 -0.006140 4C 1s -0.019329 0.017231 -0.004386 0.001449 -0.015827 0.012817 4C 2s -0.054602 0.047844 -0.011949 0.004110 -0.044942 0.037420 4C 3s 0.272470 -0.160177 0.134349 -0.011387 0.371669 -0.264429 4C 4s -0.707726 0.459073 -0.081919 -0.039928 -0.516123 1.260790 4C 5s 1.823204 -2.247249 -1.018886 -0.203557 -0.095586 -1.033737 4C 1pz 0.068562 0.066444 0.093129 -0.004460 0.025950 -0.131650 4C 1px 0.010651 0.061439 -0.016522 -0.128778 0.025796 0.025611 4C 1py -0.057800 0.013096 0.146351 -0.040197 0.006522 0.009825 4C 2pz -0.261063 0.726597 0.910969 -0.194300 -0.399014 -0.732523 4C 2px -0.022469 -0.062459 0.197562 -0.739446 0.323135 0.002885 4C 2py -0.045014 0.566731 0.228125 -0.437317 0.064063 -0.537029 4C 3pz 0.979005 0.770459 2.488504 -1.361448 2.032465 0.522345 4C 3px 0.223446 0.003104 0.170229 0.607356 0.509966 -0.637169 4C 3py 1.100898 0.348400 2.062536 -0.685902 1.222085 0.060258 4C 1dz2 -0.000190 -0.000810 -0.024579 -0.002267 0.004263 -0.002913 4C 1dxz 0.006120 -0.006961 -0.010951 0.007322 0.010842 -0.007253 4C 1dyz 0.010137 -0.015564 0.002339 -0.001527 -0.007104 -0.011091 4C 1dx2y2 -0.013091 0.012182 -0.008709 -0.000832 0.002370 0.005142 4C 1dxy 0.001088 -0.002254 -0.002773 0.003598 0.003044 -0.007614 4C 2dz2 0.074445 -0.007155 -0.675003 0.614842 0.047778 0.343045 4C 2dxz -0.277369 0.259962 -0.400667 -0.475082 0.207487 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0.608204 6C 2dyz -0.517089 -0.515578 0.346494 0.048831 0.409729 -0.070474 6C 2dx2y2 0.353617 -0.265738 0.268295 -0.106339 0.008200 -0.806509 6C 2dxy 0.050097 -0.159269 0.418549 -0.093680 -0.188024 -0.505194 6C 1f0 0.001096 -0.012358 0.010066 -0.004215 0.005173 -0.017602 6C 1f+1 0.008370 -0.004210 0.000825 -0.002489 0.002577 -0.013364 6C 1f-1 0.003096 -0.000430 0.017589 -0.008234 0.006470 -0.012581 6C 1f+2 0.000194 -0.006371 0.009193 -0.001531 0.004432 -0.016045 6C 1f-2 -0.005543 -0.007254 0.006877 0.007233 0.011778 -0.007902 6C 1f+3 0.012043 0.010846 0.004967 0.005658 0.001632 -0.009254 6C 1f-3 -0.000507 -0.003576 -0.008652 0.006783 -0.009216 0.010734 7C 1s 0.019323 -0.017220 0.004391 0.001409 0.015832 0.012809 7C 2s 0.054578 -0.047811 0.011965 0.003996 0.044953 0.037400 7C 3s -0.272513 0.159972 -0.134511 -0.010625 -0.371570 -0.264702 7C 4s 0.708936 -0.458813 0.082469 -0.040566 0.515275 1.263142 7C 5s -1.817783 2.246223 1.019948 -0.202410 0.095875 -1.032739 7C 1pz 0.068507 0.066541 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0.008200 -0.023238 0.009524 0.001305 4C 1f+2 0.006472 -0.011216 -0.015982 -0.043625 0.044205 -0.010802 4C 1f-2 0.006630 -0.001508 0.005028 -0.018915 0.013677 0.001402 4C 1f+3 0.011073 -0.007222 -0.007013 -0.014674 0.010303 0.001104 4C 1f-3 -0.001803 0.022324 -0.000426 0.058564 -0.065153 0.014683 5C 1s -0.006452 0.013841 -0.017269 0.028276 0.037335 0.004825 5C 2s -0.017903 0.037949 -0.051113 0.087749 0.115809 0.015749 5C 3s 0.094050 -0.126611 0.413186 -1.167587 -1.400454 -0.432160 5C 4s -0.319875 -0.030095 -1.352554 3.726074 4.015595 1.798325 5C 5s -0.255523 -1.299069 0.452724 2.209139 1.568002 3.531467 5C 1pz -0.011102 -0.181197 0.011651 -0.085251 0.029208 -0.154919 5C 1px 0.109493 -0.051481 -0.076631 -0.030953 -0.002265 -0.097553 5C 1py 0.073207 0.001129 0.027358 -0.098720 0.111073 -0.227579 5C 2pz -0.197991 -0.134956 -0.244110 0.954708 0.440337 0.674236 5C 2px 0.304505 -0.497062 -0.015845 0.748096 0.362104 0.288623 5C 2py 0.099117 0.706498 0.265226 -1.087946 -0.836666 -0.067698 5C 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0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.005207 0.001503 0.001945 0.000653 -0.001971 -0.001019 0Cr 2s 0.002752 -0.003098 -0.006006 -0.001362 0.004708 0.001734 0Cr 3s -0.070093 0.016213 0.017578 0.006935 -0.020210 -0.011568 0Cr 4s 0.041557 0.023635 0.064420 0.008815 -0.044903 -0.005423 0Cr 5s 0.349908 -0.397684 -0.711193 -0.229502 0.591647 0.300183 0Cr 6s 0.144555 -0.091787 -0.105931 0.044291 0.143208 0.004294 0Cr 1pz 0.022867 0.036671 -0.004454 -0.016364 0.025373 0.013790 0Cr 1px 0.000462 -0.015911 -0.021851 -0.001882 0.021989 0.010844 0Cr 1py -0.016427 0.077460 0.013055 -0.042407 0.020658 -0.000320 0Cr 2pz -0.092820 -0.145989 0.019976 0.066855 -0.104068 -0.056452 0Cr 2px -0.000318 0.061512 0.083768 0.004554 -0.084722 -0.040295 0Cr 2py 0.065586 -0.310468 -0.053184 0.168415 -0.083114 0.000584 0Cr 3pz 0.199141 0.254300 -0.049562 -0.149545 0.217093 0.124400 0Cr 3px -0.020559 -0.075239 -0.085277 0.022630 0.094990 0.039469 0Cr 3py -0.118366 0.556408 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-0.014603 2C 1dyz 0.020463 -0.000910 -0.025585 -0.001529 0.011269 -0.012633 2C 1dx2y2 -0.022261 -0.027969 -0.014822 0.004509 0.026073 -0.033556 2C 1dxy 0.004589 0.021870 0.018671 -0.010221 -0.022366 0.011421 2C 2dz2 0.017251 0.117215 0.161677 -0.197176 -0.083741 -0.110041 2C 2dxz 0.041091 -0.238941 -0.483144 0.290218 0.382866 -0.287354 2C 2dyz 0.072747 0.062197 -0.116592 0.007360 0.075176 -0.112738 2C 2dx2y2 -0.108645 -0.495913 -0.121785 -0.046541 0.445328 -0.380719 2C 2dxy -0.001315 0.125861 -0.009427 0.092514 -0.090040 0.214575 2C 1f0 -0.007669 -0.011351 -0.002319 0.002629 0.033528 -0.016024 2C 1f+1 -0.016368 -0.000085 0.007532 0.007726 0.031449 -0.000507 2C 1f-1 0.008278 0.019105 0.014317 0.001166 0.016308 0.003666 2C 1f+2 0.031503 -0.015727 -0.036512 -0.001882 -0.025703 0.003833 2C 1f-2 0.000369 0.000252 0.002254 0.009571 0.018058 -0.010856 2C 1f+3 0.000838 -0.019917 -0.016977 0.008900 0.032724 -0.032824 2C 1f-3 0.026922 -0.007994 -0.014092 -0.006038 -0.009374 0.010023 3C 1s -0.037353 -0.009907 -0.004842 -0.020550 -0.006084 0.005543 3C 2s -0.108536 -0.030625 -0.013185 -0.059427 -0.016887 0.014626 3C 3s 1.029091 0.379338 0.115870 0.572361 0.208198 -0.136159 3C 4s -3.664083 -1.061629 -0.493120 -1.610478 -1.242055 1.152396 3C 5s 6.658925 2.522588 1.343957 4.242539 -0.587064 2.120452 3C 1pz -0.136852 0.268836 -0.234886 0.203873 -0.048220 0.223862 3C 1px -0.141209 0.042916 -0.071258 -0.054604 0.001384 -0.064143 3C 1py -0.075258 0.169265 -0.266830 0.185831 0.083901 0.090218 3C 2pz 0.784981 -1.150641 1.016660 -0.590959 0.146768 -0.739623 3C 2px 0.685093 -0.328962 0.475423 0.240487 -0.155803 0.100596 3C 2py 0.150928 -0.670234 1.097427 -0.966728 -0.328824 -0.606452 3C 3pz -0.088965 0.700254 -0.065139 0.571130 -0.171946 1.081449 3C 3px -0.354145 0.301976 -0.172965 -0.158980 -0.204801 -0.183127 3C 3py -0.081582 0.262786 -0.474502 -0.034714 0.767602 -0.714999 3C 1dz2 0.005624 -0.001002 0.001826 -0.010143 0.009053 -0.012563 3C 1dxz -0.006304 0.028361 -0.027621 0.021402 0.005968 0.023321 3C 1dyz -0.017874 0.001328 0.008415 -0.012456 -0.015409 0.002937 3C 1dx2y2 -0.015371 0.019337 -0.005462 0.004090 -0.000271 0.024674 3C 1dxy -0.030204 0.027783 -0.030141 0.014873 0.000674 0.011447 3C 2dz2 0.014476 0.121730 0.013794 0.153206 0.021456 0.125833 3C 2dxz -0.252975 0.248256 -0.530218 0.221685 0.196653 0.127408 3C 2dyz -0.100575 -0.053401 -0.019153 -0.278470 0.059659 -0.116577 3C 2dx2y2 -0.225848 0.244311 -0.239374 0.051024 0.010271 0.042848 3C 2dxy -0.193921 0.476444 -0.241435 0.344175 -0.151749 0.432497 3C 1f0 -0.025516 0.033931 -0.031782 0.018885 -0.000743 0.017282 3C 1f+1 0.005870 0.001573 -0.012816 0.013652 -0.009600 -0.004632 3C 1f-1 -0.010552 -0.000233 0.010146 -0.010393 0.005712 -0.005482 3C 1f+2 0.021824 -0.001088 0.013101 0.001443 0.005611 -0.011431 3C 1f-2 0.046918 0.025001 0.003312 0.037963 0.020050 -0.000631 3C 1f+3 0.007646 0.014713 -0.015975 0.013652 0.005287 0.007130 3C 1f-3 -0.018803 0.021686 -0.036108 0.015082 -0.002771 0.025291 4C 1s -0.028202 0.003734 0.003981 0.000444 -0.007083 0.004933 4C 2s -0.087348 0.010453 0.012766 0.001574 -0.023472 0.013745 4C 3s 1.074453 -0.064306 -0.252732 0.022128 0.366251 0.157973 4C 4s -3.470385 -0.362344 1.452359 -0.179698 -1.113080 -1.178264 4C 5s -1.442748 2.077775 -0.695316 0.565967 -0.764928 -3.148042 4C 1pz -0.021018 -0.036423 0.036972 -0.035553 0.167589 -0.186678 4C 1px -0.021464 -0.083260 -0.132482 0.077734 0.262533 -0.108770 4C 1py 0.060094 0.013582 -0.002875 0.039928 -0.422786 0.218677 4C 2pz -0.603424 0.538374 0.312107 -0.053178 -0.110578 -0.165935 4C 2px -0.133410 0.391621 0.492676 0.327636 -0.578375 -0.255817 4C 2py -0.507869 0.348768 0.398404 0.011805 0.599486 -0.753203 4C 3pz -0.222731 -2.405509 0.466103 -2.095180 -0.476799 -4.507494 4C 3px -0.170709 -0.000269 0.986733 -0.301384 -0.879685 -1.476140 4C 3py -0.327684 -1.685319 0.437374 -1.273022 -1.356703 -2.919041 4C 1dz2 0.011972 -0.001927 -0.016759 -0.001252 0.012005 -0.011623 4C 1dxz 0.009243 0.005423 0.002029 -0.006737 0.001854 -0.001618 4C 1dyz -0.000226 0.016786 -0.005162 -0.000417 -0.007852 0.000386 4C 1dx2y2 -0.022682 -0.013771 0.014187 -0.006279 -0.007430 -0.011472 4C 1dxy -0.002684 0.000975 0.006044 0.001668 -0.003355 -0.010258 4C 2dz2 0.200116 -0.234844 0.110906 -0.230605 -0.246547 0.331147 4C 2dxz 0.214565 -0.345078 -0.448530 0.449769 0.237659 0.467193 4C 2dyz 0.026159 -0.174484 -0.212646 0.013535 -0.155005 0.066507 4C 2dx2y2 -0.394996 0.384535 0.195083 -0.119863 -0.122805 -0.669139 4C 2dxy -0.144428 0.017858 -0.240629 0.327739 0.116422 -0.437599 4C 1f0 0.018860 0.003691 -0.011142 0.012079 0.018843 0.007812 4C 1f+1 0.044247 -0.001225 -0.019464 -0.001388 0.024176 0.024848 4C 1f-1 -0.020213 0.035882 -0.003794 0.006191 0.017259 0.008031 4C 1f+2 -0.037263 -0.014084 0.005975 -0.011648 -0.010443 -0.012195 4C 1f-2 -0.011700 0.010304 0.001656 0.007910 0.004341 -0.003967 4C 1f+3 -0.009796 0.005751 -0.001763 -0.002483 0.008670 0.004530 4C 1f-3 0.047464 -0.013362 -0.015972 -0.009630 0.019238 0.030182 5C 1s -0.027985 0.001677 -0.000135 -0.009776 -0.003555 -0.000203 5C 2s -0.086725 0.005877 0.000397 -0.030042 -0.011190 0.000352 5C 3s 1.077581 -0.123796 -0.046109 0.288860 0.200406 -0.297106 5C 4s -3.469974 0.758440 0.373674 -0.656237 -1.179335 1.434070 5C 5s -1.080074 -0.773368 -0.079441 0.062314 2.047880 2.753146 5C 1pz -0.085984 0.088060 -0.352175 0.288499 -0.256017 0.162933 5C 1px -0.073352 -0.020616 -0.120823 0.014370 -0.006813 -0.070425 5C 1py -0.146385 0.036066 -0.364068 0.179411 -0.203230 0.054802 5C 2pz -0.216581 -0.360264 0.439713 -0.290850 0.299251 -0.146833 5C 2px -0.299533 -0.001880 0.293339 -0.532506 -0.172896 0.608912 5C 2py 0.740505 0.168535 0.542719 -0.377520 0.423403 -0.298240 5C 3pz 0.276289 0.480006 0.037823 1.319319 -1.212525 2.872657 5C 3px 0.231575 0.661717 0.983032 0.811397 -0.760056 2.595229 5C 3py -0.763708 -1.331309 -0.954181 -1.289341 0.351627 -3.814104 5C 1dz2 0.003591 0.006705 -0.011772 0.008857 0.007624 0.004626 5C 1dxz 0.009510 -0.001369 0.001538 0.013950 0.004040 0.000785 5C 1dyz 0.005274 0.002102 0.002169 -0.002426 -0.007116 -0.009189 5C 1dx2y2 -0.021501 0.017709 0.002606 0.005546 -0.009645 0.011044 5C 1dxy -0.006354 0.005358 0.003389 0.007561 -0.003748 -0.012253 5C 2dz2 0.240189 0.178780 0.140153 0.145285 -0.058821 -0.211439 5C 2dxz 0.121028 0.055743 -0.035986 -0.202508 0.104238 -0.637763 5C 2dyz 0.004251 -0.152197 -0.143701 -0.139650 -0.056493 -0.314327 5C 2dx2y2 -0.453922 -0.300886 -0.056296 -0.175149 0.074524 0.493579 5C 2dxy 0.057103 -0.048919 0.212980 0.392949 -0.122369 0.318314 5C 1f0 0.035479 0.012731 -0.001452 0.003382 -0.007972 0.002463 5C 1f+1 0.038974 -0.009937 -0.009575 0.018746 0.003428 -0.028102 5C 1f-1 0.015976 0.005714 0.015739 0.002538 -0.000693 0.002281 5C 1f+2 0.007507 0.017341 0.003961 0.011531 -0.002793 0.002993 5C 1f-2 -0.019558 0.013951 0.005777 0.006853 -0.011044 0.012722 5C 1f+3 0.035667 -0.013441 -0.007701 0.007615 0.015017 -0.032826 5C 1f-3 -0.045724 0.000253 -0.007477 -0.008815 -0.011209 0.020796 6C 1s -0.028055 -0.001758 0.000149 -0.009761 0.003602 -0.000133 6C 2s -0.086940 -0.006122 -0.000355 -0.029997 0.011309 0.000572 6C 3s 1.079866 0.126103 0.045785 0.288233 -0.194656 -0.301118 6C 4s -3.474420 -0.764469 -0.373298 -0.652721 1.148146 1.459141 6C 5s -1.087690 0.777256 0.077912 0.053803 -2.110444 2.702529 6C 1pz 0.085737 0.088183 -0.351168 -0.290371 -0.251577 -0.169112 6C 1px 0.073458 -0.020272 -0.120635 -0.014751 -0.008589 0.070178 6C 1py 0.146556 0.036585 -0.363292 -0.181142 -0.201806 -0.059678 6C 2pz 0.218378 -0.360128 0.438627 0.293380 0.295856 0.155243 6C 2px 0.299875 -0.001688 0.291990 0.532574 -0.161354 -0.612082 6C 2py -0.742391 0.167086 0.541120 0.380168 0.415521 0.306711 6C 3pz -0.278737 0.473335 0.040894 -1.323836 -1.137403 -2.900787 6C 3px -0.235170 0.655727 0.984544 -0.811949 -0.694642 -2.612827 6C 3py 0.769110 -1.320182 -0.955954 1.288638 0.252306 3.823365 6C 1dz2 0.003621 -0.006712 0.011737 0.008858 -0.007727 0.004452 6C 1dxz 0.009526 0.001400 -0.001567 0.013928 -0.004111 0.000689 6C 1dyz 0.005320 -0.002104 -0.002155 -0.002398 0.007331 -0.009006 6C 1dx2y2 -0.021468 -0.017754 -0.002634 0.005574 0.009385 0.011250 6C 1dxy -0.006338 -0.005388 -0.003408 0.007567 0.003996 -0.012163 6C 2dz2 0.241286 -0.178655 -0.140345 0.145174 0.062946 -0.209787 6C 2dxz 0.121389 -0.056927 0.036412 -0.202551 -0.088218 -0.639248 6C 2dyz 0.004241 0.151354 0.144006 -0.138977 0.064639 -0.313061 6C 2dx2y2 -0.455539 0.300668 0.056447 -0.175475 -0.085080 0.490730 6C 2dxy 0.057122 0.050135 -0.213676 0.392521 0.112540 0.320280 6C 1f0 -0.035602 0.012650 -0.001460 -0.003432 -0.007911 -0.002708 6C 1f+1 -0.039033 -0.009997 -0.009541 -0.018754 0.002865 0.028150 6C 1f-1 -0.016028 0.005672 0.015731 -0.002499 -0.000613 -0.002311 6C 1f+2 -0.007579 0.017306 0.003979 -0.011534 -0.002663 -0.003093 6C 1f-2 0.019560 0.013961 0.005793 -0.006881 -0.010696 -0.012983 6C 1f+3 -0.035702 -0.013470 -0.007692 -0.007578 0.014288 0.033169 6C 1f-3 0.045827 0.000329 -0.007479 0.008758 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35O 2dx2y2 0.033302 -0.061218 0.041908 -0.011440 -0.057055 0.073187 35O 2dxy 0.024304 0.052823 0.038481 -0.074002 0.040454 0.065467 35O 1f0 -0.002123 -0.003311 -0.002805 -0.003420 0.000590 -0.003036 35O 1f+1 -0.008930 -0.004968 -0.005963 -0.000018 0.005289 -0.002811 35O 1f-1 -0.002341 -0.008173 -0.003018 -0.003203 0.000323 0.001072 35O 1f+2 0.002950 0.007256 0.001324 0.003139 0.004427 0.003070 35O 1f-2 0.000921 -0.001906 0.002304 0.002050 -0.001298 0.002078 35O 1f+3 -0.003476 0.002193 -0.001394 0.000780 -0.008828 -0.005659 35O 1f-3 -0.009883 -0.003333 -0.007381 -0.000538 0.007971 -0.002300 300 301 302 303 304 305 1.48246 1.48738 1.49465 1.50264 1.50375 1.51526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000500 -0.000738 -0.000710 -0.003045 0.001119 0.005473 0Cr 2s 0.000437 0.000883 0.000476 0.007300 0.001190 -0.015234 0Cr 3s -0.006399 -0.009095 -0.009320 -0.031079 0.018252 0.052392 0Cr 4s 0.000950 0.003445 0.011226 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-1.451894 -3.151431 -3.161871 2C 1pz -0.008051 0.061743 0.111968 -0.068585 0.092176 0.097256 2C 1px -0.047605 -0.007735 0.127620 0.094954 -0.116331 -0.053119 2C 1py 0.041468 -0.178837 -0.204538 0.057553 -0.006796 -0.147005 2C 2pz -0.351920 -0.273892 -0.920594 -0.021953 -0.456059 -0.788546 2C 2px 0.240656 0.187284 -0.490481 -0.590427 0.584174 0.412916 2C 2py -0.268950 1.237975 0.784557 -0.733983 0.130032 1.058308 2C 3pz 0.177757 0.098314 -0.241854 -0.068893 0.053127 -0.224412 2C 3px -0.181952 -0.283918 0.297044 0.792784 -0.221278 -0.211641 2C 3py 0.448054 -0.380793 -0.348587 0.371672 0.033559 -0.651260 2C 1dz2 0.001521 0.004036 -0.004975 0.008122 -0.021342 -0.004569 2C 1dxz -0.004548 0.016892 -0.004259 -0.006702 0.002106 0.011347 2C 1dyz 0.003984 0.029493 0.014937 -0.012885 -0.007714 0.013645 2C 1dx2y2 -0.011304 0.016714 0.040704 -0.007630 0.018635 0.042120 2C 1dxy 0.001418 -0.000560 -0.015228 -0.013114 0.025252 0.013675 2C 2dz2 -0.134314 0.344557 0.009487 -0.439542 0.260775 0.441296 2C 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5.327936 0.164258 -0.839716 -0.719972 3C 1pz -0.048393 0.165248 0.124655 0.039264 0.038342 0.047284 3C 1px -0.019934 0.035415 -0.045393 -0.082505 -0.140874 -0.140767 3C 1py -0.015135 0.153848 0.117704 -0.009961 -0.024589 0.138121 3C 2pz 0.232242 -0.811312 -0.188926 0.181864 -0.216406 0.088415 3C 2px -0.036675 -0.256146 0.206069 0.420606 0.873103 0.888282 3C 2py 0.097965 -0.518816 -0.824042 -0.306945 0.320212 -0.866637 3C 3pz 0.101047 0.194964 0.197637 0.074041 -0.095919 -0.193407 3C 3px 0.035211 -0.007707 -0.201351 -0.311482 -0.335652 -0.824618 3C 3py -0.332014 0.238663 0.185942 -0.026244 0.177032 0.658178 3C 1dz2 0.008124 -0.000975 0.003048 -0.011463 -0.008760 -0.002648 3C 1dxz -0.006331 0.016582 0.022487 0.002996 -0.005260 0.012080 3C 1dyz -0.003714 -0.008224 -0.010844 0.002538 -0.004896 -0.024502 3C 1dx2y2 -0.014327 0.015935 0.005976 0.004449 0.018547 0.006235 3C 1dxy -0.003297 0.022632 0.007608 -0.009509 -0.009389 -0.008303 3C 2dz2 -0.040812 -0.013010 0.042621 0.086415 0.102965 0.121747 3C 2dxz 0.035184 0.225206 0.188696 -0.028001 -0.458500 0.030659 3C 2dyz 0.240889 -0.004262 -0.142686 -0.286922 -0.453386 -0.585078 3C 2dx2y2 0.017403 0.130854 -0.033635 -0.153781 -0.151627 -0.216448 3C 2dxy -0.189373 0.229933 0.070909 0.058724 0.366851 0.135604 3C 1f0 0.001797 0.023340 0.011591 -0.005277 0.015058 0.007814 3C 1f+1 0.002506 0.001754 0.009779 0.001265 0.003424 0.013526 3C 1f-1 0.002299 -0.002756 -0.012808 -0.008109 0.000634 -0.014247 3C 1f+2 0.034583 -0.016129 0.011770 0.001187 0.011096 0.013779 3C 1f-2 0.060293 -0.017912 0.045630 0.015134 0.027348 0.044838 3C 1f+3 -0.013414 0.006459 0.019844 0.005738 -0.002434 0.017647 3C 1f-3 0.006293 0.019176 0.017994 -0.004147 -0.025937 -0.003307 4C 1s 0.005170 -0.013558 0.008928 0.015755 0.017719 0.011549 4C 2s 0.015647 -0.044009 0.026493 0.049720 0.054020 0.033252 4C 3s -0.148624 0.718196 -0.278418 -0.594222 -0.716590 -0.258279 4C 4s 0.428021 -2.480283 0.760670 1.754459 2.372830 0.372850 4C 5s -1.606558 -2.661903 1.558269 0.223646 1.507479 1.145969 4C 1pz 0.159291 0.161448 0.092885 -0.163128 0.068073 0.096647 4C 1px 0.097866 -0.011716 0.127840 0.116266 -0.205366 -0.143526 4C 1py -0.295349 -0.243911 -0.305799 0.151819 -0.094333 -0.213533 4C 2pz -0.817518 -0.567440 0.146327 0.260484 0.098912 -0.143336 4C 2px -0.281250 -0.402157 -0.838879 -0.369774 0.915039 0.648712 4C 2py -0.000591 0.015977 0.362378 -0.352485 0.501044 0.438794 4C 3pz 1.514712 -0.905753 -0.686610 1.530106 0.009451 -2.436647 4C 3px 0.632122 0.476483 -0.461764 -1.650601 1.131470 1.862145 4C 3py 0.232816 -0.781359 -1.113710 0.425451 0.438260 -0.338000 4C 1dz2 -0.007921 0.005591 0.011217 0.001827 -0.004044 -0.000307 4C 1dxz -0.003045 0.010355 0.004354 -0.012534 0.000318 0.008986 4C 1dyz 0.002274 -0.010188 0.001770 0.006919 -0.001417 0.000183 4C 1dx2y2 -0.002334 -0.003892 0.008531 0.002497 0.008442 0.001512 4C 1dxy -0.000728 -0.008197 -0.000951 -0.002233 0.015269 0.006212 4C 2dz2 0.286031 0.500731 0.079548 -0.212128 0.173052 0.396625 4C 2dxz 0.167397 -0.164902 -0.157876 0.495402 -0.619585 -0.500575 4C 2dyz 0.306255 -0.088355 0.078682 0.202199 -0.015859 -0.018044 4C 2dx2y2 -0.421847 -0.594361 0.032636 0.074019 0.232884 -0.155495 4C 2dxy -0.162648 -0.685693 -0.113382 0.486027 -0.188538 -0.507461 4C 1f0 0.005441 0.015058 -0.006204 -0.007507 -0.009425 0.003930 4C 1f+1 0.005998 0.046342 -0.007141 -0.020525 -0.037776 -0.006708 4C 1f-1 -0.026759 -0.015712 0.020885 0.013045 -0.010021 0.000317 4C 1f+2 0.012661 -0.020914 0.025117 0.017493 0.011176 -0.004975 4C 1f-2 -0.014019 -0.009138 0.002451 0.000077 0.016783 0.011347 4C 1f+3 0.002031 -0.004720 0.020081 0.006465 0.004831 -0.003870 4C 1f-3 -0.006037 0.036469 0.004140 -0.010325 -0.042022 -0.018447 5C 1s -0.000425 0.000145 -0.012822 -0.006463 0.016222 -0.004938 5C 2s -0.000390 0.000627 -0.040550 -0.019336 0.048688 -0.017447 5C 3s -0.051188 -0.118365 0.557677 0.129440 -0.526336 0.306771 5C 4s 0.160146 0.541940 -1.995857 -0.186887 1.517903 -1.602789 5C 5s -1.485867 2.953846 -1.450158 0.040556 -0.435746 0.724245 5C 1pz 0.128512 0.115551 0.158303 0.080810 -0.039358 0.157789 5C 1px 0.082176 0.033484 -0.011806 -0.093165 -0.221033 -0.103092 5C 1py 0.063392 0.102105 0.064179 -0.027199 -0.075148 0.082009 5C 2pz -0.547767 -0.001558 -0.569440 0.079272 0.158164 -0.126541 5C 2px -0.429263 0.091966 0.239179 0.249993 0.306667 0.637923 5C 2py 0.412794 -0.299411 0.291802 -0.338675 -0.011307 -0.326852 5C 3pz 1.563770 0.220415 0.209092 -0.297985 -1.001085 -2.084555 5C 3px 0.684697 0.141000 0.766159 0.206925 0.161458 0.639100 5C 3py -1.722166 -0.078172 -0.215913 0.399419 0.978788 2.390298 5C 1dz2 -0.006190 0.000508 0.008397 0.002258 -0.005502 0.001365 5C 1dxz -0.005162 -0.002421 0.000153 0.003069 -0.001395 0.006590 5C 1dyz 0.000684 -0.005587 0.007136 0.001568 0.002528 0.003057 5C 1dx2y2 -0.004234 -0.000706 -0.006098 0.011178 0.008332 -0.011933 5C 1dxy 0.005572 -0.007743 -0.003595 -0.000058 -0.003860 -0.010855 5C 2dz2 -0.067338 -0.231572 0.124886 0.083149 0.289515 0.080741 5C 2dxz 0.303991 -0.188047 0.030900 -0.364427 -0.248045 -0.298343 5C 2dyz -0.093567 -0.080840 0.125234 -0.029439 -0.253397 0.089410 5C 2dx2y2 -0.205033 0.262448 -0.250620 0.048507 -0.454099 -0.109489 5C 2dxy -0.359546 -0.020810 -0.091480 0.427290 0.509261 0.401810 5C 1f0 0.022294 -0.007328 0.035460 -0.000833 -0.003214 0.008840 5C 1f+1 0.003913 -0.010361 0.014558 -0.004304 -0.018463 0.001729 5C 1f-1 0.010340 -0.013049 0.008477 0.005707 0.001883 -0.001608 5C 1f+2 0.016592 -0.006886 0.001504 0.007178 0.005985 -0.012894 5C 1f-2 0.020900 0.003219 -0.019927 0.003110 0.015616 -0.023651 5C 1f+3 -0.016378 -0.005158 0.005989 -0.002008 -0.009418 0.003470 5C 1f-3 0.002483 0.017781 -0.021256 0.001892 0.021140 -0.005519 6C 1s 0.000410 0.000134 -0.012829 0.006256 0.016327 0.004877 6C 2s 0.000343 0.000600 -0.040567 0.018711 0.049015 0.017266 6C 3s 0.051171 -0.118500 0.557644 -0.122563 -0.529447 -0.305095 6C 4s -0.159448 0.542851 -1.995613 0.166578 1.527151 1.598893 6C 5s 1.496207 2.952022 -1.450501 -0.033472 -0.439376 -0.722427 6C 1pz 0.127973 -0.115683 -0.158119 0.080093 0.040773 0.157843 6C 1px 0.082231 -0.033606 0.011803 -0.095722 0.219774 -0.103973 6C 1py 0.063101 -0.101922 -0.063879 -0.028142 0.075134 0.081964 6C 2pz -0.547190 0.002084 0.569192 0.081900 -0.157770 -0.126745 6C 2px -0.430462 -0.090821 -0.238522 0.252582 -0.302351 0.640004 6C 2py 0.413608 0.298790 -0.292209 -0.339233 0.006617 -0.326856 6C 3pz 1.559797 -0.224236 -0.210832 -0.309434 0.990717 -2.092259 6C 3px 0.680474 -0.142084 -0.765705 0.207610 -0.158789 0.638190 6C 3py -1.716907 0.083668 0.218871 0.410631 -0.966189 2.399715 6C 1dz2 0.006214 0.000505 0.008404 -0.002184 -0.005546 -0.001361 6C 1dxz 0.005164 -0.002433 0.000149 -0.003062 -0.001450 -0.006586 6C 1dyz -0.000709 -0.005596 0.007124 -0.001587 0.002498 -0.003069 6C 1dx2y2 0.004241 -0.000684 -0.006084 -0.011292 0.008256 0.011907 6C 1dxy -0.005612 -0.007723 -0.003591 0.000084 -0.003820 0.010880 6C 2dz2 0.066624 -0.231895 0.124719 -0.086668 0.288511 -0.082000 6C 2dxz -0.305291 -0.187889 0.030935 0.367290 -0.243217 0.298927 6C 2dyz 0.093070 -0.081189 0.125025 0.032636 -0.253567 -0.088721 6C 2dx2y2 0.206125 0.262550 -0.250364 -0.043298 -0.454372 0.111655 6C 2dxy 0.359882 -0.021187 -0.091556 -0.433557 0.503364 -0.403304 6C 1f0 0.022279 0.007298 -0.035455 -0.000925 0.003230 0.008851 6C 1f+1 0.003963 0.010373 -0.014551 -0.004520 0.018447 0.001659 6C 1f-1 0.010358 0.013018 -0.008496 0.005737 -0.001835 -0.001604 6C 1f+2 0.016604 0.006819 -0.001538 0.007267 -0.005947 -0.012891 6C 1f-2 0.020896 -0.003295 0.019894 0.003333 -0.015680 -0.023638 6C 1f+3 -0.016335 0.005206 -0.005981 -0.002128 0.009441 0.003438 6C 1f-3 0.002440 -0.017799 0.021253 0.002144 -0.021161 -0.005449 7C 1s -0.005203 -0.013543 0.008946 -0.015973 0.017507 -0.011593 7C 2s -0.015756 -0.043961 0.026551 -0.050391 0.053360 -0.033384 7C 3s 0.150929 0.717799 -0.279196 0.603219 -0.709278 0.260265 7C 4s -0.437129 -2.479425 0.763418 -1.784727 2.352838 -0.379797 7C 5s 1.595808 -2.669206 1.555274 -0.243646 1.501287 -1.151601 7C 1pz 0.158872 -0.161608 -0.092813 -0.162858 -0.069622 0.097145 7C 1px 0.097854 0.010759 -0.128564 0.113822 0.206207 -0.143936 7C 1py -0.294555 0.244667 0.306033 0.151746 0.095310 -0.214226 7C 2pz -0.815510 0.569742 -0.146231 0.261790 -0.096941 -0.142926 7C 2px -0.279008 0.405120 0.840861 -0.356828 -0.917154 0.649774 7C 2py -0.000125 -0.014961 -0.362090 -0.347614 -0.503913 0.440554 7C 3pz 1.523346 0.896604 0.680978 1.532099 -0.000316 -2.431123 7C 3px 0.632961 -0.472083 0.466593 -1.638470 -1.144463 1.866602 7C 3py 0.239872 0.781030 1.113741 0.432938 -0.434786 -0.333795 7C 1dz2 0.007928 0.005601 0.011231 -0.001743 -0.004080 0.000309 7C 1dxz 0.003078 0.010323 0.004314 0.012566 0.000425 -0.008990 7C 1dyz -0.002297 -0.010166 0.001776 -0.006903 -0.001492 -0.000176 7C 1dx2y2 0.002300 -0.003923 0.008529 -0.002584 0.008421 -0.001544 7C 1dxy 0.000690 -0.008213 -0.000961 0.002053 0.015274 -0.006264 7C 2dz2 -0.284212 0.500569 0.078649 0.211255 0.173981 -0.397150 7C 2dxz -0.167406 -0.162355 -0.156118 -0.489819 -0.623809 0.503371 7C 2dyz -0.306453 -0.087067 0.079195 -0.202168 -0.018273 0.018032 7C 2dx2y2 0.419426 -0.595713 0.032525 -0.077238 0.232835 0.154507 7C 2dxy 0.160096 -0.684604 -0.111913 -0.485547 -0.192190 0.508278 7C 1f0 0.005381 -0.015094 0.006199 -0.007613 0.009372 0.003893 7C 1f+1 0.005824 -0.046386 0.007157 -0.021017 0.037544 -0.006813 7C 1f-1 -0.026740 0.015750 -0.020896 0.012935 0.010162 0.000277 7C 1f+2 0.012726 0.020878 -0.025160 0.017594 -0.011017 -0.004896 7C 1f-2 -0.013982 0.009188 -0.002437 0.000289 -0.016736 0.011388 7C 1f+3 0.002019 0.004697 -0.020113 0.006490 -0.004756 -0.003829 7C 1f-3 -0.006184 -0.036504 -0.004140 -0.010876 0.041878 -0.018550 8C 1s 0.032691 0.017537 -0.030846 0.008454 -0.004149 0.017233 8C 2s 0.094277 0.050306 -0.090088 0.023257 -0.011451 0.046200 8C 3s -1.031887 -0.462400 0.884116 -0.166589 0.212619 -0.438930 8C 4s 4.177033 1.762433 -2.962117 0.270841 -0.619355 1.535254 8C 5s -7.639533 -3.540205 5.336698 -0.152398 -0.836499 0.729558 8C 1pz -0.049193 -0.165251 -0.124549 0.039376 -0.037615 0.047635 8C 1px -0.019838 -0.035284 0.045461 -0.084123 0.139665 -0.141276 8C 1py -0.015784 -0.153917 -0.117674 -0.010585 0.025048 0.138304 8C 2pz 0.235299 0.810582 0.188032 0.180429 0.218167 0.086525 8C 2px -0.036708 0.256069 -0.205969 0.430637 -0.866530 0.891504 8C 2py 0.100984 0.519736 0.824271 -0.301524 -0.326961 -0.866339 8C 3pz 0.098968 -0.195740 -0.197941 0.072646 0.096122 -0.194653 8C 3px 0.035912 0.008025 0.201408 -0.315123 0.329965 -0.826096 8C 3py -0.332128 -0.238143 -0.185723 -0.025000 -0.174668 0.660430 8C 1dz2 -0.008139 -0.000966 0.003053 0.011576 -0.008624 0.002686 8C 1dxz 0.006422 0.016580 0.022479 -0.002889 -0.005346 -0.012092 8C 1dyz 0.003673 -0.008234 -0.010843 -0.002511 -0.004850 0.024540 8C 1dx2y2 0.014401 0.015906 0.005956 -0.004631 0.018473 -0.006319 8C 1dxy 0.003373 0.022630 0.007590 0.009652 -0.009274 0.008310 8C 2dz2 0.041028 -0.012967 0.042648 -0.087628 0.101681 -0.122114 8C 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0.009684 -0.011412 0.031462 0.029828 0.032500 0.019343 2C 1f-1 0.000319 0.001215 0.008096 0.010786 0.016797 0.019529 2C 1f+2 -0.035218 0.024336 -0.059659 -0.045225 -0.057087 -0.050899 2C 1f-2 -0.005936 0.012587 0.006607 0.005828 0.009325 0.012035 2C 1f+3 -0.005684 0.027186 -0.007722 0.001867 0.004375 0.002615 2C 1f-3 -0.009144 -0.002669 -0.029113 -0.006593 -0.024068 -0.018742 3C 1s 0.010956 0.020830 0.006136 0.009478 0.034763 -0.008433 3C 2s 0.030665 0.058468 0.013472 0.020565 0.087618 -0.020596 3C 3s -0.463660 -0.455843 -0.146816 -0.280820 -0.811338 0.270123 3C 4s 1.433851 1.601315 1.082229 1.692311 3.903892 -1.302741 3C 5s 0.605807 -8.149323 -2.000962 0.316745 -8.178374 1.777281 3C 1pz -0.062562 0.112260 0.114380 0.145351 0.150791 0.006616 3C 1px 0.222284 -0.027430 0.038639 0.133512 0.130011 -0.100627 3C 1py 0.028360 0.096688 0.025290 0.043069 -0.098210 0.062945 3C 2pz 0.375072 -0.893401 -0.573013 -0.685683 -1.248788 0.008745 3C 2px -1.369645 0.186838 -0.071871 -0.799122 -0.756214 0.619977 3C 2py -0.371327 0.151992 -0.021408 -0.145217 1.021690 -0.226550 3C 3pz -0.037671 -0.831639 0.003303 0.485222 -0.388468 0.080750 3C 3px 0.781696 -0.005849 -0.187777 0.405750 0.591791 -0.253617 3C 3py -0.065833 1.046347 0.091121 -0.019532 0.399422 0.020127 3C 1dz2 0.013213 -0.016978 -0.004855 0.007827 -0.017013 0.004910 3C 1dxz 0.003802 0.008766 0.005363 0.014176 0.006591 -0.006031 3C 1dyz 0.014434 -0.004614 -0.001416 0.002423 0.023393 -0.016527 3C 1dx2y2 -0.020603 0.015284 0.009912 0.008005 0.038033 -0.004019 3C 1dxy 0.007836 0.008624 0.020245 0.026409 0.014688 0.000078 3C 2dz2 -0.185654 0.038037 -0.051287 -0.080536 -0.021705 -0.036791 3C 2dxz 0.563543 -0.208856 -0.039343 0.167184 -0.376124 0.013942 3C 2dyz 0.666687 -0.318644 0.004419 0.370377 0.159202 -0.125644 3C 2dx2y2 0.169429 0.087076 0.049785 0.202659 0.240236 -0.052773 3C 2dxy -0.558826 0.487228 0.181642 0.078807 0.624662 -0.062408 3C 1f0 -0.021044 0.030016 0.006599 -0.003703 0.015993 0.010699 3C 1f+1 -0.006194 0.009060 0.000360 -0.000168 0.003915 0.004709 3C 1f-1 -0.000095 -0.001278 -0.003339 -0.005804 -0.002975 -0.001405 3C 1f+2 -0.020024 -0.016321 -0.017253 -0.035586 -0.052278 0.021770 3C 1f-2 -0.050179 -0.019228 -0.024937 -0.051565 -0.097962 0.038662 3C 1f+3 -0.001046 0.007807 0.011895 0.009731 -0.005159 0.003330 3C 1f-3 0.027264 -0.012684 0.003333 0.013675 -0.009914 0.003160 4C 1s 0.008947 -0.012077 0.001416 -0.002625 -0.010894 -0.012042 4C 2s 0.027206 -0.036203 0.003516 -0.010284 -0.034182 -0.037640 4C 3s -0.302054 0.287056 0.125710 0.372673 0.449944 0.495432 4C 4s 0.884662 -0.700351 -0.340301 -1.562171 -1.027945 -1.309573 4C 5s 1.671607 -0.043424 0.923943 0.707928 1.882982 1.321428 4C 1pz -0.032730 0.036047 -0.011999 0.065984 0.085946 0.009782 4C 1px -0.141523 0.125275 -0.012673 -0.052559 0.006227 0.065208 4C 1py -0.006262 0.053479 -0.058725 -0.229326 -0.127509 -0.018790 4C 2pz 0.160147 -0.129176 -0.951758 -0.838865 -0.634916 -0.253248 4C 2px 0.207598 -0.384523 0.095249 0.912004 -0.006891 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6C 1f+1 0.021708 0.003759 0.005930 -0.040878 0.032305 -0.026911 6C 1f-1 -0.010537 0.003584 0.000540 0.004836 -0.003003 -0.003794 6C 1f+2 -0.006321 0.005056 -0.002194 -0.006161 -0.001036 -0.008254 6C 1f-2 -0.010188 0.012591 -0.011159 0.007806 -0.023214 0.004619 6C 1f+3 0.030802 -0.002161 0.007872 -0.040140 0.024455 -0.002807 6C 1f-3 -0.019713 -0.006617 -0.011441 0.034154 -0.016454 0.019434 7C 1s -0.008928 -0.012117 -0.001441 -0.002497 0.010892 0.012015 7C 2s -0.027147 -0.036323 -0.003607 -0.009888 0.034199 0.037554 7C 3s 0.301817 0.288334 -0.123191 0.368438 -0.452532 -0.494182 7C 4s -0.884719 -0.703987 0.329943 -1.552735 1.040600 1.306096 7C 5s -1.673088 -0.048879 -0.921218 0.692995 -1.887367 -1.318113 7C 1pz -0.032528 -0.036091 -0.012464 -0.065101 0.086547 0.009814 7C 1px -0.141278 -0.125793 -0.012483 0.052843 0.005556 0.065233 7C 1py -0.006245 -0.053627 -0.057348 0.228502 -0.129843 -0.019003 7C 2pz 0.160113 0.129550 -0.946804 0.837485 -0.642721 -0.252182 7C 2px 0.206474 0.385710 0.090495 -0.913047 0.003333 -0.611194 7C 2py 0.094685 0.292665 -0.436254 -0.313868 -0.099423 -0.261999 7C 3pz -0.667571 -4.883196 0.095097 2.889938 -0.807013 -0.743711 7C 3px -0.056711 -0.410670 0.160455 -0.273355 -0.225663 -0.278125 7C 3py -0.208382 -3.020418 -0.040698 2.021035 -0.741603 -0.457480 7C 1dz2 -0.002023 0.000799 0.000296 0.007355 0.006391 -0.000623 7C 1dxz -0.007128 -0.006924 -0.005107 0.007713 0.001226 0.001974 7C 1dyz 0.002807 -0.000727 -0.000968 -0.003674 0.008884 0.008410 7C 1dx2y2 -0.010541 -0.010666 0.002551 -0.005539 0.005101 0.004431 7C 1dxy -0.006345 0.001925 0.002765 0.002298 0.000493 0.007026 7C 2dz2 -0.241516 -0.339167 -0.403237 0.266298 -0.198497 -0.269307 7C 2dxz 0.290743 -0.043348 -0.396598 0.321983 -0.095235 0.102937 7C 2dyz -0.026637 0.063399 -0.317731 0.007463 -0.133759 -0.045710 7C 2dx2y2 -0.064000 0.259475 0.492316 -0.486565 0.335123 0.192243 7C 2dxy 0.190298 0.320977 0.175422 -0.167300 0.164678 0.310511 7C 1f0 -0.010531 -0.005045 0.010617 -0.018436 0.015069 -0.003077 7C 1f+1 -0.007454 -0.005627 0.022576 -0.024581 0.019113 0.031720 7C 1f-1 0.007573 0.017241 0.000416 -0.002607 -0.000531 0.015290 7C 1f+2 0.008844 -0.005996 -0.016376 0.043094 -0.015584 -0.003080 7C 1f-2 0.007830 0.005596 -0.003594 -0.008188 0.003970 -0.011440 7C 1f+3 0.005406 -0.001984 -0.008174 0.023718 0.000836 -0.012471 7C 1f-3 -0.006365 -0.011066 0.013032 0.003743 0.017471 0.022563 8C 1s -0.011005 0.020806 -0.006087 0.009143 -0.034844 0.008410 8C 2s -0.030805 0.058403 -0.013369 0.019708 -0.087786 0.020542 8C 3s 0.464654 -0.454814 0.145367 -0.273017 0.813696 -0.269370 8C 4s -1.437039 1.597569 -1.073160 1.656804 -3.919084 1.298970 8C 5s -0.583534 -8.147843 2.003632 0.391581 8.169340 -1.773913 8C 1pz -0.062266 -0.112288 0.113563 -0.144484 0.152399 0.006734 8C 1px 0.222155 0.027888 0.037928 -0.132424 0.131282 -0.100154 8C 1py 0.028648 -0.096584 0.025006 -0.044376 -0.097642 0.062876 8C 2pz 0.372772 0.893838 -0.569157 0.675943 -1.256057 0.008134 8C 2px -1.368771 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0.015971 0.010684 8C 1f+1 -0.006173 -0.009064 0.000364 0.000209 0.003922 0.004690 8C 1f-1 -0.000094 0.001265 -0.003311 0.005794 -0.003034 -0.001409 8C 1f+2 -0.020049 0.016264 -0.017059 0.035133 -0.052614 0.021688 8C 1f-2 -0.050197 0.019108 -0.024658 0.050669 -0.098432 0.038533 8C 1f+3 -0.001024 -0.007799 0.011826 -0.009857 -0.005067 0.003330 8C 1f-3 0.027225 0.012736 0.003257 -0.013809 -0.009760 0.003183 9C 1s -0.018150 -0.017269 -0.027187 0.018230 -0.021483 -0.016512 9C 2s -0.049695 -0.049895 -0.068898 0.047343 -0.052845 -0.040537 9C 3s 0.438924 0.417684 0.562164 -0.440406 0.504150 0.418476 9C 4s -1.666937 -1.268028 -2.606719 1.808338 -2.555096 -2.251087 9C 5s 4.453601 8.422020 5.112546 -6.858975 5.490744 4.521386 9C 1pz 0.066108 -0.077377 0.090164 -0.084578 0.139537 0.074835 9C 1px -0.063147 -0.168222 0.020720 0.050156 0.072689 0.071396 9C 1py -0.005230 0.112878 0.147203 -0.000524 0.045907 0.085660 9C 2pz -0.465723 -0.058593 -1.045148 0.751816 -0.875551 -0.373529 9C 2px 0.231573 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0.027325 0.012163 9C 1f+1 0.009656 0.011444 0.031301 -0.029654 0.032765 0.019297 9C 1f-1 0.000315 -0.001224 0.008028 -0.010643 0.016860 0.019486 9C 1f+2 -0.035170 -0.024444 -0.059425 0.044946 -0.057477 -0.050786 9C 1f-2 -0.005918 -0.012617 0.006571 -0.005752 0.009369 0.012007 9C 1f+3 -0.005631 -0.027215 -0.007739 -0.001780 0.004426 0.002606 9C 1f-3 -0.009160 0.002644 -0.029079 0.006486 -0.024099 -0.018693 10H 1s -0.030169 0.024338 -0.004607 -0.020880 0.003327 -0.003851 10H 2s -0.856275 1.063247 -1.153437 -1.187123 -0.857499 -0.381189 10H 3s 0.795380 -0.854371 0.938931 0.804963 0.710542 0.481638 10H 1pz -0.082870 0.083965 -0.135710 -0.111574 -0.103746 -0.051484 10H 1px 0.084166 -0.073662 0.092695 0.109412 0.091779 0.054095 10H 1py 0.008622 -0.016327 -0.007069 -0.005785 -0.004204 -0.019078 11H 1s 0.012313 -0.013636 0.008035 0.009837 -0.004373 0.006653 11H 2s -0.153787 -0.850404 -0.620856 -0.291380 -1.031965 -0.894552 11H 3s 0.975592 -0.786741 1.208018 1.176303 1.405334 1.174983 11H 1pz 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-0.011112 0.002870 -0.004628 0.031683 3C 1f-3 0.005767 -0.014911 0.019010 -0.006373 0.000330 -0.023580 4C 1s 0.003620 0.022759 0.014768 -0.037492 -0.008067 0.004491 4C 2s 0.010500 0.072012 0.047007 -0.117275 -0.025917 0.013721 4C 3s -0.072077 -1.039329 -0.634686 1.708496 0.405262 -0.247704 4C 4s -0.033450 3.181239 1.856628 -5.005263 -1.410630 0.854974 4C 5s 0.572427 -2.810158 -2.407121 3.850492 1.021115 -0.043067 4C 1pz -0.171451 0.055735 0.080222 0.058410 0.048933 0.042496 4C 1px -0.181100 0.039146 0.034738 0.012731 0.083379 0.042384 4C 1py 0.232852 -0.064301 -0.103973 -0.042311 -0.162556 -0.096279 4C 2pz 0.246544 0.851049 0.078495 -1.455728 -0.261252 -0.247243 4C 2px 0.512077 0.071901 0.307762 -0.437349 -0.070998 0.424791 4C 2py -0.217839 0.608297 0.404406 -0.831059 0.151503 0.305598 4C 3pz -2.070060 1.752553 0.824668 -0.471751 -0.789443 0.134582 4C 3px -0.068516 0.867240 0.460406 -0.478849 -0.409299 0.379193 4C 3py -0.467043 1.136611 0.367486 -0.432106 -0.771788 0.076682 4C 1dz2 0.012789 -0.003603 -0.006831 -0.006512 -0.004358 0.002591 4C 1dxz 0.006016 -0.013198 -0.010357 0.011987 0.012201 0.011701 4C 1dyz -0.005691 0.009827 -0.003273 -0.019063 0.002851 0.003361 4C 1dx2y2 0.009106 0.010279 0.005891 -0.012475 0.001411 0.011065 4C 1dxy 0.002393 0.011644 0.004277 -0.013528 -0.018554 -0.006484 4C 2dz2 0.077396 -0.356127 -0.132780 0.518066 -0.046727 -0.193996 4C 2dxz -0.134222 -0.343097 -0.113862 0.433188 0.344316 0.409632 4C 2dyz -0.008758 -0.120082 -0.032313 0.157273 -0.081734 0.013763 4C 2dx2y2 -0.062984 0.475324 0.201393 -0.773999 -0.241822 0.049872 4C 2dxy -0.095043 0.186426 0.095527 -0.438725 0.298632 0.450432 4C 1f0 -0.007990 -0.024140 -0.008903 0.036085 0.010010 0.000956 4C 1f+1 -0.009406 -0.041362 -0.022981 0.086197 0.024539 -0.018216 4C 1f-1 0.000215 -0.008174 -0.015897 0.011473 0.020678 -0.004906 4C 1f+2 -0.006863 0.045491 0.015976 -0.061545 -0.010093 0.003103 4C 1f-2 0.011956 -0.003645 -0.000459 -0.009847 -0.017464 -0.015442 4C 1f+3 -0.011949 0.003885 -0.003296 -0.012419 -0.021534 -0.021167 4C 1f-3 -0.000387 -0.048773 -0.036765 0.082335 0.004107 -0.026766 5C 1s 0.005481 -0.019330 0.030019 0.012780 -0.001855 0.003210 5C 2s 0.017810 -0.061988 0.095601 0.038415 -0.006364 0.008797 5C 3s -0.264652 0.923859 -1.476829 -0.493154 0.133793 -0.110409 5C 4s 0.879279 -2.799719 4.348827 1.119235 -0.638572 0.486531 5C 5s -1.090846 2.093893 -2.973527 -0.396685 0.937269 1.093856 5C 1pz 0.332096 -0.070846 -0.045357 0.015069 0.192348 0.038291 5C 1px 0.124796 -0.097037 0.114063 -0.002561 0.042679 -0.061362 5C 1py 0.254488 -0.071077 -0.008299 0.081983 0.186932 0.110476 5C 2pz -0.313874 -0.594496 1.000335 0.349717 -0.128501 -0.633536 5C 2px -0.399334 0.036576 -0.150116 0.304493 -0.206937 1.177351 5C 2py -0.492284 0.921945 -1.129622 -0.676464 -0.551610 0.260076 5C 3pz 1.935870 -1.215933 1.257585 -0.794218 -0.624265 -0.911749 5C 3px 0.651477 -0.257403 0.755762 -0.425286 -0.000660 -0.171019 5C 3py -1.264006 1.246780 -1.861008 1.262617 1.140093 1.328154 5C 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0.043430 -0.059747 -0.019216 0.001000 -0.039304 5C 1f-3 0.022218 -0.034374 0.058395 0.022304 -0.000785 -0.014707 6C 1s 0.005461 0.019314 0.030001 0.012884 0.001876 0.003213 6C 2s 0.017748 0.061948 0.095542 0.038747 0.006427 0.008808 6C 3s -0.263836 -0.923812 -1.475949 -0.497905 -0.134537 -0.110531 6C 4s 0.876489 2.801461 4.345915 1.133627 0.641010 0.486256 6C 5s -1.090716 -2.096474 -2.972009 -0.405924 -0.936187 1.091740 6C 1pz -0.332042 -0.071030 0.045450 -0.015318 0.191873 -0.039150 6C 1px -0.124789 -0.097269 -0.113949 0.002274 0.042870 0.061251 6C 1py -0.254536 -0.070893 0.008443 -0.082214 0.186496 -0.111045 6C 2pz 0.313681 -0.593735 -0.999739 -0.352163 -0.126770 0.634251 6C 2px 0.398806 0.037856 0.149617 -0.305364 -0.209559 -1.177127 6C 2py 0.492594 0.920679 1.128670 0.680009 -0.551418 -0.257933 6C 3pz -1.934797 -1.224218 -1.256339 0.788397 -0.622820 0.911523 6C 3px -0.650220 -0.261948 -0.756001 0.424290 -0.001093 0.168043 6C 3py 1.262568 1.258052 1.859923 -1.256589 1.137054 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0.007340 0.002707 0.006360 0.000691 5C 2dz2 0.297286 0.186273 0.068347 -0.111925 -0.087232 -0.057146 5C 2dxz -0.306331 -0.577014 0.224346 0.509501 0.233830 -0.165290 5C 2dyz -0.166423 -0.343553 0.122460 0.178882 0.135063 0.018379 5C 2dx2y2 -0.137493 -0.153460 0.143986 0.295059 0.390170 0.065787 5C 2dxy 0.431893 0.863139 -0.317197 -0.250881 -0.244744 0.210475 5C 1f0 -0.025360 -0.019492 -0.000631 0.016416 0.006165 -0.005996 5C 1f+1 0.009559 -0.016109 0.001003 -0.008097 -0.011543 0.009635 5C 1f-1 0.001004 0.005094 0.009027 0.000081 0.006334 0.003902 5C 1f+2 0.005786 0.019881 0.002422 -0.018206 -0.004399 0.005028 5C 1f-2 -0.006694 0.003540 -0.004406 0.002240 -0.004479 -0.018722 5C 1f+3 0.015219 0.008405 -0.008004 -0.000024 -0.004824 0.022255 5C 1f-3 0.009585 0.034602 -0.009432 -0.002564 -0.005141 0.007192 6C 1s 0.001805 -0.008763 0.002306 0.002280 -0.002546 0.009729 6C 2s 0.004970 -0.028012 0.007368 0.006364 -0.008148 0.030189 6C 3s 0.022934 0.379620 -0.079229 -0.065152 0.048767 -0.392753 6C 4s -0.437749 -0.911143 0.022363 -0.016257 0.067631 1.567854 6C 5s -0.110870 2.229014 0.117144 -0.855074 0.785082 0.110398 6C 1pz -0.295383 0.163804 0.161835 0.197396 -0.211700 -0.011203 6C 1px -0.045691 0.038769 -0.010356 0.003493 0.006848 -0.048676 6C 1py -0.217587 0.020687 0.135508 0.184751 -0.180940 -0.003269 6C 2pz 0.277810 0.117386 -0.515295 -0.507988 0.552233 0.241314 6C 2px 0.477985 -0.243395 0.314936 0.331630 -0.594572 0.248318 6C 2py 0.670085 -0.508577 -0.139851 -0.324608 0.372012 -0.211932 6C 3pz -0.237839 0.730186 0.176477 -0.023873 -0.786214 0.171044 6C 3px -0.046977 1.849475 -0.162420 -0.768413 -0.552273 -0.257656 6C 3py -0.435537 -0.977018 0.132321 0.480106 0.619046 -0.124852 6C 1dz2 0.006891 -0.002522 -0.005599 -0.004032 0.007863 -0.002484 6C 1dxz 0.013441 0.001543 -0.011082 0.000103 0.013234 -0.002556 6C 1dyz -0.003170 0.010752 -0.001806 -0.008066 -0.001533 -0.007975 6C 1dx2y2 0.003349 -0.003827 -0.014160 -0.011442 0.014271 0.005831 6C 1dxy 0.011578 -0.007739 -0.007296 -0.002736 0.006376 -0.000727 6C 2dz2 0.297649 -0.187070 -0.068037 0.111618 -0.086897 0.057363 6C 2dxz -0.306014 0.578359 -0.223542 -0.508794 0.235027 0.165379 6C 2dyz -0.166039 0.344250 -0.122080 -0.178817 0.135712 -0.018424 6C 2dx2y2 -0.137571 0.154000 -0.142696 -0.295468 0.390305 -0.067159 6C 2dxy 0.430409 -0.865259 0.316519 0.250056 -0.247052 -0.210238 6C 1f0 0.025378 -0.019564 -0.000623 0.016371 -0.006179 -0.006030 6C 1f+1 -0.009606 -0.016087 0.001023 -0.008110 0.011521 0.009568 6C 1f-1 -0.001019 0.005098 0.008998 0.000102 -0.006359 0.003933 6C 1f+2 -0.005795 0.019924 0.002453 -0.018186 0.004393 0.005045 6C 1f-2 0.006715 0.003522 -0.004362 0.002195 0.004485 -0.018724 6C 1f+3 -0.015168 0.008497 -0.007994 -0.000009 0.004890 0.022226 6C 1f-3 -0.009518 0.034645 -0.009411 -0.002530 0.005224 0.007190 7C 1s -0.000614 0.009011 0.000880 0.006369 0.003553 0.001335 7C 2s -0.003112 0.029649 0.003338 0.019976 0.010858 0.003382 7C 3s 0.100215 -0.441497 -0.108237 -0.306482 -0.098736 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34O 2py -0.034295 -0.062180 -0.000329 -0.019381 0.059676 -0.024089 34O 3pz -0.409049 0.526225 -0.112913 -0.369158 0.259165 -0.357261 34O 3px 0.047561 0.739692 -0.008073 -0.175878 -0.248000 -0.560601 34O 3py 0.133983 -0.947983 0.561862 0.405055 -0.379060 0.427463 34O 1dz2 0.001590 -0.001082 0.000454 0.000422 -0.001537 -0.000498 34O 1dxz 0.003684 -0.005067 0.000224 0.001666 -0.000081 -0.002136 34O 1dyz -0.001780 0.002103 0.001142 -0.001915 0.000454 0.001568 34O 1dx2y2 -0.002600 0.002956 -0.002407 -0.003243 0.002542 0.002994 34O 1dxy -0.000048 0.004986 -0.001150 -0.000952 0.000355 0.003025 34O 2dz2 0.005388 0.108856 -0.051357 0.097870 -0.072509 -0.040374 34O 2dxz -0.056467 -0.024203 0.037506 -0.112323 -0.016259 -0.078003 34O 2dyz -0.011252 0.166827 -0.038528 -0.080015 0.050264 -0.189172 34O 2dx2y2 0.032307 0.133837 0.035148 0.027006 -0.127486 -0.044817 34O 2dxy -0.056829 -0.029543 0.075170 -0.103784 0.004331 -0.010201 34O 1f0 0.004294 -0.003775 -0.000360 -0.001755 0.002893 0.001546 34O 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0.033642 0.298957 -0.017234 0.212613 -0.239095 1Cr 1f0 -0.002819 -0.000718 -0.015855 0.015840 0.015154 -0.013039 1Cr 1f+1 -0.001063 -0.004570 0.001501 -0.031489 0.027295 0.031922 1Cr 1f-1 -0.005687 -0.002796 -0.024784 0.031346 0.003812 0.003864 1Cr 1f+2 0.012264 -0.000521 -0.003622 0.022306 -0.010506 0.029304 1Cr 1f-2 0.002283 -0.007225 -0.008372 -0.044317 -0.003301 0.014574 1Cr 1f+3 -0.000268 -0.006362 0.002013 -0.007835 -0.001228 0.040674 1Cr 1f-3 0.000978 0.001236 0.004885 0.040563 0.014275 0.027791 2C 1s -0.002015 0.007004 -0.005335 -0.000870 0.000296 -0.001030 2C 2s -0.011317 0.021138 -0.018169 -0.002381 -0.004994 -0.003055 2C 3s 0.123953 -0.269001 0.176669 0.063293 -0.000809 0.019590 2C 4s 0.022087 0.519626 -0.306935 -0.532706 0.781970 0.000706 2C 5s 0.170119 -2.850396 0.996810 -1.262296 -1.621803 -0.346524 2C 1pz 0.055298 0.249493 -0.025099 0.104408 0.109452 0.058578 2C 1px 0.037811 0.018430 0.077775 -0.167012 0.060004 -0.031266 2C 1py 0.029534 -0.317181 0.024678 -0.080868 -0.003968 -0.000716 2C 2pz -0.290734 -1.799797 0.445918 -0.659404 -0.514497 -0.345898 2C 2px -0.098799 0.344874 -0.359817 1.046578 -0.128550 0.217760 2C 2py -0.080463 2.120340 -0.191775 0.741730 0.097091 0.229506 2C 3pz 0.163632 0.112967 0.083669 0.086244 -0.075054 0.074415 2C 3px -0.186314 -0.020770 0.108558 -0.572465 0.128747 -0.136777 2C 3py 0.004223 -0.909810 0.002091 -0.397962 -0.203481 -0.045446 2C 1dz2 -0.008554 0.038384 -0.017520 0.010331 0.002237 -0.004195 2C 1dxz 0.002862 -0.006663 0.022242 -0.032686 -0.007505 -0.004517 2C 1dyz -0.008098 0.027149 -0.010833 0.019840 -0.018006 -0.002577 2C 1dx2y2 0.005709 0.128691 -0.025490 0.038550 0.015878 0.030934 2C 1dxy -0.006993 -0.027230 0.015354 0.005154 -0.012972 -0.000159 2C 2dz2 -0.061990 -0.018466 0.053260 0.196610 -0.137900 -0.028886 2C 2dxz 0.004068 -0.201299 0.178686 -0.244372 0.070740 -0.104069 2C 2dyz -0.078869 0.393925 -0.028093 0.166134 -0.014654 0.050940 2C 2dx2y2 0.088075 0.614826 -0.049792 0.237436 0.100653 0.023810 2C 2dxy -0.016266 -0.107644 -0.015070 -0.017634 0.047709 -0.002274 2C 1f0 -0.001328 0.066648 -0.027563 0.003635 0.009857 0.015576 2C 1f+1 0.007211 0.047833 -0.006891 0.004532 0.025238 0.016462 2C 1f-1 0.002897 -0.000336 -0.001207 -0.010966 0.022715 -0.008321 2C 1f+2 -0.013714 -0.020527 0.000306 -0.005998 -0.021554 0.003098 2C 1f-2 0.011238 -0.007372 0.017848 -0.008596 0.016047 -0.008055 2C 1f+3 0.010926 0.028684 -0.006102 -0.010851 0.017523 0.012590 2C 1f-3 -0.002955 0.013125 0.002688 0.016290 -0.006645 -0.004233 3C 1s -0.012688 0.002599 0.007061 0.000835 -0.002316 -0.000069 3C 2s -0.033077 0.006301 0.017844 0.004393 -0.013287 -0.002568 3C 3s 0.219062 -0.056736 -0.102008 -0.160056 0.137862 0.046752 3C 4s -1.798976 0.332445 0.918993 0.273206 0.181376 0.387663 3C 5s 4.699827 0.040875 -2.956993 2.439682 -0.608255 -2.071844 3C 1pz -0.068297 -0.088649 0.073102 -0.088435 0.125468 0.055435 3C 1px 0.251553 -0.022220 -0.106737 0.132049 0.056032 -0.039963 3C 1py 0.191159 -0.113326 -0.022739 0.031424 -0.008150 -0.049283 3C 2pz 0.793169 0.282608 -0.766689 0.411503 -0.706403 -0.340397 3C 2px -1.867144 0.203668 0.722566 -0.697836 -0.172166 0.410373 3C 2py -1.553322 0.506948 0.375568 -0.276842 0.157469 0.218448 3C 3pz 0.164488 -0.029653 -0.236606 0.037335 0.179041 -0.055514 3C 3px 0.571039 -0.176742 -0.246533 0.539073 0.030944 -0.251796 3C 3py -0.000412 -0.408712 0.160050 -0.234143 0.210135 0.095879 3C 1dz2 0.012362 -0.013791 0.000029 0.006486 0.016988 -0.009604 3C 1dxz 0.074716 -0.027021 -0.011994 0.006981 0.011481 -0.005267 3C 1dyz 0.047331 -0.000414 -0.037524 0.015924 -0.003780 -0.001937 3C 1dx2y2 0.004737 -0.014629 0.006084 -0.010878 0.011678 0.021626 3C 1dxy -0.021510 -0.004587 0.049286 -0.010417 0.024103 0.016830 3C 2dz2 -0.005597 0.031940 -0.043108 -0.064017 -0.110863 0.022059 3C 2dxz 0.543933 -0.065838 -0.161490 0.159889 -0.000052 -0.107730 3C 2dyz 0.248508 0.027677 -0.146470 0.189846 0.239103 -0.148310 3C 2dx2y2 -0.233101 0.031176 0.140929 -0.017437 0.147861 0.018856 3C 2dxy -0.342635 -0.058728 0.278716 -0.203511 0.063774 0.165716 3C 1f0 0.006132 -0.018824 0.035686 -0.007115 0.005762 0.015855 3C 1f+1 -0.013390 -0.012318 0.005603 -0.000234 0.011620 0.001737 3C 1f-1 -0.003737 0.013413 -0.005948 -0.004838 -0.010777 0.003883 3C 1f+2 0.002205 -0.000404 -0.017807 -0.011653 -0.010871 0.002405 3C 1f-2 0.028882 -0.006376 -0.006479 -0.011198 -0.026512 -0.005859 3C 1f+3 -0.012545 -0.004394 0.020911 -0.007727 0.015079 0.012073 3C 1f-3 0.049749 -0.010470 -0.007874 0.003183 0.018086 -0.004027 4C 1s -0.005065 -0.001613 -0.002979 0.005491 -0.011878 -0.007764 4C 2s -0.015453 -0.006647 -0.010138 0.017177 -0.035887 -0.022896 4C 3s 0.092706 0.212054 0.044354 -0.249101 0.364173 0.153590 4C 4s 0.194177 -0.794637 0.044635 0.741333 -0.815716 0.365421 4C 5s 0.280232 0.361299 0.458157 0.995611 0.020504 0.413603 4C 1pz 0.016558 -0.203941 0.094961 -0.087305 -0.063931 0.112388 4C 1px -0.105621 -0.173403 -0.223890 0.125126 -0.153645 -0.011956 4C 1py 0.011070 0.213404 -0.056573 0.055697 0.019781 0.074242 4C 2pz -0.507654 0.211465 -0.829087 0.446491 -0.370599 -0.266551 4C 2px 1.378892 0.959383 2.920382 -0.646084 1.657820 0.465252 4C 2py 0.217088 -0.543061 0.802316 -0.096327 0.198729 -0.046279 4C 3pz 0.263911 -1.813979 0.281626 -1.014373 -0.543377 0.028619 4C 3px 0.496713 -0.051612 0.702559 1.405941 -0.457142 0.163075 4C 3py 0.374782 -0.676139 0.531771 0.101233 -0.420419 0.080693 4C 1dz2 -0.002850 -0.024149 0.002175 0.010918 -0.021029 -0.015337 4C 1dxz 0.007469 -0.011474 -0.002129 -0.004840 -0.000334 -0.005869 4C 1dyz -0.006588 0.008815 -0.003395 -0.002733 -0.013520 -0.011806 4C 1dx2y2 0.008396 -0.024344 -0.007817 0.006406 0.001369 0.014409 4C 1dxy 0.003029 -0.003592 0.015728 -0.003164 0.004120 -0.017342 4C 2dz2 -0.210866 -0.275886 -0.547707 0.175850 -0.406654 -0.089530 4C 2dxz 0.525582 0.341839 0.785239 -0.422635 0.804450 0.011888 4C 2dyz 0.043207 0.092387 0.034322 0.002395 0.080657 -0.078884 4C 2dx2y2 -0.047842 -0.442255 0.284658 0.086508 -0.155640 -0.098685 4C 2dxy 0.399362 0.059914 0.476264 -0.244174 0.496823 0.104370 4C 1f0 0.002063 0.024176 0.009219 0.008859 0.008943 -0.001561 4C 1f+1 -0.003810 0.015251 -0.010877 -0.027455 0.001565 0.011132 4C 1f-1 -0.020717 -0.001033 -0.033615 -0.004242 -0.026121 0.005098 4C 1f+2 -0.017052 -0.014134 -0.043629 0.003843 -0.013408 -0.004250 4C 1f-2 0.003989 -0.004428 0.029334 -0.016476 -0.011448 0.000888 4C 1f+3 -0.022023 -0.010118 -0.018233 -0.005416 -0.025583 -0.021609 4C 1f-3 -0.017262 -0.012460 -0.043161 -0.004256 -0.017830 -0.012220 5C 1s 0.009892 0.001028 -0.002749 -0.002412 -0.012880 -0.008790 5C 2s 0.031711 0.004155 -0.009130 -0.008655 -0.040255 -0.026975 5C 3s -0.538446 -0.187884 0.196848 0.210720 0.502033 0.227901 5C 4s 1.679062 0.842942 -0.679798 -0.834179 -1.374932 0.110829 5C 5s -2.378235 0.986083 0.742154 -1.410176 -0.546318 1.020394 5C 1pz -0.055466 -0.013277 -0.072433 0.065127 -0.016944 0.089837 5C 1px -0.054893 0.002189 0.193436 -0.139604 -0.139416 -0.040072 5C 1py -0.146594 0.021702 0.082343 -0.041812 -0.089838 -0.085903 5C 2pz 0.380186 -0.042923 0.634006 -0.337341 -0.741130 -0.365864 5C 2px 0.932944 0.155058 -2.462913 0.791128 1.449012 0.781419 5C 2py -0.095066 -0.229446 -0.296122 0.254189 0.960292 0.225134 5C 3pz 0.416473 0.572513 -0.525107 1.038960 -0.157190 -0.590495 5C 3px 0.640727 0.409772 -1.097443 -0.947333 -0.724882 0.244175 5C 3py -0.704339 -0.764082 1.087053 -0.950047 0.164816 0.632523 5C 1dz2 -0.012777 0.020833 0.000315 -0.003778 -0.017111 0.001107 5C 1dxz -0.002517 0.017609 0.006513 0.011355 -0.003428 -0.006589 5C 1dyz -0.002494 -0.014631 0.002242 0.001020 0.014106 0.014118 5C 1dx2y2 -0.000821 0.024701 -0.005199 0.000145 -0.010400 0.007717 5C 1dxy 0.001070 0.009561 0.006920 -0.007300 -0.012722 0.013047 5C 2dz2 -0.259782 -0.060035 0.476736 -0.175189 -0.293893 0.063047 5C 2dxz -0.336609 -0.036406 -0.356132 0.285308 0.588127 0.039044 5C 2dyz 0.067000 -0.075492 -0.239931 0.335726 0.367740 0.127826 5C 2dx2y2 0.402527 0.343927 -0.597935 0.262264 0.142611 -0.021637 5C 2dxy -0.025588 -0.089253 0.259408 -0.463471 -0.829068 -0.104425 5C 1f0 -0.018290 -0.008523 -0.025478 -0.011104 0.037769 0.006793 5C 1f+1 -0.022351 -0.020143 0.042310 0.005774 0.021022 -0.001825 5C 1f-1 0.004647 0.010553 -0.014556 0.006378 0.008039 0.005624 5C 1f+2 0.010449 0.008078 0.007076 0.004457 -0.011483 -0.004950 5C 1f-2 -0.003487 0.010422 0.032555 -0.029645 -0.019285 -0.019447 5C 1f+3 -0.028723 -0.013172 0.018985 0.017439 -0.019792 -0.015229 5C 1f-3 0.037498 -0.007249 -0.019782 -0.002968 -0.012181 -0.010116 6C 1s 0.009890 0.001048 -0.002763 0.002399 0.012888 -0.008577 6C 2s 0.031707 0.004215 -0.009180 0.008612 0.040279 -0.026260 6C 3s -0.538360 -0.188578 0.198062 -0.209792 -0.502113 0.217316 6C 4s 1.678795 0.845481 -0.684606 0.830978 1.374217 0.146351 6C 5s -2.378845 0.985955 0.733755 1.414358 0.544900 1.006685 6C 1pz 0.055580 0.013044 0.071967 0.065487 -0.017078 -0.089547 6C 1px 0.054824 -0.002326 -0.192742 -0.140744 -0.139192 0.040978 6C 1py 0.146680 -0.021796 -0.082211 -0.042314 -0.089847 0.087894 6C 2pz -0.380429 0.043735 -0.632036 -0.340940 -0.740091 0.360255 6C 2px -0.931970 -0.154149 2.458989 0.805166 1.446384 -0.791298 6C 2py 0.094764 0.229260 0.295055 0.256131 0.959754 -0.222643 6C 3pz -0.416496 -0.572556 0.518950 1.041092 -0.156782 0.580820 6C 3px -0.641176 -0.410632 1.102557 -0.941578 -0.725362 -0.261261 6C 3py 0.704535 0.764089 -1.081321 -0.955283 0.164345 -0.614539 6C 1dz2 -0.012780 0.020836 0.000307 0.003796 0.017102 0.000842 6C 1dxz -0.002509 0.017619 0.006566 -0.011320 0.003428 -0.006953 6C 1dyz -0.002504 -0.014656 0.002246 -0.001014 -0.014109 0.014172 6C 1dx2y2 -0.000831 0.024707 -0.005195 -0.000162 0.010390 0.007919 6C 1dxy 0.001075 0.009561 0.006875 0.007330 0.012717 0.013055 6C 2dz2 -0.259525 -0.059755 0.475802 0.177801 0.293619 0.059527 6C 2dxz -0.336929 -0.036198 -0.354463 -0.287404 -0.587724 0.035238 6C 2dyz 0.066750 -0.075639 -0.238177 -0.337070 -0.367381 0.127927 6C 2dx2y2 0.402015 0.343711 -0.596539 -0.265321 -0.142296 -0.016237 6C 2dxy -0.025271 -0.089238 0.257239 0.464897 0.828526 -0.103597 6C 1f0 0.018298 0.008523 0.025538 -0.010951 0.037746 -0.006613 6C 1f+1 0.022339 0.020162 -0.042331 0.005550 0.021035 0.002008 6C 1f-1 -0.004645 -0.010545 0.014519 0.006456 0.008025 -0.005588 6C 1f+2 -0.010463 -0.008070 -0.007103 0.004413 -0.011470 0.005004 6C 1f-2 0.003484 -0.010445 -0.032384 -0.029838 -0.019236 0.019304 6C 1f+3 0.028713 0.013188 -0.019100 0.017337 -0.019767 0.015620 6C 1f-3 -0.037491 0.007260 0.019795 -0.002856 -0.012190 0.009509 7C 1s -0.005067 -0.001608 -0.002951 -0.005513 0.011886 -0.007644 7C 2s -0.015459 -0.006636 -0.010052 -0.017252 0.035914 -0.022482 7C 3s 0.092857 0.212122 0.043211 0.249630 -0.364479 0.146521 7C 4s 0.193780 -0.795257 0.047617 -0.741906 0.816078 0.391539 7C 5s 0.280616 0.363597 0.464437 -0.993403 -0.021086 0.407528 7C 1pz -0.016400 0.204388 -0.094386 -0.087811 -0.063979 -0.111971 7C 1px 0.105511 0.173500 0.223015 0.126410 -0.153606 0.013832 7C 1py -0.011242 -0.213788 0.056200 0.055974 0.020008 -0.075099 7C 2pz 0.507355 -0.212587 0.825754 0.451304 -0.370466 0.260314 7C 2px -1.377409 -0.958481 -2.914225 -0.662485 1.657021 -0.478855 7C 2py -0.216194 0.544129 -0.801149 -0.100562 0.197965 0.041439 7C 3pz -0.263509 1.815623 -0.275422 -1.014943 -0.544564 -0.039016 7C 3px -0.496700 0.051538 -0.710294 1.402135 -0.457611 -0.169461 7C 3py -0.374686 0.676914 -0.532033 0.098778 -0.421026 -0.091624 7C 1dz2 -0.002847 -0.024149 0.002243 -0.010914 0.021038 -0.015618 7C 1dxz 0.007471 -0.011465 -0.002150 0.004828 0.000339 -0.006150 7C 1dyz -0.006583 0.008822 -0.003403 0.002714 0.013534 -0.011954 7C 1dx2y2 0.008401 -0.024347 -0.007781 -0.006469 -0.001352 0.014515 7C 1dxy 0.003012 -0.003619 0.015683 0.003255 -0.004124 -0.017087 7C 2dz2 -0.210553 -0.275905 -0.546168 -0.178849 0.406565 -0.093731 7C 2dxz 0.525357 0.341594 0.781867 0.427190 -0.804575 0.012541 7C 2dyz 0.043292 0.092554 0.034268 -0.002153 -0.080757 -0.079294 7C 2dx2y2 -0.048276 -0.442763 0.285010 -0.085111 0.155824 -0.094921 7C 2dxy 0.399056 0.059619 0.474088 0.246586 -0.496370 0.108425 7C 1f0 -0.002067 -0.024192 -0.009277 0.008791 0.008969 0.001635 7C 1f+1 0.003800 -0.015244 0.011023 -0.027400 0.001559 -0.010860 7C 1f-1 0.020703 0.001009 0.033616 -0.004040 -0.026123 -0.004911 7C 1f+2 0.017041 0.014126 0.043597 0.004100 -0.013425 0.004039 7C 1f-2 -0.003968 0.004425 -0.029238 -0.016642 -0.011446 -0.000897 7C 1f+3 0.022033 0.010141 0.018231 -0.005325 -0.025568 0.021495 7C 1f-3 0.017233 0.012424 0.043147 -0.004025 -0.017809 0.012741 8C 1s -0.012689 0.002598 0.007067 -0.000797 0.002310 -0.000191 8C 2s -0.033084 0.006301 0.017875 -0.004296 0.013272 -0.002806 8C 3s 0.219121 -0.056438 -0.103065 0.159494 -0.137736 0.049206 8C 4s -1.799107 0.331590 0.920648 -0.268209 -0.182456 0.363623 8C 5s 4.700365 0.040670 -2.942542 -2.454808 0.609892 -2.010536 8C 1pz 0.068189 0.088679 -0.072457 -0.088758 0.125531 -0.054866 8C 1px -0.251639 0.022511 0.105915 0.132627 0.055994 0.039146 8C 1py -0.191240 0.113573 0.022648 0.031604 -0.008194 0.047200 8C 2pz -0.792680 -0.282093 0.763456 0.415392 -0.706846 0.333404 8C 2px 1.867883 -0.205963 -0.718151 -0.701861 -0.171801 -0.402674 8C 2py 1.553753 -0.508874 -0.374370 -0.279061 0.157890 -0.204698 8C 3pz -0.164806 0.029410 0.236587 0.038624 0.179098 0.050851 8C 3px -0.571177 0.177746 0.243205 0.540446 0.030856 0.248481 8C 3py 0.000330 0.409539 -0.158454 -0.234621 0.210106 -0.093941 8C 1dz2 0.012363 -0.013807 0.000060 -0.006489 -0.016986 -0.009384 8C 1dxz 0.074753 -0.027114 -0.011976 -0.007065 -0.011443 -0.004740 8C 1dyz 0.047340 -0.000474 -0.037406 -0.016136 0.003803 -0.001694 8C 1dx2y2 0.004749 -0.014639 0.006000 0.010896 -0.011671 0.021738 8C 1dxy -0.021505 -0.004567 0.049179 0.010693 -0.024133 0.016697 8C 2dz2 -0.005589 0.032010 -0.043381 0.063783 0.110868 0.022202 8C 2dxz 0.543998 -0.066535 -0.160628 -0.160750 0.000161 -0.104261 8C 2dyz 0.248610 0.027407 -0.145307 -0.190609 -0.239088 -0.148362 8C 2dx2y2 -0.233091 0.031413 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0.003128 -0.001045 3C 1f+2 -0.024902 -0.019584 0.002669 -0.009934 0.011410 -0.006297 3C 1f-2 -0.055221 -0.031863 0.004016 -0.005030 0.002446 -0.002719 3C 1f+3 0.012032 0.005918 -0.019439 -0.000142 0.008447 0.016835 3C 1f-3 -0.030393 0.009080 -0.031715 0.003585 0.015353 0.014266 4C 1s -0.008104 -0.003788 -0.001080 -0.004732 -0.001467 -0.000802 4C 2s -0.028263 -0.012118 -0.002836 -0.012553 -0.005965 -0.004602 4C 3s 0.488392 0.215735 -0.048747 0.113605 0.095699 0.111343 4C 4s -1.818352 -0.678047 0.660078 -0.347183 -0.387335 -0.415033 4C 5s 0.423451 0.365906 0.391102 0.134488 0.479963 0.024065 4C 1pz 0.027424 -0.083934 -0.038295 -0.138432 -0.040406 0.070316 4C 1px 0.136430 0.047170 0.136383 0.102830 0.014296 -0.104145 4C 1py -0.059898 0.143476 0.058483 -0.063327 -0.049532 -0.070470 4C 2pz -0.405390 0.263480 0.589235 0.858712 0.243834 -0.536799 4C 2px -1.022096 -0.987570 -1.717464 -1.241726 -0.001392 1.387133 4C 2py -0.347796 -0.788596 -0.391050 0.128418 0.270590 0.457001 4C 3pz -0.705773 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0.007680 -0.015638 -0.008903 0.016334 0.004646 5C 1f+2 0.004177 0.028981 0.000602 -0.001800 -0.010278 0.009690 5C 1f-2 -0.008553 0.030452 0.041797 0.008516 -0.040612 0.002583 5C 1f+3 0.027788 0.000288 0.024909 0.024170 -0.032045 -0.013928 5C 1f-3 -0.042378 0.004224 0.013523 0.015689 -0.004251 -0.008786 6C 1s 0.014670 0.008597 -0.000961 0.003723 -0.001176 -0.000402 6C 2s 0.049162 0.023739 -0.001689 0.013076 -0.003830 -0.000169 6C 3s -0.729371 -0.180819 -0.157938 -0.256154 0.061104 0.035292 6C 4s 2.445190 0.279190 1.165202 0.931655 -0.195361 -0.143063 6C 5s -0.991016 0.283076 0.048475 -0.091119 0.007090 -0.342560 6C 1pz 0.016225 -0.147984 0.040560 -0.034542 -0.094887 -0.006861 6C 1px 0.074525 0.033172 -0.149279 0.115345 0.118037 -0.039066 6C 1py 0.140740 0.062599 0.001384 -0.026508 0.059623 0.021258 6C 2pz -0.351167 0.679094 -0.650685 0.310832 0.942439 -0.025909 6C 2px -0.796041 -0.828355 1.715578 -1.786033 -1.955186 0.311195 6C 2py 0.149136 -0.431209 0.419893 0.190793 -0.672869 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-0.018375 9C 1f-1 0.017116 -0.002420 0.004947 0.021309 0.009920 -0.017925 9C 1f+2 -0.029490 -0.008582 0.019244 -0.031481 0.041428 -0.029889 9C 1f-2 -0.004311 -0.005750 0.017798 0.024040 -0.031356 0.013823 9C 1f+3 -0.012360 0.017270 0.043496 -0.007891 0.008327 -0.031815 9C 1f-3 -0.008056 -0.003968 -0.013906 0.000468 -0.027275 0.037442 10H 1s 0.011586 0.011322 0.034726 -0.050659 -0.027109 0.019577 10H 2s -0.658198 -0.833428 -0.872806 0.196027 -0.003241 -0.277867 10H 3s 0.585445 0.730159 0.573824 -0.115898 0.017753 0.108675 10H 1pz -0.035972 -0.082839 -0.136611 -0.008269 -0.201303 -0.246452 10H 1px 0.101301 0.067593 0.012047 -0.056520 -0.189874 -0.184853 10H 1py -0.059815 0.066092 0.193731 0.131807 0.324466 0.330329 11H 1s -0.011322 0.042324 -0.052468 0.025423 0.093095 0.015021 11H 2s 0.153065 -0.725414 0.286229 -0.327304 -0.737598 -0.308762 11H 3s 0.216731 0.930777 0.143892 0.392937 0.341048 0.040526 11H 1pz -0.069879 0.019659 0.139373 0.065781 0.296229 0.336047 11H 1px 0.035597 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1f-3 -0.012046 0.015922 0.010021 -0.005621 -0.031236 0.005286 4C 1s 0.001151 0.000188 0.000655 0.001636 -0.008092 -0.001716 4C 2s 0.003943 -0.000100 0.001143 0.006161 -0.027848 -0.005122 4C 3s -0.087021 -0.014330 0.000201 0.038533 0.382151 0.302021 4C 4s 0.367840 0.070877 -0.112644 -0.280173 -1.245891 -1.557305 4C 5s 0.145764 -0.020664 0.007430 -0.650451 0.876613 -0.523948 4C 1pz 0.015390 0.011066 0.083374 -0.006519 -0.274929 -0.029230 4C 1px 0.029684 -0.061555 -0.233761 0.019565 -0.021729 0.207802 4C 1py 0.023365 -0.014389 -0.059168 0.007251 -0.197955 0.035741 4C 2pz 0.010206 -0.162266 -0.721441 0.605771 1.762885 0.518616 4C 2px -0.572283 0.523814 1.803353 -0.019710 0.106054 -2.501465 4C 2py -0.203990 0.098850 0.307215 0.310026 1.183499 -0.658963 4C 3pz 0.050392 -0.189699 -0.909916 0.807325 0.789437 0.701676 4C 3px -0.014888 0.337296 0.988019 -0.287587 -0.009545 -0.749977 4C 3py 0.041818 0.029875 -0.114445 0.435025 0.497615 0.031585 4C 1dz2 0.003737 0.003034 -0.005344 -0.001335 -0.013291 0.012483 4C 1dxz 0.004993 0.004950 0.012788 -0.008188 -0.011322 -0.009770 4C 1dyz -0.001474 0.003066 0.009349 0.005328 -0.015059 0.007207 4C 1dx2y2 0.005348 -0.001253 0.000818 -0.001439 -0.011045 0.000589 4C 1dxy 0.002624 -0.001640 -0.006944 -0.013334 0.003909 -0.024842 4C 2dz2 0.148583 -0.050478 -0.175187 -0.184451 -0.241393 0.459343 4C 2dxz -0.206927 0.018829 0.272236 0.162376 -0.225414 -0.606324 4C 2dyz 0.043825 -0.029938 0.029059 -0.150554 -0.402476 -0.089374 4C 2dx2y2 0.029662 -0.015495 -0.048283 -0.005611 0.321199 -0.276617 4C 2dxy -0.143212 0.110687 0.189020 0.145150 -0.165090 -0.530972 4C 1f0 -0.004830 -0.005268 -0.012647 0.013009 -0.002309 0.005936 4C 1f+1 -0.006657 0.007041 0.006606 0.017814 -0.004746 0.033447 4C 1f-1 -0.001041 -0.005174 -0.014240 0.046173 -0.002148 0.042248 4C 1f+2 0.010271 0.004159 -0.004636 0.001875 -0.009425 0.018972 4C 1f-2 -0.004173 -0.000614 0.013491 0.009403 0.005511 -0.006469 4C 1f+3 0.007329 -0.001998 -0.014758 0.016917 0.008195 0.032413 4C 1f-3 0.012285 -0.005139 -0.007107 -0.003136 0.009732 0.046836 5C 1s -0.000385 -0.002433 0.000520 0.000715 0.008411 0.002542 5C 2s -0.002033 -0.007506 0.000293 0.002832 0.028464 0.008372 5C 3s -0.013986 0.128186 -0.089362 0.070584 -0.327377 -0.230820 5C 4s 0.228902 -0.560564 0.433909 -0.391550 0.986670 0.994418 5C 5s 0.481003 -0.547653 0.489816 -0.793455 -0.556759 0.119885 5C 1pz -0.039454 0.050901 0.065979 -0.016404 0.231799 0.036746 5C 1px -0.034535 -0.085027 -0.262399 0.002646 0.058885 -0.200302 5C 1py -0.001793 0.016995 -0.022699 -0.017235 -0.235638 -0.037509 5C 2pz 0.095008 -0.338559 -0.523922 0.489005 -1.382674 -0.697744 5C 2px 0.127146 0.898180 1.858946 0.150594 0.063788 2.621289 5C 2py 0.063469 0.007767 0.280617 -0.517640 1.478976 0.336310 5C 3pz -0.184464 0.134008 -0.788551 0.419775 -0.651306 -0.347848 5C 3px -0.165155 0.098947 0.639387 -0.218413 -0.240958 0.925606 5C 3py 0.329425 -0.179426 0.796087 -0.538450 1.023516 0.140783 5C 1dz2 -0.006971 0.009202 -0.005701 -0.003707 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0.026928 -0.033166 -0.022410 0.007666 0.015709 5C 2dz2 -0.045712 -0.035947 0.101535 -0.023395 -0.357383 0.196974 5C 2dxz -0.232732 -0.011174 -0.093835 0.629047 0.220271 0.052961 5C 2dyz 0.157421 0.077000 -0.181162 0.215875 0.409844 0.246274 5C 2dx2y2 0.152810 0.107592 -0.199386 0.061442 0.753775 -0.327823 5C 2dxy -0.420585 -0.343954 0.393237 -0.256452 -0.373900 0.063404 5C 1f0 -0.009401 -0.013195 -0.007184 0.014209 0.003768 -0.011132 5C 1f+1 0.007361 0.026454 0.001184 -0.010648 -0.052970 0.022015 5C 1f-1 0.010053 0.002109 -0.017534 -0.010157 0.018012 -0.008496 5C 1f+2 0.004799 0.015076 -0.019811 -0.020178 0.002967 -0.018712 5C 1f-2 -0.017038 0.009409 -0.006731 -0.022963 -0.015036 -0.061276 5C 1f+3 -0.040232 0.004266 0.021983 0.050350 -0.019054 0.039841 5C 1f-3 -0.000306 -0.006574 0.018508 -0.034066 -0.004093 -0.008781 6C 1s -0.001802 -0.003154 -0.000958 -0.000934 -0.004629 0.000865 6C 2s -0.005208 -0.009034 -0.003681 -0.001035 -0.015992 0.004260 6C 3s 0.110685 0.089454 0.068473 0.311427 0.045367 -0.515393 6C 4s -0.449914 -0.133671 -0.224149 -1.752225 0.246860 2.824705 6C 5s -0.115035 -0.178750 0.705024 -1.608564 0.845058 0.463347 6C 1pz -0.000604 -0.015961 0.007586 -0.174846 0.085366 0.019101 6C 1px -0.079190 -0.061535 -0.036432 -0.055198 0.138790 0.093548 6C 1py -0.013563 0.037580 -0.021526 0.135512 -0.179201 0.010926 6C 2pz -0.032380 0.167322 -0.481775 1.222191 -0.445465 -0.226783 6C 2px 0.954322 0.608607 0.431624 0.184203 -2.189511 0.078412 6C 2py 0.051985 -0.379098 0.617991 -1.177471 1.052426 0.081673 6C 3pz -0.214640 -0.765186 -0.196980 -0.717472 -0.523709 0.196013 6C 3px 0.023092 0.332407 -0.296389 -0.315069 -0.388579 0.650288 6C 3py 0.416574 0.808314 0.366076 0.872773 0.547348 -0.243453 6C 1dz2 0.022497 -0.001014 0.015334 0.013735 0.010577 -0.011986 6C 1dxz -0.038663 0.003758 -0.022692 -0.039586 -0.008231 0.008932 6C 1dyz -0.003935 -0.001437 -0.009931 -0.001518 0.008870 0.023967 6C 1dx2y2 -0.010061 0.002485 -0.020051 -0.000654 -0.004607 0.032532 6C 1dxy -0.025800 0.027020 -0.033177 -0.022407 0.007705 -0.015738 6C 2dz2 0.045134 -0.034313 0.102319 -0.023340 -0.357514 -0.196981 6C 2dxz 0.232688 -0.012994 -0.094076 0.629185 0.219715 -0.052762 6C 2dyz -0.156277 0.076098 -0.181836 0.215990 0.409490 -0.246885 6C 2dx2y2 -0.151542 0.105238 -0.200705 0.061403 0.753884 0.327340 6C 2dxy 0.419230 -0.341986 0.394947 -0.256302 -0.374018 -0.063109 6C 1f0 -0.009393 0.013331 0.007220 -0.014186 -0.003756 -0.011242 6C 1f+1 0.007344 -0.026598 -0.001221 0.010654 0.052951 0.021915 6C 1f-1 0.010009 -0.002040 0.017583 0.010169 -0.018015 -0.008502 6C 1f+2 0.004763 -0.015119 0.019802 0.020180 -0.003003 -0.018733 6C 1f-2 -0.017004 -0.009461 0.006677 0.022966 0.014962 -0.061384 6C 1f+3 -0.040149 -0.004416 -0.022129 -0.050388 0.019113 0.039853 6C 1f-3 -0.000294 0.006604 -0.018499 0.034086 0.004081 -0.008845 7C 1s -0.001377 0.002669 -0.000549 0.001014 0.002423 -0.001296 7C 2s -0.004494 0.007981 -0.003254 0.004215 0.006307 -0.004481 7C 3s 0.092203 -0.141782 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-0.121646 -0.156649 -0.050864 0.068138 -0.041966 0.112664 2C 2pz 0.455146 0.195341 -0.188765 0.486716 0.508348 -1.440237 2C 2px 0.211333 0.336626 0.629720 -0.242342 0.898761 0.086053 2C 2py 0.651529 0.930967 0.027100 -0.388087 -0.206635 -0.674501 2C 3pz 0.068610 -0.028114 -0.113804 0.059082 -0.306461 -0.135643 2C 3px 0.200695 0.430133 0.057394 -0.305295 -0.123069 -0.293686 2C 3py 0.134728 0.141898 -0.094643 -0.063267 0.278378 -0.315623 2C 1dz2 0.011171 0.041716 0.054790 -0.053120 0.032509 0.031211 2C 1dxz 0.020849 0.033723 -0.048893 -0.006797 -0.070549 -0.020808 2C 1dyz 0.046671 0.067149 0.009722 -0.081667 0.013490 0.033018 2C 1dx2y2 -0.007024 0.029408 -0.012490 -0.014476 -0.096478 0.017231 2C 1dxy 0.002923 -0.012228 0.030476 0.010220 0.055549 0.014518 2C 2dz2 0.169401 0.045318 -0.086247 0.224235 0.155232 -0.412603 2C 2dxz -0.048984 -0.082162 -0.055291 0.035162 -0.001302 -0.132705 2C 2dyz 0.145638 0.186209 -0.076424 0.229875 -0.054393 -0.644712 2C 2dx2y2 0.003206 -0.018658 -0.048759 -0.068078 -0.033235 0.123965 2C 2dxy -0.062251 0.003795 -0.000875 0.084502 0.010005 -0.198641 2C 1f0 -0.009737 0.014904 -0.010090 0.003073 -0.058628 -0.001703 2C 1f+1 -0.023061 -0.003984 0.010086 0.024641 -0.009981 -0.015351 2C 1f-1 -0.044968 -0.049589 -0.028763 0.055410 -0.014976 -0.037939 2C 1f+2 0.043111 0.067626 0.039766 -0.072160 0.028677 0.038467 2C 1f-2 -0.025771 -0.021314 -0.055793 0.047532 -0.045666 -0.028769 2C 1f+3 -0.007180 0.011928 -0.052409 0.003062 -0.075773 -0.016467 2C 1f-3 0.028241 0.033199 0.004786 -0.035310 0.018925 0.005192 3C 1s 0.013063 -0.010291 0.004131 -0.013327 -0.005272 -0.012537 3C 2s 0.053732 -0.044618 0.018387 -0.057100 -0.016486 -0.055020 3C 3s -0.540451 0.386620 -0.167774 0.506450 0.097284 1.170776 3C 4s 0.485011 0.356082 -0.001396 0.248588 -0.160110 -4.306393 3C 5s -0.334391 0.376714 0.580424 0.387203 1.064916 0.106983 3C 1pz -0.100988 0.135826 -0.031231 0.104308 -0.031659 0.170652 3C 1px -0.108520 0.081453 -0.022542 0.077869 0.031851 0.129326 3C 1py 0.191496 -0.105848 0.088393 -0.148561 -0.086476 -0.257305 3C 2pz 0.214625 -0.589428 -0.049898 -0.160256 0.590020 -1.607516 3C 2px 0.503741 -0.670165 0.237962 -0.438625 -0.084255 -0.615874 3C 2py -1.052327 0.030758 -0.510135 0.535759 0.540128 2.326074 3C 3pz -0.001545 0.292322 0.136553 0.116199 -0.202672 -0.138755 3C 3px 0.357557 -0.273288 0.294869 -0.506693 -0.181308 -0.542977 3C 3py 0.072375 0.101205 0.128522 -0.027337 -0.317082 0.128649 3C 1dz2 -0.007975 -0.004458 0.026883 -0.007155 -0.004074 -0.004786 3C 1dxz 0.051981 0.035285 0.043923 -0.042496 -0.070648 -0.047026 3C 1dyz -0.025398 0.034345 -0.028802 0.051442 0.033900 -0.065502 3C 1dx2y2 0.004904 0.041768 0.021434 0.023012 -0.033198 0.001449 3C 1dxy 0.007171 0.065900 0.027918 0.020821 -0.059802 0.011736 3C 2dz2 0.009444 -0.076496 -0.087191 -0.016486 0.082019 0.107948 3C 2dxz 0.087398 0.008715 0.055783 0.009672 0.071472 -0.411187 3C 2dyz -0.305702 0.071863 0.028629 -0.015776 -0.011103 1.145423 3C 2dx2y2 -0.127440 0.022527 -0.017431 0.012766 0.030705 0.411277 3C 2dxy 0.007975 0.013741 -0.096653 -0.069669 -0.083515 0.587737 3C 1f0 0.060594 0.012359 0.046196 -0.037604 -0.080276 0.022272 3C 1f+1 -0.002364 -0.006989 0.010153 -0.006816 -0.008445 -0.006935 3C 1f-1 0.003493 -0.014433 -0.015660 -0.003283 0.016032 0.010921 3C 1f+2 0.025291 -0.055486 0.014641 -0.036929 0.003733 0.040301 3C 1f-2 0.071841 -0.064818 0.030844 -0.097421 -0.029199 0.046657 3C 1f+3 0.021022 0.022162 0.024909 -0.012105 -0.027589 -0.036028 3C 1f-3 0.016221 0.047754 0.031527 0.002561 -0.044768 -0.022104 4C 1s 0.003698 0.000502 0.001800 0.001280 0.001222 0.002958 4C 2s 0.011305 0.000665 0.006017 0.003344 0.001720 0.011108 4C 3s 0.138993 0.570913 0.158454 -0.443955 0.319320 -0.594722 4C 4s -1.011372 -3.331582 -1.081399 2.375590 -1.942710 3.195788 4C 5s -1.299499 -1.067091 -0.561375 0.457076 0.069089 0.947789 4C 1pz 0.123330 0.170909 0.161835 -0.255065 0.124841 0.144512 4C 1px 0.060093 0.058430 -0.011244 0.047070 -0.009863 0.110957 4C 1py 0.125042 0.088937 0.154888 -0.192943 0.060215 0.108380 4C 2pz -0.057173 -1.068486 -0.887952 1.827401 -0.672182 -1.111416 4C 2px -0.953205 0.248166 -0.299891 -0.112739 -0.079745 -0.658277 4C 2py -0.474745 -0.497830 -0.742932 1.175403 -0.284047 -0.875626 4C 3pz 0.820152 0.785427 -0.384936 -1.013495 -0.034958 -0.216785 4C 3px 0.228650 0.576840 0.016799 -0.188892 0.553599 -0.003462 4C 3py 0.575800 0.549416 0.087397 -0.706937 0.227438 -0.027223 4C 1dz2 0.017764 0.019691 0.012263 -0.039282 0.030217 0.007568 4C 1dxz 0.014691 0.003671 -0.018170 -0.024564 -0.013394 -0.014594 4C 1dyz 0.015557 0.038447 0.012629 -0.039361 0.013373 0.017046 4C 1dx2y2 -0.003102 -0.011328 -0.033281 -0.005337 -0.056016 -0.014608 4C 1dxy 0.000169 -0.024215 0.024980 -0.013706 0.035319 0.005340 4C 2dz2 0.294426 0.040980 0.035741 -0.184787 0.046437 0.359601 4C 2dxz -0.323356 0.335373 0.218587 -0.527886 0.243341 -0.092887 4C 2dyz -0.118771 -0.005538 0.203700 -0.255404 -0.030732 0.567050 4C 2dx2y2 -0.176458 -0.491091 -0.181614 0.447543 -0.070322 0.053220 4C 2dxy -0.434291 -0.226178 -0.322074 0.072592 -0.265875 0.079218 4C 1f0 -0.001502 0.030008 0.045562 -0.031173 0.009063 -0.019837 4C 1f+1 0.001741 0.042792 0.020353 -0.043742 -0.003193 -0.026820 4C 1f-1 0.060162 0.064541 0.022749 -0.035823 0.030418 -0.052385 4C 1f+2 -0.022337 -0.053553 -0.026896 0.044591 -0.046619 0.042597 4C 1f-2 0.029346 0.033043 0.002482 -0.000551 0.020660 -0.004046 4C 1f+3 -0.006631 -0.012970 0.037673 -0.008081 0.007368 0.001894 4C 1f-3 0.038727 0.017170 -0.000151 -0.020952 0.030848 -0.005003 5C 1s 0.004304 0.000765 -0.002742 0.002126 0.000263 0.005064 5C 2s 0.012509 0.004258 -0.009254 0.008023 0.002009 0.020998 5C 3s 0.213848 -0.490892 0.337608 -0.676451 -0.234017 -0.871009 5C 4s -1.537668 2.758827 -1.525709 3.592201 1.229917 4.592986 5C 5s -0.997464 0.550308 -0.469708 0.603211 -0.107153 0.521823 5C 1pz 0.067564 -0.214607 0.078782 -0.132533 -0.060437 0.234689 5C 1px 0.064300 0.023863 -0.082512 -0.028975 -0.036499 0.124404 5C 1py -0.140100 0.117030 -0.120300 0.210585 0.100284 -0.205073 5C 2pz 0.049318 1.046768 -0.746445 0.869067 0.295326 -1.994815 5C 2px -0.321802 -0.365922 1.512918 0.295772 0.182478 -0.437242 5C 2py 0.149543 -0.769654 0.672306 -1.157369 -0.557036 2.081933 5C 3pz 0.369241 -0.348343 0.322697 -0.695570 -0.072026 -0.310236 5C 3px 0.338812 -0.625391 0.292637 -0.358965 0.130485 0.006521 5C 3py -0.351500 0.183241 -0.667662 0.795393 0.067625 0.396577 5C 1dz2 -0.001076 -0.003173 -0.020805 -0.009660 0.021264 -0.008001 5C 1dxz 0.034604 -0.003237 0.017540 -0.040845 -0.041865 -0.010806 5C 1dyz -0.016163 0.014463 -0.010749 0.047146 0.013958 -0.017208 5C 1dx2y2 -0.005263 0.027401 -0.009994 0.007712 0.011116 -0.006928 5C 1dxy 0.007268 0.047918 0.009770 0.014359 -0.020459 -0.004665 5C 2dz2 0.270451 -0.086038 -0.245677 -0.245239 -0.014302 -0.185726 5C 2dxz -0.176486 -0.427159 0.356597 -0.278434 0.008429 0.445860 5C 2dyz 0.168382 -0.221515 0.454946 -0.170825 -0.091856 -0.797917 5C 2dx2y2 -0.272678 0.167149 0.167338 0.435595 0.252636 -0.086517 5C 2dxy 0.088208 0.245333 -0.687114 0.264835 0.136917 -0.718544 5C 1f0 -0.052347 0.018112 0.017327 0.013865 0.016894 0.033519 5C 1f+1 -0.002876 0.008527 0.039742 -0.049415 -0.018522 -0.024491 5C 1f-1 -0.016646 0.019351 -0.013149 0.017670 0.013211 0.008431 5C 1f+2 -0.019466 0.031050 -0.039093 0.043359 0.009708 0.042902 5C 1f-2 -0.056899 0.055738 -0.060333 0.065580 0.027702 0.048033 5C 1f+3 0.031662 -0.040622 -0.012877 -0.049528 -0.010927 -0.056348 5C 1f-3 -0.034963 0.038545 0.012559 0.022277 0.015444 0.011967 6C 1s 0.004306 -0.000778 -0.002738 -0.002132 -0.000259 -0.005059 6C 2s 0.012512 -0.004299 -0.009239 -0.008043 -0.001993 -0.020985 6C 3s 0.213881 0.490370 0.336353 0.677372 0.233618 0.869814 6C 4s -1.538129 -2.754769 -1.518920 -3.596571 -1.228247 -4.586341 6C 5s -0.997754 -0.547441 -0.468219 -0.604866 0.107355 -0.519420 6C 1pz -0.068053 -0.214433 -0.078334 -0.132799 -0.060334 0.234554 6C 1px -0.064057 0.024231 0.082471 -0.028942 -0.036693 0.124475 6C 1py 0.140365 0.116695 0.119897 0.210889 0.100144 -0.204897 6C 2pz -0.047449 1.047611 0.743780 0.870813 0.294351 -1.993419 6C 2px 0.321272 -0.370011 -1.512473 0.294214 0.185443 -0.437496 6C 2py -0.150969 -0.769596 -0.669884 -1.158947 -0.556324 2.080279 6C 3pz -0.369522 -0.346575 -0.321510 -0.697000 -0.071166 -0.309411 6C 3px -0.338790 -0.624210 -0.291206 -0.359953 0.131042 0.007607 6C 3py 0.351133 0.181451 0.666318 0.797521 0.066342 0.395282 6C 1dz2 -0.001094 0.003159 -0.020857 0.009638 -0.021247 0.007993 6C 1dxz 0.034631 0.003176 0.017528 0.040861 0.041821 0.010893 6C 1dyz -0.016139 -0.014427 -0.010675 -0.047174 -0.013937 0.017124 6C 1dx2y2 -0.005269 -0.027394 -0.009959 -0.007733 -0.011103 0.006889 6C 1dxy 0.007114 -0.047914 0.009893 -0.014363 0.020453 0.004605 6C 2dz2 0.270263 0.084736 -0.245974 0.245003 0.014863 0.185260 6C 2dxz -0.175723 0.428189 0.355415 0.279087 -0.009185 -0.445261 6C 2dyz 0.168381 0.221725 0.454529 0.171611 0.091101 0.796802 6C 2dx2y2 -0.272430 -0.165758 0.167700 -0.435588 -0.253334 0.086664 6C 2dxy 0.087704 -0.246814 -0.686426 -0.265797 -0.135721 0.717531 6C 1f0 0.052379 0.017948 -0.017339 0.013855 0.016902 0.033500 6C 1f+1 0.002954 0.008519 -0.039707 -0.049485 -0.018534 -0.024424 6C 1f-1 0.016677 0.019300 0.013108 0.017714 0.013202 0.008415 6C 1f+2 0.019496 0.031027 0.038993 0.043435 0.009667 0.042823 6C 1f-2 0.056903 0.055641 0.060204 0.065713 0.027632 0.047916 6C 1f+3 -0.031677 -0.040473 0.012986 -0.049553 -0.010929 -0.056299 6C 1f-3 0.035045 0.038435 -0.012624 0.022288 0.015431 0.011950 7C 1s 0.003699 -0.000511 0.001801 -0.001277 -0.001225 -0.002962 7C 2s 0.011313 -0.000693 0.006019 -0.003333 -0.001726 -0.011122 7C 3s 0.137112 -0.570931 0.158030 0.444255 -0.319301 0.593809 7C 4s -1.000809 3.332114 -1.079065 -2.377549 1.942705 -3.189565 7C 5s -1.296577 1.070488 -0.560994 -0.458565 -0.069176 -0.944031 7C 1pz -0.123013 0.171145 -0.161375 -0.255467 0.125045 0.144318 7C 1px -0.059894 0.058518 0.011058 0.047069 -0.009975 0.110962 7C 1py -0.124772 0.089144 -0.154641 -0.193293 0.060376 0.108241 7C 2pz 0.054771 -1.068344 0.885007 1.829651 -0.673490 -1.109427 7C 2px 0.954298 0.246604 0.299895 -0.112455 -0.078858 -0.658884 7C 2py 0.473743 -0.498578 0.741284 1.176983 -0.284588 -0.874601 7C 3pz -0.817551 0.786911 0.385996 -1.012223 -0.036039 -0.218205 7C 3px -0.226188 0.577074 -0.016785 -0.189059 0.553534 -0.003201 7C 3py -0.573491 0.550071 -0.086637 -0.706707 0.227037 -0.027990 7C 1dz2 0.017674 -0.019715 0.012191 0.039299 -0.030239 -0.007508 7C 1dxz 0.014741 -0.003737 -0.018227 0.024541 0.013394 0.014664 7C 1dyz 0.015473 -0.038479 0.012594 0.039399 -0.013396 -0.016934 7C 1dx2y2 -0.003057 0.011279 -0.033272 0.005281 0.056049 0.014601 7C 1dxy 0.000236 0.024250 0.024895 0.013727 -0.035337 -0.005361 7C 2dz2 0.294354 -0.041643 0.035433 0.184871 -0.046311 -0.359139 7C 2dxz -0.324169 -0.334560 0.217827 0.528376 -0.244215 0.093513 7C 2dyz -0.118571 0.005932 0.203291 0.255843 0.030326 -0.565644 7C 2dx2y2 -0.175239 0.491558 -0.181157 -0.448087 0.070412 -0.053256 7C 2dxy -0.433230 0.226602 -0.322133 -0.073066 0.265780 -0.078342 7C 1f0 0.001589 0.029955 -0.045532 -0.031257 0.009090 -0.019799 7C 1f+1 -0.001589 0.042800 -0.020312 -0.043780 -0.003225 -0.026739 7C 1f-1 -0.059991 0.064670 -0.022703 -0.035872 0.030416 -0.052276 7C 1f+2 0.022167 -0.053562 0.026842 0.044644 -0.046659 0.042512 7C 1f-2 -0.029235 0.033097 -0.002498 -0.000576 0.020687 -0.004039 7C 1f+3 0.006642 -0.013039 -0.037659 -0.008117 0.007387 0.001913 7C 1f-3 -0.038689 0.017251 0.000200 -0.020954 0.030860 -0.005005 8C 1s 0.013066 0.010259 0.004107 0.013339 0.005263 0.012534 8C 2s 0.053735 0.044482 0.018280 0.057156 0.016445 0.054999 8C 3s -0.540214 -0.385235 -0.166892 -0.506938 -0.096876 -1.169907 8C 4s 0.483155 -0.356928 0.000177 -0.248960 0.159755 4.301938 8C 5s -0.335442 -0.377393 0.580222 -0.384872 -1.065505 -0.110079 8C 1pz 0.101082 0.135544 0.030893 0.104442 -0.031727 0.170497 8C 1px 0.108457 0.081157 0.022379 0.077958 0.031818 0.129165 8C 1py -0.191510 -0.105411 -0.088187 -0.148753 -0.086325 -0.257149 8C 2pz -0.214975 -0.588405 0.051400 -0.160585 0.590067 -1.605648 8C 2px -0.503607 -0.668943 -0.236506 -0.439485 -0.083805 -0.614653 8C 2py 1.051453 0.028486 0.510409 0.536582 0.539261 2.324311 8C 3pz 0.001939 0.292323 -0.137233 0.115968 -0.202497 -0.138251 8C 3px -0.357731 -0.272414 -0.294165 -0.507359 -0.180776 -0.542809 8C 3py -0.072282 0.100981 -0.128983 -0.027274 -0.316977 0.127841 8C 1dz2 -0.007983 0.004495 0.026872 0.007202 0.004055 0.004776 8C 1dxz 0.051886 -0.035368 0.044023 0.042534 0.070609 0.047070 8C 1dyz -0.025427 -0.034303 -0.028704 -0.051517 -0.033848 0.065393 8C 1dx2y2 0.004840 -0.041749 0.021562 -0.023000 0.033208 -0.001497 8C 1dxy 0.007096 -0.065849 0.028095 -0.020805 0.059763 -0.011746 8C 2dz2 0.009594 0.076297 -0.087425 0.016415 -0.081900 -0.107897 8C 2dxz 0.087463 -0.008804 0.055738 -0.009590 -0.071700 0.410842 8C 2dyz -0.305217 -0.071021 0.028518 0.015813 0.011062 -1.143990 8C 2dx2y2 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0.356650 0.010345 0.182689 3C 3px -0.012049 -0.081305 -0.181862 0.295928 0.100434 0.281542 3C 3py 0.430608 0.097284 0.064462 -0.011617 -0.066759 -0.063778 3C 1dz2 -0.005069 -0.007228 -0.003124 -0.004639 -0.008786 0.009235 3C 1dxz 0.029345 -0.025291 -0.012058 0.020996 0.025334 0.055239 3C 1dyz -0.046804 -0.047859 -0.019346 0.029184 0.003530 -0.018482 3C 1dx2y2 -0.010882 -0.015238 -0.027857 0.019655 -0.016514 -0.007282 3C 1dxy 0.024493 0.000491 -0.062394 0.033260 -0.049538 -0.048101 3C 2dz2 -0.028183 0.071660 0.164740 -0.048408 0.082735 0.084432 3C 2dxz -0.098373 -0.223508 -0.137717 0.204513 -0.008968 -0.240090 3C 2dyz 0.525706 0.802776 0.477002 -0.555788 -0.110621 0.082830 3C 2dx2y2 0.200756 0.288646 0.210687 -0.165186 -0.098375 -0.100564 3C 2dxy 0.185147 0.400937 0.348111 -0.265223 0.099493 0.301482 3C 1f0 0.022055 0.010473 -0.028219 0.023630 -0.016479 0.003113 3C 1f+1 0.005006 -0.005276 0.002686 0.019909 0.013516 0.014326 3C 1f-1 -0.006452 0.013969 0.004106 0.000818 -0.005842 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-0.052480 2C 1dx2y2 0.014971 0.038634 0.035257 -0.040071 -0.005150 -0.022842 2C 1dxy -0.004684 -0.010579 -0.006671 0.019328 0.002453 0.001668 2C 2dz2 0.083078 -0.175780 -0.035468 0.224772 -0.235766 0.388243 2C 2dxz -0.220572 0.173255 -0.011257 0.012993 -0.007296 0.260752 2C 2dyz 0.035681 0.056149 0.163305 0.222216 -0.358794 0.587067 2C 2dx2y2 -0.078497 -0.041572 -0.097533 0.040325 0.116699 -0.058490 2C 2dxy -0.109601 0.155417 0.071209 0.039017 -0.113334 0.226485 2C 1f0 0.016504 0.010840 0.016229 -0.016947 -0.003861 -0.012802 2C 1f+1 -0.008217 0.031118 0.011559 0.009967 -0.012975 0.017315 2C 1f-1 0.003980 -0.004268 0.000137 0.021464 -0.011872 0.025586 2C 1f+2 -0.001468 -0.013878 -0.004526 -0.062066 0.005129 -0.035124 2C 1f-2 0.000504 -0.001842 0.014950 0.012786 -0.018582 0.011879 2C 1f+3 0.011033 -0.011651 -0.009068 -0.026040 -0.025817 -0.002562 2C 1f-3 -0.003497 -0.007277 0.002137 -0.014189 0.005672 -0.020560 3C 1s -0.000393 -0.004565 -0.001136 0.001688 -0.002403 -0.005327 3C 2s -0.001501 -0.018249 -0.004389 0.010356 -0.012255 -0.026564 3C 3s 0.138477 0.203227 0.175441 -0.146370 0.116246 0.604205 3C 4s -0.814196 -0.538358 -0.967042 0.060815 0.052306 -2.382835 3C 5s -0.091046 0.601466 -0.647506 0.700258 0.589862 -1.358737 3C 1pz 0.005818 0.014930 0.067524 -0.032335 0.025376 0.066346 3C 1px 0.022923 0.000559 0.023635 -0.030461 0.024250 0.065221 3C 1py -0.033821 -0.061321 -0.022180 0.016853 -0.039164 -0.112396 3C 2pz -0.299455 -0.091739 -0.454929 0.215357 -0.088952 -0.789352 3C 2px -0.166827 -0.382951 -0.201612 0.173977 -0.322256 -0.519159 3C 2py 0.293242 0.191914 0.369174 -0.124206 0.319172 1.059056 3C 3pz -0.117521 -0.054771 -0.122811 -0.116587 0.073494 -0.352692 3C 3px -0.017443 -0.003145 -0.054363 0.183024 0.166339 -0.086733 3C 3py 0.122961 0.006661 0.201659 -0.162892 -0.109562 0.494523 3C 1dz2 0.008936 0.002547 -0.020412 -0.015403 -0.003073 0.004601 3C 1dxz 0.010924 0.043686 -0.003859 0.004182 -0.022137 0.026742 3C 1dyz -0.033512 0.027240 -0.010664 0.004463 0.019999 -0.033867 3C 1dx2y2 0.004873 0.028552 -0.009052 -0.019098 0.002966 0.004265 3C 1dxy 0.020985 -0.019176 -0.013418 -0.043789 0.001596 -0.010972 3C 2dz2 -0.007764 -0.001013 0.082439 0.049852 0.048332 0.058988 3C 2dxz -0.173848 -0.220496 -0.084350 -0.023287 0.003809 -0.289260 3C 2dyz 0.220741 0.074426 0.249861 -0.083559 0.015344 0.644950 3C 2dx2y2 0.001210 -0.132094 0.071011 -0.042253 0.021340 0.186103 3C 2dxy 0.107398 0.180665 0.230280 0.093486 0.112423 0.347404 3C 1f0 0.023727 0.005764 0.007747 -0.018070 0.000371 0.016129 3C 1f+1 0.000866 -0.015106 0.011667 -0.003396 -0.007976 -0.001440 3C 1f-1 -0.005892 -0.016927 0.010121 0.010999 0.002128 -0.008873 3C 1f+2 0.012998 -0.008633 -0.007678 0.009554 -0.021072 0.024544 3C 1f-2 0.019772 -0.006006 0.032395 0.017551 -0.026733 0.027905 3C 1f+3 0.007406 -0.012246 -0.018956 0.002169 -0.020207 -0.013957 3C 1f-3 0.002955 -0.007360 -0.008208 -0.022474 -0.027074 0.003062 4C 1s -0.002322 0.000037 0.000358 0.000107 0.003468 -0.001026 4C 2s -0.006967 0.002450 0.000326 -0.001236 0.012684 -0.003220 4C 3s 0.184335 0.059307 -0.134587 0.361588 -0.291083 0.327973 4C 4s -0.914403 -0.629595 0.897416 -2.431122 1.250893 -1.910651 4C 5s -0.119230 -0.053382 -0.359826 -1.091121 0.251091 -1.055129 4C 1pz -0.039085 0.044127 0.009330 -0.115896 0.023879 -0.045936 4C 1px 0.129238 -0.021553 0.020304 0.105813 0.096865 -0.212619 4C 1py 0.014613 -0.008989 -0.057419 -0.015711 0.049362 -0.097517 4C 2pz 0.680542 -1.030782 0.053963 0.428611 -0.340724 0.674430 4C 2px -2.630049 2.173849 0.414686 -0.948195 -1.317259 1.756846 4C 2py -0.597540 0.361705 0.769042 -0.017210 -0.683634 0.894973 4C 3pz 0.054837 -0.711016 -0.018632 -1.111708 0.012247 0.715289 4C 3px -0.532727 1.084612 0.509782 -0.152822 -1.072313 0.380591 4C 3py -0.186951 0.020459 0.276776 -0.760065 -0.324620 0.527358 4C 1dz2 -0.003336 0.005731 0.012164 0.028736 0.004601 -0.034930 4C 1dxz 0.012661 -0.032134 -0.004597 -0.010143 -0.007785 -0.002771 4C 1dyz -0.003081 -0.010974 -0.010919 -0.012997 -0.002850 -0.019646 4C 1dx2y2 0.011676 0.015484 0.000204 0.001842 -0.007032 0.009080 4C 1dxy -0.003120 -0.020079 -0.012087 -0.001039 0.012063 -0.002137 4C 2dz2 0.540651 -0.616249 -0.496202 0.122096 0.380012 -0.501570 4C 2dxz -1.074957 1.011137 -0.004008 -0.342058 -0.195767 0.451887 4C 2dyz -0.014003 0.106017 0.124131 -0.318379 0.287747 -0.581078 4C 2dx2y2 -0.100707 -0.041022 -0.086084 -0.161659 -0.102636 0.224055 4C 2dxy -0.870521 0.671171 0.159936 -0.374863 -0.136407 0.323003 4C 1f0 -0.000661 0.031983 0.043433 -0.012688 -0.001939 0.009606 4C 1f+1 0.013124 -0.001994 -0.003141 0.006685 -0.019530 0.007926 4C 1f-1 0.021154 -0.005920 0.000039 0.022432 -0.013330 0.032338 4C 1f+2 0.040136 -0.043471 0.031129 -0.027863 0.029552 -0.058179 4C 1f-2 -0.012571 0.010162 0.025835 0.013921 -0.025997 0.005966 4C 1f+3 0.030378 -0.045721 -0.034955 -0.013415 0.003204 0.004735 4C 1f-3 0.050756 -0.045385 -0.019024 0.034271 0.021777 0.001942 5C 1s 0.000548 0.002229 -0.000155 -0.005455 0.001476 0.003878 5C 2s 0.002351 0.007411 0.001460 -0.019598 0.006463 0.013803 5C 3s -0.027136 -0.144398 0.090339 0.525747 -0.012995 -0.594800 5C 4s 0.050405 0.647691 -0.722179 -2.502078 -0.162214 3.260456 5C 5s 0.193418 -0.134176 0.340699 -0.094115 -0.745291 1.268429 5C 1pz 0.026595 0.029723 0.002990 0.029095 -0.023339 0.194617 5C 1px 0.130577 0.033998 0.064556 0.061168 0.096561 -0.129672 5C 1py -0.008357 0.009639 -0.118058 -0.030081 0.030437 -0.116774 5C 2pz -0.326283 0.270663 0.035683 -0.200526 0.515898 -1.213174 5C 2px -1.064398 -2.114505 -1.493585 -0.832855 -2.250456 0.633712 5C 2py 0.251282 -0.431066 0.985707 0.242816 -0.228914 0.872486 5C 3pz -0.119916 0.187928 -0.053641 0.614690 0.349244 -0.427349 5C 3px 0.081175 -0.811812 -0.338195 0.229332 -1.300038 -0.199620 5C 3py 0.160519 -0.155267 0.225695 -0.659505 -0.227566 0.528943 5C 1dz2 0.007172 0.003052 -0.011946 0.023484 -0.002927 -0.017969 5C 1dxz 0.011132 0.014628 0.002170 0.012731 -0.018365 0.027059 5C 1dyz -0.016744 0.010261 -0.011006 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0.084680 0.108480 -0.143993 0.083949 2C 1px 0.035946 0.003573 0.032942 0.030448 -0.042743 -0.045230 2C 1py 0.085989 -0.027480 0.042188 0.069274 -0.052063 0.038383 2C 2pz -0.794191 0.170680 -0.430539 -0.910750 0.821093 -0.211329 2C 2px -0.556841 -0.156483 -0.175210 -0.203448 0.179752 0.042163 2C 2py -0.415267 0.151193 -0.285360 -0.612975 0.362205 -0.253455 2C 3pz -0.159509 0.142894 0.254052 0.300038 0.559820 -0.399963 2C 3px -0.349462 -0.000363 -0.149017 0.071404 0.093961 -0.165303 2C 3py -0.702124 0.048790 -0.053339 0.339438 0.486024 -0.215115 2C 1dz2 -0.025401 -0.015596 -0.013928 -0.034341 0.026364 -0.043807 2C 1dxz 0.010890 0.004679 -0.033751 -0.057658 0.003363 0.094946 2C 1dyz -0.042979 -0.002855 -0.027641 -0.062181 -0.016328 -0.000204 2C 1dx2y2 0.069308 -0.002894 0.000711 0.029470 0.023717 -0.043566 2C 1dxy -0.017938 -0.011809 -0.009091 -0.011266 -0.011766 0.028480 2C 2dz2 -0.175469 0.094483 -0.104480 -0.198653 0.169370 0.102365 2C 2dxz -0.164251 -0.048390 0.052400 -0.032443 0.019887 -0.286702 2C 2dyz -0.066142 0.097736 -0.095247 -0.120448 0.390590 -0.198705 2C 2dx2y2 -0.016794 -0.005202 0.080925 0.127648 -0.164187 0.129732 2C 2dxy -0.005069 0.027893 0.023997 0.085552 0.135038 -0.141854 2C 1f0 0.054901 0.008834 -0.004281 0.046564 0.021752 -0.030665 2C 1f+1 0.042308 0.009133 0.011077 0.054874 0.005917 -0.026393 2C 1f-1 0.028542 0.017406 0.012083 -0.011974 0.004170 -0.004975 2C 1f+2 -0.071552 -0.025622 -0.034272 -0.098011 0.010025 0.029756 2C 1f-2 0.024898 0.003494 -0.005976 -0.004154 0.018057 0.029241 2C 1f+3 0.018994 0.016398 -0.000379 -0.021808 -0.003064 0.036236 2C 1f-3 -0.053503 -0.006341 -0.020707 -0.059751 0.002438 -0.004551 3C 1s 0.011447 0.001045 -0.009555 0.002146 -0.004709 -0.008598 3C 2s 0.061868 0.003842 -0.044163 0.015191 -0.023527 -0.026688 3C 3s -0.731774 0.027058 0.604414 -0.113524 0.527970 0.366636 3C 4s 0.298329 -0.399235 -1.044702 -0.552452 -1.904754 -1.649742 3C 5s 2.201766 0.297089 0.778056 -0.522963 -1.830846 -0.475016 3C 1pz -0.119348 -0.017533 0.108111 -0.001399 0.122105 0.109952 3C 1px -0.052361 0.023881 0.080735 0.015049 0.099160 0.006259 3C 1py 0.118021 -0.049853 -0.098636 0.005258 -0.097141 -0.103939 3C 2pz 0.768060 -0.109344 -0.755267 0.094595 -0.964660 -0.574713 3C 2px 0.509094 -0.261771 -0.567546 -0.023829 -0.589987 -0.346512 3C 2py -0.733278 0.340362 0.834044 -0.121252 0.928471 0.563592 3C 3pz 0.074503 -0.049136 0.145534 -0.024350 -0.366132 -0.216017 3C 3px 0.779032 0.088798 -0.048612 -0.215992 -0.249989 -0.203683 3C 3py -0.368093 0.014783 -0.043383 0.217591 0.571057 0.362482 3C 1dz2 0.026608 0.028635 -0.010500 0.019745 -0.008306 -0.011202 3C 1dxz 0.011227 0.019043 -0.028201 0.002213 -0.009635 0.075892 3C 1dyz -0.015718 -0.028168 0.011749 -0.031513 -0.053186 0.047428 3C 1dx2y2 -0.043886 -0.000160 -0.001190 -0.011248 -0.024290 0.014306 3C 1dxy -0.054698 0.016854 0.037570 -0.018826 0.008817 -0.079333 3C 2dz2 0.049989 0.017081 -0.023718 0.016400 0.056328 0.033436 3C 2dxz 0.170384 -0.200389 -0.161277 0.059633 -0.224844 -0.394776 3C 2dyz -0.132992 0.169038 0.262479 0.170070 0.647011 0.190216 3C 2dx2y2 -0.021672 0.026379 0.190695 -0.028527 0.203397 0.025378 3C 2dxy -0.114986 0.124178 0.164493 0.013494 0.342752 0.431534 3C 1f0 -0.025204 0.020029 0.014629 -0.027670 0.013791 -0.032274 3C 1f+1 0.010111 -0.005247 -0.002632 0.004961 0.013888 -0.003484 3C 1f-1 0.002339 -0.018756 0.017352 0.001888 0.007470 -0.007472 3C 1f+2 0.061606 0.013516 -0.028708 0.021375 -0.012213 0.014940 3C 1f-2 0.108784 0.001107 -0.045869 0.057370 0.015568 0.023714 3C 1f+3 0.025601 0.011747 -0.027722 0.009123 -0.008258 -0.016800 3C 1f-3 0.003250 0.009973 0.002175 -0.002244 -0.005662 0.040455 4C 1s 0.006421 -0.005059 0.005142 0.011336 -0.004696 0.008895 4C 2s 0.022179 -0.017280 0.018729 0.042884 -0.016128 0.028256 4C 3s -0.745706 0.295606 -0.371763 0.114592 0.544278 -0.265633 4C 4s 3.398233 -1.237041 1.525192 -2.504773 -2.718672 0.473305 4C 5s -0.525615 -0.607768 -0.653690 -2.649226 -0.885889 0.585623 4C 1pz -0.193077 -0.118741 -0.053219 0.063662 -0.018398 -0.071352 4C 1px 0.105233 0.120308 -0.044631 -0.007620 0.149272 0.071236 4C 1py -0.042092 0.053377 0.005352 -0.000037 -0.044896 -0.026557 4C 2pz 1.064764 0.731915 0.156946 -1.380167 0.199152 -0.154923 4C 2px -1.077307 -1.008550 0.344228 -0.367501 -0.564260 -0.340306 4C 2py 0.107332 -0.491978 -0.203459 -0.879214 0.341094 -0.227528 4C 3pz -3.579176 0.023077 -0.330609 -0.268637 1.687500 -0.874851 4C 3px -0.899376 -0.169544 0.068066 -0.453900 0.332080 -0.333684 4C 3py -2.382188 -0.122143 0.022129 -0.744922 1.057114 -0.581231 4C 1dz2 -0.013338 0.011440 -0.009603 -0.043487 0.006119 -0.020440 4C 1dxz 0.000680 -0.006320 -0.009311 -0.029379 -0.022528 0.005626 4C 1dyz -0.001230 -0.006426 -0.025221 -0.022932 0.002298 0.008796 4C 1dx2y2 0.019967 -0.005685 0.023193 0.019319 -0.013424 -0.007621 4C 1dxy -0.025236 -0.006067 -0.005285 0.010982 -0.008874 0.017362 4C 2dz2 0.093080 0.344748 0.096111 0.204064 -0.267213 0.369865 4C 2dxz -0.648410 -0.274174 0.186973 0.378590 -0.164776 -0.230153 4C 2dyz 0.155639 -0.213562 -0.017155 -0.007213 -0.204650 0.023412 4C 2dx2y2 0.256484 0.090556 0.191479 -0.507986 -0.177895 -0.099942 4C 2dxy -0.213387 -0.375610 0.172118 -0.215946 -0.224979 -0.230697 4C 1f0 -0.000591 -0.034903 -0.023908 0.023612 0.059934 -0.036326 4C 1f+1 -0.036031 0.009852 -0.013600 0.043089 0.049671 0.016032 4C 1f-1 -0.051820 0.016114 -0.020248 0.038869 0.038115 -0.032307 4C 1f+2 0.064202 -0.023630 -0.021911 -0.051669 -0.007356 0.014944 4C 1f-2 -0.006073 -0.024712 -0.033346 0.000500 0.024867 0.004887 4C 1f+3 0.012336 0.008830 0.017619 -0.011883 -0.035536 0.018319 4C 1f-3 -0.018121 -0.001073 -0.019031 0.045176 -0.005846 0.017477 5C 1s -0.007934 0.001864 0.014948 -0.003945 0.001868 0.008749 5C 2s -0.026954 0.005665 0.052345 -0.014880 0.006209 0.028502 5C 3s 0.651296 0.016640 -0.390558 -0.435308 -0.455083 -0.497655 5C 4s -2.705525 -0.339711 0.280010 3.286286 2.489834 1.983147 5C 5s 0.724560 -0.417131 -1.446983 1.822328 0.699888 0.626579 5C 1pz 0.113751 -0.051913 -0.035787 -0.052150 -0.075817 -0.033927 5C 1px -0.088153 0.332291 0.023153 0.041321 0.219159 0.071194 5C 1py -0.081601 0.109911 -0.006430 -0.006107 -0.064868 0.013605 5C 2pz -0.604813 -0.036011 -0.383005 0.646526 0.141500 -0.092651 5C 2px 1.242917 -2.129078 -0.793030 0.269877 -1.597231 -0.821536 5C 2py 0.467908 -0.144431 0.962315 -0.580124 0.767779 0.430555 5C 3pz 2.484648 0.216790 -0.389038 -0.106064 -0.858543 -0.418477 5C 3px 1.577157 -0.312972 -0.233666 0.210246 -0.918122 -0.653353 5C 3py -3.277093 -0.221860 0.465975 -0.506459 1.228405 0.506266 5C 1dz2 0.002872 0.002464 -0.011259 0.026049 0.014032 -0.011989 5C 1dxz -0.004458 -0.004401 -0.016450 0.011157 0.007764 0.007342 5C 1dyz 0.003103 -0.020901 0.008879 -0.015992 -0.035230 0.004640 5C 1dx2y2 -0.004523 -0.032954 0.019847 -0.004998 -0.025705 0.013374 5C 1dxy -0.014678 0.020352 0.015150 -0.003346 -0.006145 -0.028421 5C 2dz2 -0.038727 0.155189 0.248111 -0.275143 0.229903 0.152558 5C 2dxz 0.399373 -0.294842 0.266256 -0.163313 0.085943 -0.093464 5C 2dyz 0.377931 -0.291888 -0.190068 -0.291665 -0.735575 -0.498070 5C 2dx2y2 0.253685 -0.644786 -0.300292 0.397595 -0.270693 -0.431555 5C 2dxy -0.502209 0.304295 -0.009195 0.036243 0.101098 0.283739 5C 1f0 -0.012777 0.020984 0.012784 0.008602 0.002133 0.003341 5C 1f+1 0.020014 0.019922 0.009659 -0.028719 -0.018406 0.002839 5C 1f-1 0.007033 -0.044736 0.027999 0.016112 0.049898 0.034530 5C 1f+2 -0.028161 0.026870 -0.014952 0.006997 -0.006207 0.052584 5C 1f-2 -0.051224 -0.024603 0.011000 0.048066 0.054810 0.047522 5C 1f+3 0.019571 -0.026953 0.019819 -0.045658 -0.032045 0.010197 5C 1f-3 -0.018792 -0.006481 -0.029213 0.044070 0.013432 0.027381 6C 1s -0.007941 0.001761 -0.014960 0.003938 0.001848 -0.008759 6C 2s -0.026981 0.005301 -0.052382 0.014858 0.006145 -0.028538 6C 3s 0.651890 0.019548 0.391312 0.435038 -0.454642 0.497997 6C 4s -2.708297 -0.342464 -0.283148 -3.283800 2.489538 -1.984007 6C 5s 0.725136 -0.409581 1.447480 -1.820539 0.703012 -0.626538 6C 1pz -0.113774 0.051654 -0.036131 -0.052013 0.075789 -0.033881 6C 1px 0.088148 -0.332131 0.025477 0.041372 -0.219241 0.071112 6C 1py 0.081691 -0.110116 -0.005958 -0.006162 0.064964 0.013590 6C 2pz 0.605290 0.033225 -0.383737 0.645146 -0.141901 -0.093050 6C 2px -1.244512 2.123565 -0.807669 0.269009 1.597960 -0.821712 6C 2py -0.468674 0.152492 0.963600 -0.578930 -0.767595 0.430911 6C 3pz -2.484292 -0.220226 -0.388923 -0.105611 0.858473 -0.419159 6C 3px -1.578149 0.311406 -0.236935 0.210279 0.918558 -0.653587 6C 3py 3.276655 0.225842 0.466162 -0.507063 -1.228435 0.507151 6C 1dz2 0.002862 0.002567 0.011273 -0.026031 0.014048 0.012004 6C 1dxz -0.004449 -0.004293 0.016458 -0.011167 0.007786 -0.007310 6C 1dyz 0.003077 -0.020940 -0.008702 0.016004 -0.035252 -0.004650 6C 1dx2y2 -0.004555 -0.033105 -0.019565 0.004994 -0.025698 -0.013400 6C 1dxy -0.014655 0.020253 -0.015261 0.003349 -0.006163 0.028444 6C 2dz2 -0.038894 0.153286 -0.249518 0.275024 0.230022 -0.152650 6C 2dxz 0.399898 -0.297078 -0.265091 0.163207 0.085619 0.093632 6C 2dyz 0.378379 -0.290036 0.193190 0.291610 -0.736020 0.498250 6C 2dx2y2 0.254108 -0.643003 0.304314 -0.397000 -0.270829 0.431910 6C 2dxy -0.502657 0.304572 0.007873 -0.036221 0.101338 -0.283969 6C 1f0 0.012777 -0.020891 0.012942 0.008613 -0.002108 0.003338 6C 1f+1 -0.020002 -0.019866 0.009757 -0.028677 0.018405 0.002878 6C 1f-1 -0.007067 0.045031 0.027792 0.016061 -0.049920 0.034524 6C 1f+2 0.028212 -0.026996 -0.014809 0.007026 0.006174 0.052643 6C 1f-2 0.051284 0.024734 0.010945 0.048026 -0.054847 0.047529 6C 1f+3 -0.019572 0.027089 0.019563 -0.045626 0.032041 0.010214 6C 1f-3 0.018811 0.006314 -0.029206 0.044038 -0.013487 0.027378 7C 1s 0.006420 -0.005101 -0.005100 -0.011318 -0.004699 -0.008882 7C 2s 0.022170 -0.017429 -0.018586 -0.042824 -0.016141 -0.028219 7C 3s -0.745878 0.298499 0.368689 -0.115315 0.544849 0.265796 7C 4s 3.399742 -1.248862 -1.511216 2.506881 -2.721550 -0.476082 7C 5s -0.525340 -0.601624 0.660705 2.649272 -0.886323 -0.586707 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0.000287 3C 1f+1 0.001301 -0.014415 -0.006856 -0.017495 -0.020298 -0.001584 3C 1f-1 0.018490 0.028584 -0.042497 -0.008579 0.000273 0.015243 3C 1f+2 -0.015623 -0.006450 0.052522 0.041410 0.039457 0.011249 3C 1f-2 -0.035169 -0.006275 0.106614 0.065608 0.052774 0.037633 3C 1f+3 -0.001903 -0.027523 0.002457 0.016229 -0.019961 -0.019615 3C 1f-3 -0.051548 -0.023047 0.081746 0.030165 0.039337 0.013617 4C 1s 0.006247 0.006665 0.000968 -0.010193 -0.013399 0.002896 4C 2s 0.017767 0.029374 0.001108 -0.031199 -0.043084 0.007464 4C 3s 0.049488 -0.737460 -0.527663 0.516359 0.422708 -0.108702 4C 4s -1.058668 3.634659 3.199647 -1.726276 -0.651834 0.244887 4C 5s -0.693363 1.153801 1.566927 -2.938261 0.174980 2.577353 4C 1pz 0.032169 -0.000644 -0.024286 0.137566 0.143375 -0.196747 4C 1px -0.194152 0.009181 -0.026520 0.026046 -0.074816 0.067632 4C 1py -0.069525 0.049738 -0.071312 0.078074 -0.000442 -0.065047 4C 2pz -0.170294 0.301965 0.487832 0.374477 0.549893 0.476688 4C 2px 0.333717 0.151024 0.375203 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-0.057197 4C 1f+1 0.033696 -0.023514 -0.039636 0.010419 -0.001066 0.007986 4C 1f-1 0.015661 -0.011175 -0.045771 0.095529 0.058548 -0.073321 4C 1f+2 0.034531 0.000553 0.049097 -0.045495 0.026663 0.031176 4C 1f-2 0.006087 -0.004104 -0.018816 0.028851 0.024692 -0.006735 4C 1f+3 0.022451 -0.007616 -0.010713 0.018054 0.018475 0.022494 4C 1f-3 0.047743 -0.016948 -0.027492 -0.002211 -0.000387 0.019587 5C 1s -0.008091 0.007427 0.011470 0.006695 0.023710 0.008610 5C 2s -0.026031 0.032653 0.034728 0.021797 0.078662 0.030477 5C 3s 0.196893 -0.759043 -1.022207 -0.039606 -0.855227 -0.216081 5C 4s -0.240012 3.628630 4.931101 -0.660379 2.093494 0.165135 5C 5s -0.095601 0.844678 2.828209 1.358869 -0.223354 -0.633036 5C 1pz -0.017528 0.002194 -0.053632 -0.049167 -0.047921 0.040025 5C 1px 0.053530 0.080610 0.015080 -0.022292 0.050584 0.002059 5C 1py 0.018533 -0.085939 0.105093 0.071455 0.055335 -0.058274 5C 2pz 0.226414 0.032247 0.088749 -0.720583 -0.876820 -0.316485 5C 2px 0.491353 -0.105417 -0.466462 -0.083681 -0.952261 -0.968206 5C 2py -0.383749 0.164038 -0.126000 0.707897 1.176283 0.582218 5C 3pz 0.580646 0.406467 -0.259521 -1.005305 -1.958641 0.425899 5C 3px 0.336144 0.270412 -0.492678 -0.492658 -1.405479 -0.027285 5C 3py -0.767034 -0.673199 0.605205 1.166279 2.663341 -0.515064 5C 1dz2 -0.001642 0.004437 -0.025298 0.003636 -0.025502 0.014221 5C 1dxz 0.003802 -0.046025 0.026965 0.002463 0.009841 0.004717 5C 1dyz 0.004270 0.027947 -0.028526 -0.023809 -0.023628 0.023221 5C 1dx2y2 -0.018474 0.058362 -0.041146 0.010966 0.002436 0.050423 5C 1dxy 0.029591 0.047950 -0.041163 -0.012350 -0.004878 0.005024 5C 2dz2 -0.030486 -0.210203 -0.029484 0.361347 0.528519 0.034320 5C 2dxz 0.035270 0.056323 -0.251048 0.131967 0.128360 0.003001 5C 2dyz 0.210126 -0.369538 -0.685772 -0.133415 -0.570911 -0.197348 5C 2dx2y2 0.485498 0.206895 0.094408 -0.341984 -0.558047 -0.425957 5C 2dxy -0.319977 -0.233159 0.122875 -0.245183 -0.146424 0.248867 5C 1f0 0.009315 0.001910 0.035482 0.035187 0.033714 -0.012279 5C 1f+1 -0.034988 -0.034295 -0.013162 0.029770 0.015895 0.018089 5C 1f-1 -0.005097 0.014127 0.019215 0.020572 0.028055 0.010908 5C 1f+2 -0.044148 -0.021057 0.078995 0.047468 0.059541 -0.002438 5C 1f-2 -0.020678 0.008689 0.091203 0.008751 0.040336 0.025382 5C 1f+3 -0.022005 -0.027356 -0.064525 -0.003583 -0.006069 0.027443 5C 1f-3 -0.004926 -0.005911 0.033373 -0.006453 -0.009153 0.001304 6C 1s -0.008079 0.007381 -0.011494 -0.006628 0.023741 0.008604 6C 2s -0.025996 0.032511 -0.034839 -0.021579 0.078765 0.030461 6C 3s 0.195841 -0.754886 1.025097 0.037160 -0.855516 -0.216369 6C 4s -0.234881 3.608545 -4.945512 0.666414 2.090865 0.167734 6C 5s -0.092258 0.833236 -2.832607 -1.359503 -0.217924 -0.635330 6C 1pz 0.017625 -0.002445 -0.053645 -0.048913 0.048047 -0.040051 6C 1px -0.053597 -0.080547 0.015386 -0.022498 -0.050410 -0.002254 6C 1py -0.018598 0.086344 0.104761 0.071195 -0.055637 0.058383 6C 2pz -0.226367 -0.031788 0.089248 -0.717992 0.880163 0.315103 6C 2px -0.491502 0.103604 -0.466724 -0.081829 0.952056 0.969261 6C 2py 0.383468 -0.164541 -0.125704 0.704498 -1.179475 -0.581173 6C 3pz -0.579716 -0.407560 -0.257809 -0.997607 1.962839 -0.427786 6C 3px -0.335618 -0.272328 -0.491437 -0.487725 1.407545 0.026712 6C 3py 0.766117 0.675630 0.602287 1.155995 -2.668550 0.517178 6C 1dz2 -0.001652 0.004527 0.025259 -0.003721 -0.025520 0.014211 6C 1dxz 0.003838 -0.046130 -0.026797 -0.002421 0.009857 0.004699 6C 1dyz 0.004244 0.028060 0.028429 0.023674 -0.023724 0.023265 6C 1dx2y2 -0.018483 0.058507 0.040920 -0.011035 0.002455 0.050413 6C 1dxy 0.029539 0.048120 0.040987 0.012325 -0.004928 0.005038 6C 2dz2 -0.030724 -0.210086 0.030538 -0.359730 0.529928 0.033999 6C 2dxz 0.035233 0.057342 0.250764 -0.131432 0.129147 0.002568 6C 2dyz 0.209395 -0.366709 0.687288 0.131865 -0.571379 -0.197567 6C 2dx2y2 0.485392 0.206613 -0.095119 0.340671 -0.559224 -0.425715 6C 2dxy -0.319800 -0.233667 -0.122065 0.244367 -0.147719 0.249537 6C 1f0 -0.009346 -0.001777 0.035485 0.035049 -0.033861 0.012337 6C 1f+1 0.035002 0.034237 -0.013300 0.029749 -0.016007 -0.018045 6C 1f-1 0.005037 -0.014034 0.019275 0.020479 -0.028137 -0.010903 6C 1f+2 0.044049 0.021381 0.078914 0.047281 -0.059710 0.002492 6C 1f-2 0.020580 -0.008319 0.091250 0.008651 -0.040380 -0.025388 6C 1f+3 0.022053 0.027112 -0.064632 -0.003536 0.006104 -0.027466 6C 1f-3 0.004862 0.006054 0.033370 -0.006415 0.009198 -0.001340 7C 1s 0.006257 0.006659 -0.001002 0.010133 -0.013430 0.002916 7C 2s 0.017800 0.029363 -0.001248 0.031004 -0.043182 0.007526 7C 3s 0.049249 -0.735447 0.530925 -0.514241 0.424120 -0.109766 7C 4s -1.058420 3.622554 -3.215026 1.722018 -0.656099 0.248738 7C 5s -0.692973 1.148352 -1.570966 2.935285 0.167261 2.581393 7C 1pz -0.032115 0.000516 -0.024371 0.136832 -0.143736 0.196966 7C 1px 0.194018 -0.009252 -0.026361 0.026483 0.074644 -0.067515 7C 1py 0.069568 -0.050009 -0.071086 0.078037 0.000257 0.065202 7C 2pz 0.170230 -0.299799 0.488619 0.372640 -0.551515 -0.476499 7C 2px -0.332423 -0.149474 0.375811 -0.292024 0.145933 0.482482 7C 2py -0.113078 -0.069784 0.521364 -0.024563 -0.432210 -0.135776 7C 3pz 0.668751 0.016243 0.023500 1.840596 -2.667121 2.647635 7C 3px -0.009886 -0.069821 0.062480 0.337159 -0.451054 0.546253 7C 3py 0.357931 -0.070377 -0.194838 1.063280 -1.677743 1.556445 7C 1dz2 -0.012267 -0.024364 0.022806 0.007411 -0.034092 0.002702 7C 1dxz 0.031150 -0.040915 -0.001904 0.008612 0.008795 0.012898 7C 1dyz 0.016663 -0.061189 -0.029563 0.039056 -0.031036 -0.009215 7C 1dx2y2 -0.012219 0.051031 0.035127 -0.014441 -0.010996 0.021830 7C 1dxy 0.028490 0.014525 0.008480 0.010585 0.000579 -0.002925 7C 2dz2 0.054005 0.027341 0.116387 0.131030 -0.152153 0.265725 7C 2dxz -0.183757 -0.011982 0.091716 0.046147 -0.308096 -0.299673 7C 2dyz -0.112326 0.331520 -0.092023 0.058359 -0.165093 -0.086728 7C 2dx2y2 -0.112646 0.194246 -0.401871 0.036501 0.154592 -0.106281 7C 2dxy -0.325610 0.238175 -0.366837 0.312996 -0.113114 -0.196876 7C 1f0 0.010752 0.019564 -0.012122 0.024659 -0.013748 0.057238 7C 1f+1 -0.033716 0.023381 -0.039740 0.010423 0.001055 -0.007974 7C 1f-1 -0.015645 0.011021 -0.045850 0.095194 -0.058805 0.073456 7C 1f+2 -0.034557 -0.000389 0.049071 -0.045521 -0.026561 -0.031273 7C 1f-2 -0.006115 0.004046 -0.018848 0.028754 -0.024786 0.006790 7C 1f+3 -0.022480 0.007583 -0.010753 0.018020 -0.018517 -0.022482 7C 1f-3 -0.047778 0.016842 -0.027587 -0.002163 0.000386 -0.019581 8C 1s 0.004124 -0.000307 0.001583 0.006124 -0.009784 -0.002359 8C 2s 0.009439 -0.010072 -0.008038 0.005494 -0.028380 -0.005491 8C 3s -0.131161 0.315611 -0.060559 -0.067572 0.538583 0.140105 8C 4s 0.987913 -0.746254 2.261845 1.589038 -3.132008 -0.925528 8C 5s 0.760603 0.216094 2.078215 2.113339 -2.241271 0.850560 8C 1pz 0.046269 -0.041622 0.049538 0.036595 -0.088358 -0.057552 8C 1px -0.025158 -0.064673 0.072038 0.029756 -0.080777 -0.012407 8C 1py -0.039092 0.036483 -0.096902 -0.121682 0.155512 0.014264 8C 2pz -0.280473 0.606043 -0.167846 -0.003793 0.570326 0.401119 8C 2px -0.141560 0.329638 -0.870957 -0.276118 0.890877 0.257461 8C 2py 0.055341 -0.622447 0.428991 0.520793 -1.194624 -0.141360 8C 3pz -0.257264 -0.214301 -0.526759 -0.676435 0.875045 -0.075533 8C 3px -0.072266 0.035878 -0.274592 -0.121987 0.232695 -0.160745 8C 3py 0.358257 0.211376 0.665906 0.541775 -0.937519 -0.045572 8C 1dz2 0.004339 -0.016522 -0.025957 -0.017683 0.003398 -0.015237 8C 1dxz -0.088092 -0.076127 -0.091044 -0.053362 0.049293 0.023879 8C 1dyz -0.031621 -0.022880 0.007132 -0.035773 0.028210 0.022189 8C 1dx2y2 -0.023664 0.019969 0.052418 0.043741 -0.044779 -0.001588 8C 1dxy 0.047094 0.080539 0.095965 0.114267 -0.107703 -0.003088 8C 2dz2 0.025253 -0.005646 -0.148225 -0.120027 0.178881 -0.000604 8C 2dxz 0.377631 0.098201 0.373584 0.227247 -0.407848 -0.206968 8C 2dyz -0.021251 0.347994 -0.402890 -0.090586 0.402983 0.104323 8C 2dx2y2 0.092530 0.071755 -0.172767 -0.196924 0.349473 -0.012866 8C 2dxy -0.215584 -0.044206 -0.453732 -0.446145 0.675675 0.151143 8C 1f0 -0.001367 -0.044001 -0.073378 -0.087997 0.073828 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0.022719 -0.019333 -0.066082 2C 1dxz 0.007208 -0.005870 0.080222 0.065814 -0.007788 -0.031353 2C 1dyz 0.017362 -0.026241 0.010074 0.035212 -0.020372 -0.032447 2C 1dx2y2 -0.026840 0.030823 0.062199 -0.030862 0.015572 -0.010631 2C 1dxy -0.023987 -0.015287 -0.040664 -0.026956 0.016881 0.041414 2C 2dz2 0.049224 -0.080204 -0.031609 -0.120939 -0.238765 0.224058 2C 2dxz -0.052278 -0.060328 -0.282074 -0.354643 -0.163808 0.217682 2C 2dyz 0.160007 -0.094744 0.102951 -0.307025 -0.293032 0.433143 2C 2dx2y2 -0.018275 0.039533 -0.225369 0.172139 0.110562 -0.086695 2C 2dxy 0.038312 -0.006204 0.079859 -0.050808 -0.060225 0.006214 2C 1f0 -0.049046 0.020397 0.028890 -0.040026 0.000142 -0.006741 2C 1f+1 -0.022389 -0.000489 0.007937 -0.050231 0.033313 0.042506 2C 1f-1 0.005033 -0.021264 0.016775 0.022601 -0.055501 0.012804 2C 1f+2 0.022138 -0.015255 0.040365 0.082725 -0.043192 -0.119289 2C 1f-2 -0.005866 -0.012143 0.028718 0.033609 -0.010771 -0.016800 2C 1f+3 0.015373 -0.003902 0.063910 0.036200 -0.015497 -0.026363 2C 1f-3 0.020438 -0.031105 -0.013575 0.030178 -0.043238 -0.039830 3C 1s -0.001915 -0.001043 0.001609 -0.003853 0.002015 -0.000542 3C 2s 0.015800 0.006500 0.000279 -0.002847 0.020482 -0.004949 3C 3s -0.197414 -0.152360 0.009579 0.059966 -0.208243 -0.075723 3C 4s -0.950264 0.095261 0.367276 -1.151631 -0.746155 1.036953 3C 5s -4.561986 -2.687455 1.837684 -1.987100 -3.944153 0.369952 3C 1pz 0.089770 0.025921 -0.081405 0.004876 0.008644 0.035642 3C 1px 0.029168 -0.052968 -0.047103 0.059332 0.020879 -0.002394 3C 1py -0.042790 -0.057414 -0.017311 -0.076558 -0.005962 0.055493 3C 2pz -0.199505 0.168628 0.409224 0.023127 -0.087201 0.014977 3C 2px 0.090489 0.357234 0.361216 -0.327157 -0.159154 0.210654 3C 2py -0.311143 -0.014095 0.296611 0.466034 0.019632 -0.681193 3C 3pz -0.767324 -0.283512 0.136538 -0.680589 -0.682316 0.211728 3C 3px -0.374770 -0.338206 -0.192343 0.183544 -0.051150 0.033703 3C 3py 0.876632 0.274464 -0.677192 0.516533 0.890562 -0.115618 3C 1dz2 -0.022821 -0.014523 -0.017469 0.026331 0.038085 -0.016219 3C 1dxz 0.031871 0.029255 -0.073851 0.005921 0.049825 -0.029010 3C 1dyz 0.014945 0.040786 0.012931 0.014198 -0.011453 -0.018624 3C 1dx2y2 -0.049599 0.037770 0.015995 -0.046057 -0.047000 -0.020405 3C 1dxy -0.082302 -0.067644 -0.015599 -0.056743 -0.015615 0.032034 3C 2dz2 -0.001992 0.127395 0.158804 0.080385 -0.038453 -0.154547 3C 2dxz -0.118827 0.026462 0.340535 -0.061966 -0.143361 0.221768 3C 2dyz -0.015255 -0.193203 -0.106634 0.073408 0.173300 0.013618 3C 2dx2y2 -0.019072 -0.137235 0.032891 0.218589 0.130589 -0.100036 3C 2dxy 0.220151 0.158145 0.015009 0.276804 0.058722 -0.264742 3C 1f0 -0.094249 -0.034570 0.008937 -0.051505 -0.026804 -0.008036 3C 1f+1 0.015248 0.000271 -0.024686 -0.005252 0.012369 0.010162 3C 1f-1 0.014142 -0.018996 0.017195 0.005396 -0.032250 -0.002955 3C 1f+2 0.048158 0.012796 -0.010462 0.027979 0.014980 -0.055693 3C 1f-2 0.101285 0.026666 -0.029142 0.041741 0.076282 -0.016365 3C 1f+3 0.041810 0.021503 0.000545 0.011020 0.015736 -0.007374 3C 1f-3 0.027311 -0.000320 -0.047088 -0.004392 0.020562 -0.042520 4C 1s 0.000846 0.008877 0.000462 0.012265 0.015663 -0.016065 4C 2s 0.003352 0.032504 0.001573 0.039949 0.056281 -0.053465 4C 3s 0.217060 -0.129718 -0.195764 -0.059485 -0.240593 0.591587 4C 4s -1.456659 -0.396193 1.165765 -1.632915 -0.949415 -1.205395 4C 5s -0.793294 -1.973998 0.267544 1.292983 -2.711902 -1.419444 4C 1pz 0.014994 0.095445 -0.079085 -0.106783 0.089721 0.049597 4C 1px -0.120426 -0.026236 -0.042033 0.000126 0.091492 0.035350 4C 1py -0.005086 0.030484 -0.028174 -0.085546 0.084485 0.092562 4C 2pz -0.394702 -0.728393 0.501209 -1.172217 -1.640412 1.046836 4C 2px 0.856614 -0.801888 0.410058 0.109603 -0.298425 -0.461050 4C 2py -0.002538 -0.708722 0.247930 -0.542453 -1.084655 0.221290 4C 3pz 0.963595 1.198931 0.347655 -2.330476 0.597925 1.911018 4C 3px 0.390479 -0.211969 -0.023613 -0.473538 0.044863 0.128939 4C 3py 0.795578 0.560255 0.161167 -1.264097 0.242512 1.202202 4C 1dz2 0.033085 -0.044642 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1f+3 -0.041796 -0.021484 0.000644 0.010727 -0.016003 0.007388 8C 1f-3 -0.027369 0.000269 -0.047049 -0.004957 -0.020493 0.042481 9C 1s 0.000116 -0.004115 0.002170 0.006882 -0.001009 0.002340 9C 2s 0.009350 -0.020641 0.003615 0.010178 -0.017489 -0.006921 9C 3s -0.153246 0.298359 0.016318 -0.155370 0.419257 -0.080333 9C 4s -0.070499 -0.567166 -0.008874 1.354581 -1.122244 1.925566 9C 5s 1.473585 2.920107 -0.699985 3.811184 1.988122 3.644438 9C 1pz 0.012104 -0.040981 0.029536 0.140854 -0.033782 0.080414 9C 1px -0.001200 -0.017860 0.007832 0.055267 -0.009170 0.058398 9C 1py 0.063505 -0.025061 -0.023085 0.102832 -0.027416 0.121543 9C 2pz -0.130764 0.376759 -0.016024 -0.515535 0.998097 -0.641517 9C 2px -0.019669 0.250752 -0.277387 -0.294787 0.120789 -0.240173 9C 2py -0.586326 0.281192 0.366316 -0.330054 0.602423 -0.694184 9C 3pz -0.216420 -0.584693 0.239327 -1.065909 -0.164326 -1.094331 9C 3px -0.149568 -0.137916 0.149510 0.338738 -0.160073 0.219322 9C 3py -0.133017 -0.240758 -0.237230 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0.016952 9C 1f+3 -0.015246 0.004003 0.063848 0.036521 0.014712 0.026522 9C 1f-3 -0.020372 0.031074 -0.013712 0.031119 0.042494 0.039878 10H 1s -0.065641 0.037149 -0.086985 -0.157865 0.078800 0.079062 10H 2s 0.212354 -0.123872 0.188318 0.412037 -0.500809 -0.540519 10H 3s -0.329727 -0.272663 -0.182267 -0.354522 -0.384926 0.256111 10H 1pz 0.091249 -0.019354 0.127866 0.129468 -0.089053 -0.104938 10H 1px -0.011193 0.019047 0.022687 -0.043703 0.085098 0.052109 10H 1py -0.085119 0.019031 -0.084008 0.020157 0.000830 -0.052318 11H 1s -0.008252 0.069265 0.169606 -0.011670 0.052269 0.036247 11H 2s 0.161524 -0.342717 -0.293125 0.237071 -0.238955 -0.467626 11H 3s -0.029508 -0.133726 0.423671 0.603898 -0.232433 -0.455481 11H 1pz -0.011834 -0.039371 -0.159835 -0.177863 -0.075341 0.116215 11H 1px 0.017604 -0.039494 -0.028201 0.113949 -0.035897 -0.143563 11H 1py -0.131873 0.050264 -0.097902 -0.083083 -0.029563 -0.041997 12H 1s 0.003563 0.010858 -0.084926 -0.046941 0.041572 0.130564 12H 2s 0.526172 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0.010245 -0.159991 2C 2dxy 0.000630 0.075923 0.055123 -0.056804 -0.050322 0.129063 2C 1f0 0.023340 0.033080 0.053564 0.039830 0.011937 0.038549 2C 1f+1 -0.011778 0.022485 0.020320 0.037612 0.034451 -0.022974 2C 1f-1 -0.002235 -0.037790 -0.011604 -0.045057 -0.019062 0.041779 2C 1f+2 0.044312 -0.004484 0.023157 -0.143020 -0.029493 0.037353 2C 1f-2 -0.002342 -0.020176 -0.015223 0.010282 0.009311 -0.026037 2C 1f+3 0.013928 -0.005552 -0.006124 0.005800 -0.015591 -0.001827 2C 1f-3 0.007848 -0.017017 0.009810 -0.131522 -0.031094 0.035941 3C 1s -0.006344 0.000689 -0.002102 0.002661 0.000622 0.004906 3C 2s 0.008609 -0.028251 0.009660 0.004687 0.012730 0.008173 3C 3s -0.353123 0.378008 -0.249816 -0.026587 -0.177876 0.010526 3C 4s 0.302057 0.694049 0.245268 0.132824 -0.068275 0.104844 3C 5s -3.950642 5.343925 -2.611485 0.519152 -0.707776 0.354635 3C 1pz 0.105829 -0.029608 0.032789 -0.031195 -0.000892 0.000896 3C 1px 0.018342 -0.029445 0.005596 -0.025431 0.037754 -0.010153 3C 1py -0.077349 0.059828 -0.022332 0.032987 0.029111 0.067998 3C 2pz 0.216601 -0.086534 0.222560 -0.039907 0.124685 -0.325922 3C 2px 0.587558 -0.390054 0.435052 0.041590 -0.126956 -0.172252 3C 2py -0.779772 0.209699 -0.408192 0.020445 -0.315856 0.038685 3C 3pz -0.449871 0.882641 -0.376678 -0.050760 -0.014761 0.241101 3C 3px -0.228808 -0.186701 0.192814 0.186261 -0.116175 -0.086139 3C 3py 0.437117 -0.909080 0.585470 -0.066253 0.115552 -0.089583 3C 1dz2 0.000758 -0.030920 0.054052 0.001665 0.000876 -0.010922 3C 1dxz 0.003204 -0.015836 0.037600 0.017908 -0.016274 0.027018 3C 1dyz 0.058599 -0.032976 0.000763 -0.005763 -0.001292 -0.021923 3C 1dx2y2 -0.015469 0.007708 0.026830 -0.000707 -0.032710 0.031130 3C 1dxy -0.061112 -0.023068 0.060260 0.001052 -0.001094 -0.013471 3C 2dz2 -0.028906 0.001495 -0.116211 -0.063991 0.043188 -0.079256 3C 2dxz 0.184606 -0.033903 0.049839 -0.097797 -0.033273 -0.304904 3C 2dyz -0.361821 0.031908 0.043004 0.024374 -0.197015 -0.030568 3C 2dx2y2 -0.205544 0.070062 -0.170888 0.025644 -0.040777 -0.100162 3C 2dxy -0.025713 0.179299 -0.420285 -0.031380 0.059726 0.096756 3C 1f0 -0.080008 0.002996 0.030652 0.023718 -0.023655 0.022186 3C 1f+1 0.022979 -0.043082 0.045392 -0.001621 0.016390 0.008443 3C 1f-1 -0.024399 0.045368 -0.077539 0.000704 0.018463 0.020128 3C 1f+2 0.039610 -0.048176 -0.000775 -0.011274 0.038943 0.034191 3C 1f-2 0.099867 -0.134946 0.056689 -0.008809 0.036661 -0.041508 3C 1f+3 0.070748 -0.066252 0.033355 -0.005263 0.028517 -0.014229 3C 1f-3 0.008372 -0.005731 0.002834 0.011754 0.014460 0.042488 4C 1s 0.009251 0.016082 -0.001117 0.021100 0.006524 -0.003402 4C 2s 0.031690 0.053558 -0.001652 0.066657 0.022061 -0.008208 4C 3s -0.459946 -0.487186 -0.026222 -0.817281 -0.386987 0.111997 4C 4s 1.489628 0.898558 -0.036232 2.542073 1.595158 -0.660026 4C 5s 0.640449 -0.710669 0.475277 -1.954084 -0.710585 0.048841 4C 1pz -0.026058 0.078696 -0.013247 0.121159 -0.057545 -0.052974 4C 1px -0.079278 -0.132080 -0.045809 0.023984 0.359424 -0.219923 4C 1py 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-0.070498 -0.160737 5C 2dxy 0.031917 0.542651 -0.043040 -0.151947 0.001668 0.162934 5C 1f0 -0.011471 -0.018247 0.021101 -0.000708 -0.000514 -0.005184 5C 1f+1 -0.037397 -0.015423 0.017035 0.026843 -0.019246 -0.027109 5C 1f-1 0.055840 -0.000019 -0.031527 -0.001764 0.021496 0.013087 5C 1f+2 0.023996 -0.018167 0.035489 -0.017546 -0.029282 0.005724 5C 1f-2 0.025362 -0.015136 -0.005051 -0.003072 -0.008401 -0.040908 5C 1f+3 0.011961 0.012334 -0.000170 0.008262 -0.007430 -0.001901 5C 1f-3 -0.003003 -0.005320 -0.012494 0.004803 -0.013092 0.024016 6C 1s 0.024026 0.002026 0.002255 -0.004016 0.012280 -0.002462 6C 2s 0.078763 0.009412 0.008596 -0.012018 0.041527 -0.009908 6C 3s -0.800331 -0.157343 0.077519 -0.003020 -0.486425 0.072465 6C 4s 1.995846 0.402293 -1.394935 0.413323 1.200909 0.187379 6C 5s -2.219282 2.025220 0.629628 0.293048 -0.564079 0.394678 6C 1pz -0.058150 0.040457 0.112610 0.020319 -0.037376 -0.003523 6C 1px -0.136154 0.224452 0.144538 -0.095260 0.148392 -0.199952 6C 1py 0.025289 -0.158043 -0.150054 -0.063058 -0.040163 0.079907 6C 2pz 0.401201 -0.114259 -0.486787 -0.207770 -0.113422 0.241284 6C 2px 0.750778 -1.161493 -0.211484 0.391729 0.354755 -0.121625 6C 2py -0.426848 0.541551 0.512416 0.330594 0.221513 -0.428818 6C 3pz -1.109642 1.419794 0.716281 0.364158 -0.475780 -0.140375 6C 3px -0.440771 0.916553 0.828285 0.033488 0.978779 -0.816964 6C 3py 1.335715 -2.050087 -1.044573 -0.315914 0.392381 0.405786 6C 1dz2 -0.034682 -0.020711 -0.061363 -0.009777 -0.026910 0.025309 6C 1dxz 0.018861 -0.055943 -0.043128 0.004113 -0.003468 -0.019386 6C 1dyz -0.055590 0.079584 0.035870 0.014291 -0.015639 -0.025315 6C 1dx2y2 -0.015259 0.056314 0.009751 -0.008108 0.015396 -0.057354 6C 1dxy -0.011640 0.042123 0.005111 0.030317 -0.030151 -0.002377 6C 2dz2 0.176110 -0.146722 -0.248098 0.044804 -0.053913 -0.209359 6C 2dxz 0.153339 0.575714 0.367325 -0.242361 -0.077818 0.152429 6C 2dyz -0.474410 -0.011714 0.114143 -0.048219 -0.134385 -0.068731 6C 2dx2y2 -0.261903 -0.145681 -0.016469 0.057563 0.071219 -0.160048 6C 2dxy -0.030946 -0.542160 -0.042108 0.151874 -0.003032 0.163230 6C 1f0 -0.011509 -0.018298 -0.021043 -0.000743 -0.000562 0.005190 6C 1f+1 -0.037384 -0.015442 -0.016964 0.026818 -0.019408 0.027048 6C 1f-1 0.055917 0.000055 0.031429 -0.001734 0.021543 -0.013011 6C 1f+2 0.023937 -0.018284 -0.035419 -0.017607 -0.029252 -0.005900 6C 1f-2 0.025380 -0.015129 0.005051 -0.003082 -0.008612 0.040850 6C 1f+3 0.011970 0.012365 0.000120 0.008255 -0.007474 0.001852 6C 1f-3 -0.003010 -0.005322 0.012516 0.004834 -0.012942 -0.024071 7C 1s -0.009252 -0.016109 -0.001049 -0.021108 -0.006501 -0.003439 7C 2s -0.031692 -0.053645 -0.001427 -0.066684 -0.021999 -0.008333 7C 3s 0.459761 0.487901 -0.028947 0.817294 0.386254 0.114211 7C 4s -1.488106 -0.899934 -0.028103 -2.541069 -1.591902 -0.669081 7C 5s -0.642034 0.712323 0.471898 1.956019 0.711328 0.053275 7C 1pz -0.026215 0.078808 0.013072 0.121118 -0.057739 0.052628 7C 1px -0.079681 -0.132090 0.045804 0.024047 0.358393 0.221977 7C 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-0.085631 0.076147 -0.005185 -0.029622 -0.171708 2C 3py 0.100897 -0.158798 0.375465 -0.013137 0.206792 -0.160276 2C 1dz2 -0.003338 -0.010880 0.001530 -0.046723 0.021472 -0.067923 2C 1dxz -0.031829 -0.014149 -0.010765 -0.070472 -0.041670 -0.018395 2C 1dyz -0.020117 0.022695 0.018152 -0.043193 -0.017856 -0.014092 2C 1dx2y2 0.004049 -0.042534 -0.026874 -0.018614 -0.017074 -0.024944 2C 1dxy 0.016668 0.008802 0.029467 0.033492 0.009793 0.024252 2C 2dz2 -0.145151 0.160701 -0.103888 0.073844 -0.044677 0.148031 2C 2dxz 0.339423 0.024233 -0.119622 0.721144 0.265249 0.303982 2C 2dyz -0.125804 -0.103797 -0.212698 0.437957 -0.085792 0.310147 2C 2dx2y2 0.081265 0.184832 0.228723 -0.216248 0.154800 -0.153641 2C 2dxy 0.023499 -0.078033 -0.024485 0.041089 -0.007958 0.007411 2C 1f0 0.014134 -0.039720 -0.012563 -0.004733 0.012295 -0.018954 2C 1f+1 0.016726 -0.030726 0.029413 0.013698 -0.005736 -0.012359 2C 1f-1 -0.007238 -0.005199 -0.044939 0.057651 -0.024539 0.043188 2C 1f+2 -0.050554 -0.008621 -0.070526 0.013329 -0.000050 -0.001923 2C 1f-2 -0.026696 -0.000007 0.000880 -0.037552 -0.010798 0.001144 2C 1f+3 -0.041503 -0.005747 -0.023167 -0.064782 -0.022760 -0.009392 2C 1f-3 -0.027759 0.009571 -0.040750 0.069148 0.031433 0.010242 3C 1s -0.002170 0.004840 -0.005502 0.007839 -0.000343 0.011706 3C 2s 0.002195 0.012864 -0.005181 0.018743 0.006889 0.024670 3C 3s -0.093755 -0.084568 0.007440 -0.153664 -0.122504 -0.009459 3C 4s -0.173309 0.581288 -0.368590 0.457099 0.109447 -0.744885 3C 5s -1.439261 0.972397 -2.871628 0.800271 -0.471859 1.811868 3C 1pz 0.001880 -0.037657 0.072792 -0.109776 -0.067141 -0.105814 3C 1px 0.003325 -0.036688 0.039915 -0.039477 0.010650 -0.031108 3C 1py -0.042240 0.043886 -0.080111 0.056075 -0.065471 0.112684 3C 2pz 0.297153 -0.044326 -0.058032 0.254272 0.498273 -0.561282 3C 2px 0.111107 0.581070 0.343078 -0.062781 0.127894 -0.859069 3C 2py 0.019991 -0.030777 -0.164278 0.193277 0.121365 0.877654 3C 3pz -0.206385 0.285283 -0.438812 0.098228 -0.140783 -0.043285 3C 3px 0.179565 0.233800 -0.143919 0.148663 0.048661 0.493867 3C 3py 0.355596 -0.446392 0.480743 -0.252135 -0.075806 -0.016336 3C 1dz2 0.015825 -0.030471 -0.019457 -0.002226 0.041287 0.008025 3C 1dxz 0.022805 -0.060084 -0.016336 0.015333 0.004793 0.058645 3C 1dyz 0.026546 -0.014162 0.030006 -0.021443 0.006709 -0.006290 3C 1dx2y2 -0.007059 0.035392 0.006540 0.004629 0.017775 -0.042476 3C 1dxy 0.003726 0.043747 -0.014094 -0.008360 0.027866 -0.046419 3C 2dz2 0.105066 -0.000562 0.046513 0.091400 0.100467 -0.027114 3C 2dxz 0.098767 0.349540 0.134265 -0.040381 0.101220 -0.598904 3C 2dyz -0.056153 0.095401 -0.062417 -0.074042 -0.116907 0.014708 3C 2dx2y2 0.081161 -0.051623 -0.071636 0.064282 -0.005371 0.321460 3C 2dxy -0.040825 -0.239061 -0.047513 0.094647 -0.020282 0.567701 3C 1f0 -0.027921 0.052701 -0.031742 0.021830 0.033761 0.048699 3C 1f+1 0.004414 0.011234 0.017367 -0.013122 -0.004706 -0.018608 3C 1f-1 -0.014472 0.023779 -0.002315 0.022398 -0.020127 0.061637 3C 1f+2 -0.002345 -0.019298 0.024166 -0.005895 0.007646 0.028732 3C 1f-2 0.049171 -0.025508 0.043078 -0.027099 0.029969 -0.037881 3C 1f+3 0.014713 0.015751 0.043261 -0.003518 0.060632 -0.046889 3C 1f-3 -0.005676 -0.065597 -0.005953 -0.004501 0.003942 0.026089 4C 1s 0.012938 -0.008293 0.010330 -0.004733 0.001787 -0.001672 4C 2s 0.043971 -0.028515 0.031348 -0.010971 0.006961 -0.003617 4C 3s -0.568086 0.406896 -0.375631 0.265773 -0.025306 0.049321 4C 4s 1.788661 -1.290853 1.319410 -1.784245 -0.034496 -0.396498 4C 5s -0.721394 -0.342941 0.218460 0.214879 -0.138921 0.625131 4C 1pz -0.013869 0.112653 0.032177 -0.261091 0.018834 -0.129919 4C 1px -0.000188 0.006338 0.127488 0.092034 0.059742 -0.068816 4C 1py -0.040732 0.060847 0.057316 -0.095078 -0.016152 -0.059735 4C 2pz 0.195687 -0.560768 -0.244418 1.097172 -0.296360 0.837883 4C 2px -0.320761 -0.249494 -0.123969 0.134705 -0.069338 0.516773 4C 2py 0.092252 -0.304093 -0.125974 0.663890 0.006643 0.584153 4C 3pz 0.789552 -1.091052 1.563417 -0.864757 0.020563 -0.386390 4C 3px -0.619017 -0.224781 0.360924 0.214866 0.204038 0.102243 4C 3py 0.202659 -0.640212 1.010647 -0.292494 0.029992 -0.016694 4C 1dz2 -0.026620 0.008675 0.047600 -0.019236 -0.024435 -0.001586 4C 1dxz -0.002091 0.046801 -0.006940 -0.068381 -0.041388 -0.014145 4C 1dyz 0.029303 0.023736 0.033687 -0.057423 -0.011882 -0.030232 4C 1dx2y2 0.033383 0.004673 -0.007482 0.060379 -0.000620 0.025442 4C 1dxy -0.024077 -0.033404 -0.008029 -0.042651 -0.010218 0.006889 4C 2dz2 0.148603 0.117135 0.428572 -0.412612 0.361792 -0.577438 4C 2dxz 0.036918 -0.177074 0.110074 0.187798 0.247991 -0.021018 4C 2dyz 0.061509 -0.331630 0.352768 -0.219191 -0.001352 -0.226359 4C 2dx2y2 -0.026573 -0.096690 -0.315853 -0.104137 -0.392995 0.226277 4C 2dxy 0.363528 0.066471 0.073634 0.456558 0.357358 0.261934 4C 1f0 0.006226 -0.005626 -0.021594 -0.032977 0.029657 -0.049595 4C 1f+1 0.015278 -0.021901 0.014030 0.038643 0.017383 -0.011999 4C 1f-1 0.002926 0.010217 0.000337 -0.014153 0.007018 -0.004095 4C 1f+2 0.000548 -0.005928 -0.021057 -0.050771 -0.003505 -0.036471 4C 1f-2 0.012897 -0.011841 0.025085 0.062040 0.011480 0.020653 4C 1f+3 0.006071 0.009098 0.013092 0.004410 -0.012030 -0.009331 4C 1f-3 0.003430 0.007399 -0.018340 0.000343 -0.008852 0.036591 5C 1s -0.001443 0.013152 -0.004108 0.000446 -0.007966 0.001624 5C 2s -0.004181 0.045636 -0.010644 -0.000778 -0.024907 -0.000068 5C 3s 0.060306 -0.502578 0.284062 0.060667 0.296933 0.056535 5C 4s -0.282101 0.939645 -1.724705 -0.187181 -0.877378 0.572102 5C 5s 0.718324 -0.308760 0.029575 -0.146688 0.051139 -1.443601 5C 1pz 0.034375 -0.125784 -0.087423 0.044866 0.015576 0.198671 5C 1px -0.243579 0.103696 0.064189 0.062245 0.011806 0.067877 5C 1py 0.007873 0.162992 0.080731 -0.016091 0.047411 -0.250817 5C 2pz -0.077950 0.565670 -0.184446 -0.015125 0.020701 -0.858580 5C 2px 0.592189 0.069563 0.295529 -0.346732 -0.024822 -0.939187 5C 2py -0.080979 -0.823541 0.155103 -0.074966 -0.238120 1.215535 5C 3pz -0.249141 0.987931 -1.462363 0.603575 -0.004969 0.568083 5C 3px -0.664210 0.977665 -0.487334 0.382334 0.175411 -0.358612 5C 3py 0.480825 -1.284334 1.813258 -0.615253 0.196617 -0.522483 5C 1dz2 -0.035549 0.010802 0.018480 -0.000474 -0.000345 0.023532 5C 1dxz 0.044800 -0.040236 -0.036992 0.042833 -0.017558 0.045700 5C 1dyz 0.033260 -0.029474 0.011046 -0.034540 0.029985 0.005193 5C 1dx2y2 0.037362 0.023956 0.013253 -0.019558 0.003836 -0.023857 5C 1dxy 0.028635 0.065071 0.048922 0.011856 0.024947 -0.035328 5C 2dz2 0.161520 -0.056002 -0.063926 0.338400 0.347411 0.558960 5C 2dxz 0.089705 0.095593 0.073750 -0.040749 -0.064837 0.448199 5C 2dyz 0.085744 -0.204599 0.303187 -0.211354 0.010135 -0.607501 5C 2dx2y2 0.182577 -0.022407 0.100500 -0.205838 0.050513 -1.138020 5C 2dxy -0.217289 -0.332809 -0.178561 -0.003561 -0.069223 -0.114969 5C 1f0 0.007169 0.002368 0.010232 -0.002533 0.012269 -0.034213 5C 1f+1 0.028332 -0.001112 -0.014202 0.023214 0.026356 0.008941 5C 1f-1 -0.019775 0.027982 0.050345 -0.024998 -0.044150 -0.027591 5C 1f+2 0.008037 -0.003026 0.023350 -0.007863 0.004805 -0.024479 5C 1f-2 0.026428 -0.054866 -0.044267 -0.020332 -0.018506 0.008015 5C 1f+3 0.003815 0.021108 0.024894 -0.002286 -0.025321 0.002916 5C 1f-3 0.002505 0.013347 0.016680 0.015366 0.013298 0.014424 6C 1s 0.001406 0.013174 -0.004101 0.000846 0.007893 -0.001619 6C 2s 0.004061 0.045705 -0.010629 0.000487 0.024773 0.000092 6C 3s -0.058882 -0.503327 0.283875 0.045334 -0.298769 -0.056759 6C 4s 0.278235 0.942027 -1.723462 -0.143194 0.887709 -0.572621 6C 5s -0.717452 -0.310642 0.029902 -0.145064 -0.041787 1.443580 6C 1pz 0.034278 0.125804 0.087275 -0.043621 0.017360 0.198909 6C 1px -0.243702 -0.104123 -0.063919 -0.061174 0.015191 0.068032 6C 1py 0.008021 -0.162851 -0.080397 0.017932 0.047141 -0.251025 6C 2pz -0.077273 -0.565410 0.185143 0.014428 0.020221 -0.858586 6C 2px 0.592802 -0.068075 -0.296150 0.341921 -0.040837 -0.940704 6C 2py -0.081862 0.822562 -0.156501 0.065480 -0.242674 1.215491 6C 3pz -0.245913 -0.988572 1.462176 -0.601424 0.025117 0.570408 6C 3px -0.662695 -0.978123 0.488313 -0.373561 0.195572 -0.357350 6C 3py 0.476721 1.285460 -1.812718 0.622998 0.165970 -0.525176 6C 1dz2 0.035585 0.010835 0.018466 -0.000546 0.000339 -0.023537 6C 1dxz -0.044719 -0.040263 -0.036869 0.043613 0.015554 -0.045876 6C 1dyz -0.033227 -0.029566 0.011021 -0.035977 -0.028102 -0.005092 6C 1dx2y2 -0.037393 0.023888 0.013257 -0.019633 -0.002910 0.023932 6C 1dxy -0.028606 0.065004 0.048848 0.010694 -0.025731 0.035350 6C 2dz2 -0.161059 -0.056588 -0.064554 0.318992 -0.363921 -0.559921 6C 2dxz -0.090408 0.096002 0.074396 -0.038101 0.065699 -0.447780 6C 2dyz -0.085207 -0.205120 0.303114 -0.210191 0.000382 0.608274 6C 2dx2y2 -0.182404 -0.023315 0.099981 -0.205514 -0.039995 1.138725 6C 2dxy 0.217963 -0.332291 -0.178479 -0.000062 0.071046 0.114503 6C 1f0 0.007177 -0.002345 -0.010192 0.003080 0.012193 -0.034244 6C 1f+1 0.028341 0.001161 0.014226 -0.021813 0.027507 0.008998 6C 1f-1 -0.019789 -0.028034 -0.050425 0.022671 -0.045202 -0.027687 6C 1f+2 0.008023 0.003038 -0.023298 0.008034 0.004462 -0.024526 6C 1f-2 0.026415 0.054900 0.044173 0.019353 -0.019776 0.008019 6C 1f+3 0.003814 -0.021132 -0.024956 0.000993 -0.025302 0.002893 6C 1f-3 0.002474 -0.013343 -0.016659 -0.014599 0.014110 0.014445 7C 1s -0.012917 -0.008310 0.010326 -0.004807 -0.001541 0.001687 7C 2s -0.043900 -0.028578 0.031343 -0.011283 -0.006377 0.003651 7C 3s 0.567314 0.407720 -0.376140 0.266312 0.011527 -0.050083 7C 4s -1.786871 -1.293583 1.321748 -1.777333 0.125383 0.401693 7C 5s 0.721866 -0.342451 0.219753 0.219043 0.126719 -0.625187 7C 1pz -0.013532 -0.112705 -0.031775 0.261162 0.005793 -0.130681 7C 1px -0.000454 -0.006147 -0.127482 -0.089196 0.064810 -0.068751 7C 1py -0.040649 -0.060948 -0.057154 0.093889 -0.020680 -0.060099 7C 2pz 0.193860 0.560845 0.241183 -1.107271 -0.242395 0.841334 7C 2px -0.320717 0.248488 0.123945 -0.136036 -0.062640 0.517144 7C 2py 0.091249 0.304276 0.124554 -0.660452 0.039477 0.586227 7C 3pz 0.785437 1.091290 -1.563802 0.863576 -0.024233 -0.389141 7C 3px -0.620176 0.224148 -0.360462 -0.203358 0.215282 0.102335 7C 3py 0.199902 0.639932 -1.010774 0.293909 0.015116 -0.017974 7C 1dz2 0.026663 0.008788 0.047612 -0.018010 0.025244 0.001688 7C 1dxz 0.001975 0.046901 -0.006915 -0.066143 0.044771 0.014322 7C 1dyz -0.029319 0.023764 0.033698 -0.056674 0.014691 0.030428 7C 1dx2y2 -0.033308 0.004619 -0.007425 0.060278 -0.002406 -0.025642 7C 1dxy 0.024042 -0.033337 -0.008033 -0.042143 0.012476 -0.006795 7C 2dz2 -0.148559 0.116102 0.426512 -0.427710 -0.341324 0.578827 7C 2dxz -0.036600 -0.177524 0.108955 0.175523 -0.257291 0.020493 7C 2dyz -0.060983 -0.331901 0.352274 -0.217477 0.012437 0.227152 7C 2dx2y2 0.026189 -0.095814 -0.313677 -0.085426 0.398638 -0.226189 7C 2dxy -0.363024 0.065459 0.073463 0.436694 -0.380559 -0.263277 7C 1f0 0.006270 0.005698 0.021637 0.034271 0.027825 -0.049645 7C 1f+1 0.015197 0.021946 -0.014018 -0.037769 0.019325 -0.011891 7C 1f-1 0.002929 -0.010214 -0.000286 0.014450 0.006270 -0.004122 7C 1f+2 0.000637 0.005934 0.021022 0.050387 -0.006133 -0.036584 7C 1f-2 0.012799 0.011891 -0.025101 -0.061334 0.014702 0.020785 7C 1f+3 0.006046 -0.009094 -0.013088 -0.005018 -0.011778 -0.009327 7C 1f-3 0.003453 -0.007433 0.018351 -0.000678 -0.008884 0.036605 8C 1s 0.002160 0.004848 -0.005497 0.007819 -0.000059 -0.011732 8C 2s -0.002208 0.012857 -0.005174 0.018320 -0.007856 -0.024725 8C 3s 0.093736 -0.084187 0.007494 -0.147338 0.130337 0.009887 8C 4s 0.172496 0.580876 -0.369285 0.452249 -0.133072 0.743516 8C 5s 1.433957 0.975982 -2.870843 0.817774 0.433458 -1.815645 8C 1pz 0.001814 0.037597 -0.072916 0.105947 -0.072626 -0.106142 8C 1px 0.003243 0.036745 -0.039908 0.039882 0.008620 -0.031227 8C 1py -0.042084 -0.044084 0.079892 -0.059078 -0.062577 0.112911 8C 2pz 0.296638 0.045752 0.059157 -0.229909 0.510273 -0.560598 8C 2px 0.111390 -0.580453 -0.342224 0.067314 0.126432 -0.859814 8C 2py 0.020270 0.030380 0.164489 -0.184805 0.130986 0.878127 8C 3pz -0.205506 -0.285835 0.438654 -0.105292 -0.135996 -0.042711 8C 3px 0.180251 -0.233724 0.143523 -0.145058 0.056683 0.494226 8C 3py 0.354563 0.446662 -0.481343 0.247498 -0.088485 -0.017233 8C 1dz2 -0.015844 -0.030545 -0.019522 -0.004330 -0.041054 -0.008013 8C 1dxz -0.022755 -0.060049 -0.016280 0.014946 -0.005435 -0.058706 8C 1dyz -0.026493 -0.014213 0.030001 -0.021715 -0.005618 0.006368 8C 1dx2y2 0.007039 0.035392 0.006446 0.003784 -0.018046 0.042483 8C 1dxy -0.003841 0.043720 -0.014169 -0.009642 -0.027508 0.046470 8C 2dz2 -0.104742 -0.000864 0.046274 0.086270 -0.104947 0.026849 8C 2dxz -0.098940 0.348779 0.133644 -0.044091 -0.099930 0.599241 8C 2dyz 0.055684 0.095760 -0.062271 -0.068078 0.120243 -0.014462 8C 2dx2y2 -0.081298 -0.051626 -0.071472 0.063851 0.002054 -0.321629 8C 2dxy 0.041267 -0.238890 -0.047276 0.094233 0.016182 -0.568151 8C 1f0 -0.027783 -0.052735 0.031840 -0.019938 0.034922 0.048738 8C 1f+1 0.004422 -0.011245 -0.017399 0.012809 -0.005309 -0.018663 8C 1f-1 -0.014476 -0.023841 0.002256 -0.023253 -0.018936 0.061714 8C 1f+2 -0.002415 0.019297 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0.011160 -0.014692 3C 1dx2y2 0.037930 0.019561 -0.004048 -0.059015 -0.106969 0.028494 3C 1dxy 0.037515 -0.025287 0.023082 -0.066345 -0.083476 -0.001217 3C 2dz2 0.005040 0.195501 -0.101671 -0.055256 0.043954 -0.137953 3C 2dxz 0.219538 0.115524 -0.111123 0.178147 0.375541 -0.213913 3C 2dyz 0.020720 -0.206355 -0.034357 0.010348 0.065427 0.186648 3C 2dx2y2 -0.210750 -0.261736 -0.027287 0.005417 0.201322 0.200839 3C 2dxy -0.301626 0.043953 -0.098628 0.247844 0.325620 0.069276 3C 1f0 -0.005435 -0.053752 0.022584 -0.058086 -0.087132 0.054354 3C 1f+1 0.009744 0.013445 0.019632 0.005849 -0.015065 -0.024279 3C 1f-1 -0.039396 -0.000681 -0.022243 0.045043 0.075619 0.013721 3C 1f+2 -0.027350 0.033897 0.004370 0.031262 0.006405 -0.011031 3C 1f-2 0.005940 0.059717 0.012608 0.004112 0.003290 -0.057356 3C 1f+3 0.027678 0.039170 -0.003952 -0.040562 -0.055639 -0.024629 3C 1f-3 0.001047 0.002879 0.002693 -0.047414 -0.077963 0.029257 4C 1s -0.007156 0.011924 -0.009017 0.001747 -0.006157 0.002593 4C 2s 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-------- -------- -------- -------- 0Cr 1s -0.009730 -0.013670 -0.003681 0.008758 -0.002365 -0.004901 0Cr 2s -0.003968 -0.027915 -0.004985 0.011529 0.002240 -0.001790 0Cr 3s -0.148218 -0.246170 -0.062311 0.146993 -0.030655 -0.074445 0Cr 4s 0.187250 0.572254 0.087862 -0.268858 -0.012503 0.076853 0Cr 5s -0.952407 -3.342903 0.207161 1.341187 0.324760 -0.264760 0Cr 6s -0.390388 0.299259 0.106362 -0.152716 0.000623 0.028263 0Cr 1pz 0.010828 0.004708 -0.007518 -0.000525 -0.010261 -0.008529 0Cr 1px 0.017464 0.038447 -0.005579 -0.012097 -0.011496 0.006615 0Cr 1py 0.008921 0.004933 -0.005807 0.001514 0.008212 -0.017594 0Cr 2pz -0.044859 -0.023944 0.032748 -0.005052 0.054836 0.043643 0Cr 2px -0.080040 -0.174491 0.028347 0.056655 0.051693 -0.030502 0Cr 2py -0.039463 -0.025084 0.024860 -0.016743 -0.043871 0.074474 0Cr 3pz 0.074411 0.126014 -0.070115 0.101201 -0.262558 -0.176663 0Cr 3px 0.208947 0.416482 -0.098458 -0.145666 -0.149859 0.071086 0Cr 3py 0.089574 0.084940 -0.048957 0.182029 0.204406 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0.002631 2C 2s -0.000634 0.009653 -0.004264 0.010823 -0.004130 0.002205 2C 3s 0.162484 0.038614 0.060924 -0.247627 0.128251 -0.183192 2C 4s -1.991394 -0.490110 0.441075 0.220269 -1.036293 1.998917 2C 5s -0.881397 2.340878 0.829524 -3.733129 0.266196 0.724056 2C 1pz 0.079763 -0.051647 -0.036404 0.032897 0.005365 -0.022891 2C 1px 0.128144 0.026570 -0.042166 0.161460 0.012333 -0.070844 2C 1py 0.138088 -0.067765 0.044100 0.012139 -0.013177 -0.087801 2C 2pz -0.426239 -0.406941 0.358759 0.245904 -0.328853 0.576187 2C 2px -0.774294 -0.640969 0.733964 -0.938204 -0.294863 0.359059 2C 2py -0.928152 -0.133758 -0.634503 0.528352 0.281070 0.755185 2C 3pz -0.134360 0.631722 0.336173 -0.951119 0.161530 0.000908 2C 3px -0.100372 -0.344681 0.569061 0.084856 -0.678602 0.302372 2C 3py -0.181804 0.280170 -0.216936 -0.015560 -0.049953 0.211456 2C 1dz2 -0.034708 -0.010996 -0.048509 0.104060 -0.098959 0.116639 2C 1dxz -0.055229 0.016329 -0.020244 -0.079669 0.023177 -0.034516 2C 1dyz -0.011335 0.009668 0.052154 -0.035146 -0.031899 0.022546 2C 1dx2y2 0.041757 -0.011925 0.032449 -0.013863 0.001087 -0.044627 2C 1dxy -0.014461 0.084305 -0.089051 0.001711 0.156522 -0.074817 2C 2dz2 0.257626 -0.030237 0.549482 -0.399452 0.037655 -0.407223 2C 2dxz -0.347347 -0.237802 0.150072 -0.079763 0.192599 0.309393 2C 2dyz -0.355628 0.008597 -0.652748 0.544158 0.244713 0.270106 2C 2dx2y2 -0.136945 0.089543 -0.432275 0.267720 0.089708 0.190833 2C 2dxy -0.186289 -0.508585 0.858194 -0.415173 -0.863635 0.442302 2C 1f0 -0.050339 -0.023552 0.020317 -0.025844 -0.007507 0.023245 2C 1f+1 -0.015986 -0.033091 0.066136 -0.008564 -0.052728 0.002765 2C 1f-1 -0.029050 -0.051532 0.015977 0.023721 -0.028538 0.025321 2C 1f+2 0.091981 -0.008029 0.013077 0.041089 -0.043083 -0.033266 2C 1f-2 0.022144 0.021888 -0.025370 -0.009464 0.011267 -0.029672 2C 1f+3 0.010151 0.039408 -0.098359 -0.000378 0.070729 -0.031569 2C 1f-3 0.043041 -0.056538 -0.027598 0.105884 -0.019588 -0.005566 3C 1s -0.002195 0.004466 -0.001243 -0.003016 -0.000505 0.000685 3C 2s -0.001010 0.008268 0.001114 -0.007009 -0.011240 -0.000747 3C 3s 0.003805 0.020693 0.184130 -0.002550 0.026127 0.391905 3C 4s -0.806970 -0.652836 -1.763034 -0.038108 1.278920 -2.648512 3C 5s -0.315500 2.744286 0.775005 -0.257068 1.137584 0.565424 3C 1pz -0.024003 -0.042040 -0.000173 0.021989 0.029458 -0.000729 3C 1px 0.024681 -0.038194 0.066935 -0.033529 -0.124753 -0.026476 3C 1py -0.007760 0.067007 -0.057692 -0.006253 0.028885 -0.096033 3C 2pz 0.495934 -0.142287 -0.348896 0.276084 -0.172882 -1.431971 3C 2px -0.088760 -0.253939 -0.345860 0.417750 0.761212 -0.059877 3C 2py 0.296666 0.586072 0.601241 0.265043 -0.379045 1.156947 3C 3pz 0.176756 0.472797 0.195281 0.029528 0.166241 0.208277 3C 3px 0.131397 0.062262 -0.177029 0.015175 -0.093214 -0.435200 3C 3py 0.240182 -0.390070 -0.246021 0.092293 -0.320855 -0.152965 3C 1dz2 -0.059729 -0.026172 -0.045702 0.001631 0.004779 -0.120104 3C 1dxz 0.009299 0.036687 -0.007698 0.049458 0.022005 0.041310 3C 1dyz 0.029120 -0.011127 0.059797 0.035005 -0.010960 0.104948 3C 1dx2y2 0.013170 0.030461 0.083857 0.020397 -0.002963 0.094045 3C 1dxy 0.041512 -0.032731 -0.008514 0.016602 -0.066329 -0.097679 3C 2dz2 0.568786 0.215990 0.272207 0.161689 -0.278339 0.195300 3C 2dxz -0.300025 -0.359507 -0.246125 -0.282947 0.357107 -0.190758 3C 2dyz -0.038393 0.087661 -0.031772 -0.047142 0.027960 -0.001418 3C 2dx2y2 -0.116355 -0.021878 -0.246587 -0.053169 0.031022 -0.150150 3C 2dxy -0.403550 -0.034882 0.224301 -0.325945 0.053144 0.797125 3C 1f0 -0.061994 -0.004973 0.017626 -0.027771 0.016937 0.041448 3C 1f+1 0.049535 0.006702 0.012441 0.037778 -0.053080 -0.065741 3C 1f-1 0.013263 0.007014 0.018645 -0.009125 -0.005296 0.055859 3C 1f+2 0.030134 0.038411 0.073446 -0.000475 -0.082694 0.007717 3C 1f-2 0.015900 -0.036620 0.018617 -0.022202 -0.031382 0.020787 3C 1f+3 -0.056899 -0.098736 0.019990 -0.032771 -0.014102 0.033663 3C 1f-3 -0.023869 0.024837 0.036576 -0.009423 -0.002422 0.068712 4C 1s -0.004556 -0.006892 0.004849 -0.003723 0.007550 -0.009595 4C 2s -0.008067 -0.021742 0.016310 -0.013414 0.027824 -0.035962 4C 3s -0.052292 0.154381 -0.138051 0.148694 -0.320993 0.346986 4C 4s 0.746910 0.172596 -0.031762 -0.347281 0.515228 -0.485906 4C 5s 0.580074 -0.396456 -0.569765 1.587766 -0.863751 0.592244 4C 1pz 0.137210 0.214082 -0.044945 -0.056557 -0.020413 -0.066191 4C 1px -0.027460 -0.080278 0.070137 -0.207648 0.024578 0.104024 4C 1py 0.069063 0.106930 -0.003376 -0.092895 0.005813 0.002697 4C 2pz -1.235309 -0.850445 0.125304 0.413543 -0.132209 0.919678 4C 2px 0.145173 0.209119 -0.451055 0.636775 0.261741 -0.150466 4C 2py -0.553885 -0.502910 0.233798 0.212597 -0.084664 0.358935 4C 3pz -0.855407 1.324000 0.435530 -1.537895 -0.673478 1.370283 4C 3px 0.335282 0.513550 -0.338989 0.118773 0.373714 0.018704 4C 3py -0.285250 0.959426 0.384894 -0.961558 -0.269072 0.793537 4C 1dz2 -0.050246 -0.004172 -0.049687 0.035250 -0.016577 0.054307 4C 1dxz -0.037922 0.022966 -0.034472 0.010670 -0.009626 0.002291 4C 1dyz -0.096385 0.002776 0.066372 -0.045539 -0.038191 0.052340 4C 1dx2y2 0.003811 -0.002052 -0.016757 0.014808 0.029657 -0.041798 4C 1dxy -0.009979 0.017781 -0.018983 -0.015317 0.029826 0.003566 4C 2dz2 0.563708 0.192781 0.150533 -0.030811 0.118182 -0.749195 4C 2dxz -0.179504 -0.201618 0.309533 -0.589242 -0.023110 -0.213271 4C 2dyz 0.289774 0.257219 -0.114309 -0.084207 0.144687 -0.508867 4C 2dx2y2 -0.115197 -0.154180 0.354859 -0.257775 -0.305575 0.460272 4C 2dxy -0.377268 -0.128639 0.021456 -0.152852 0.259371 0.343641 4C 1f0 0.028949 -0.040467 0.042095 0.023490 -0.050014 -0.016289 4C 1f+1 -0.014126 -0.030641 0.048144 -0.066535 -0.009893 -0.045057 4C 1f-1 0.052669 0.013205 0.012844 -0.031206 0.016206 -0.085180 4C 1f+2 -0.014806 -0.013628 0.057291 -0.033985 -0.056481 0.024254 4C 1f-2 0.009293 0.005226 0.019968 -0.040545 0.030899 -0.055208 4C 1f+3 -0.011561 0.011519 -0.016565 0.010388 0.037814 -0.006305 4C 1f-3 -0.012904 -0.001353 -0.010004 0.036043 0.039485 -0.039110 5C 1s -0.002158 -0.005211 0.002638 0.004612 -0.000804 0.011141 5C 2s -0.003364 -0.016325 0.015693 0.014945 -0.005232 0.042794 5C 3s 0.031039 0.096921 -0.206583 -0.047466 0.027991 -0.656397 5C 4s -0.254244 0.324660 0.503753 -0.378186 -0.023692 2.148586 5C 5s 0.019869 -0.829694 -0.720478 -0.150761 -0.100099 -0.872612 5C 1pz 0.078425 0.144065 0.028071 -0.068106 -0.079833 0.079941 5C 1px -0.183046 0.015100 0.074256 0.067366 0.190806 0.032416 5C 1py -0.048468 -0.183141 -0.053847 0.066186 0.049569 -0.104118 5C 2pz -0.415579 -0.619921 -0.554119 0.163619 0.487857 -1.019153 5C 2px 0.560158 -0.286404 -0.538881 -0.208067 -0.050466 -0.248516 5C 2py 0.153137 0.756029 0.749369 -0.194691 -0.450042 1.273131 5C 3pz -0.336262 0.896817 -0.028553 -0.131371 0.797796 -0.464743 5C 3px 0.058864 0.453032 0.492710 -0.071866 0.466759 -0.169110 5C 3py 0.068920 -1.187341 0.011711 0.188996 -1.027080 0.615714 5C 1dz2 -0.022036 -0.055588 0.003687 -0.002557 0.009636 0.024548 5C 1dxz 0.005179 0.000760 -0.078539 -0.027190 0.006795 0.007464 5C 1dyz 0.056877 0.011976 0.057676 0.009864 -0.054170 0.039358 5C 1dx2y2 0.040714 -0.029008 0.032092 -0.003511 -0.026085 0.084102 5C 1dxy 0.009900 -0.008719 0.039257 0.003191 -0.055284 0.033399 5C 2dz2 0.102903 0.073085 0.180252 0.024438 -0.309504 0.061841 5C 2dxz 0.211363 0.233981 0.205856 0.303624 -0.268093 0.512723 5C 2dyz -0.098999 -0.260186 -0.426958 0.033512 0.396539 -0.551236 5C 2dx2y2 0.034176 -0.140288 -0.451115 -0.033347 0.580811 -0.576926 5C 2dxy 0.073652 -0.034489 0.063535 0.087066 -0.148001 -0.675452 5C 1f0 -0.017031 -0.013563 -0.044031 -0.000856 0.000928 -0.077517 5C 1f+1 0.027472 0.007985 0.016879 0.047331 -0.024886 -0.023420 5C 1f-1 -0.050794 -0.024125 -0.011897 -0.028563 0.061179 0.054399 5C 1f+2 -0.015267 0.016926 0.001051 0.013123 0.022731 0.005415 5C 1f-2 0.003334 -0.016300 -0.058130 -0.052086 0.031067 -0.033234 5C 1f+3 0.003537 -0.016052 0.033320 -0.013323 -0.017299 0.069901 5C 1f-3 0.011085 0.034913 0.014443 0.005134 0.012551 0.008170 6C 1s 0.002167 -0.005211 -0.002654 0.004606 -0.000804 0.011144 6C 2s 0.003403 -0.016298 -0.015737 0.014919 -0.005233 0.042805 6C 3s -0.031460 0.096426 0.206629 -0.047201 0.027954 -0.656479 6C 4s 0.253600 0.325850 -0.501871 -0.378505 -0.023477 2.148724 6C 5s -0.017383 -0.831350 0.719211 -0.149776 -0.099696 -0.873189 6C 1pz 0.078615 -0.144286 0.027571 0.068098 0.079859 -0.079940 6C 1px -0.182379 -0.015052 0.074568 -0.067308 -0.190826 -0.032418 6C 1py -0.048677 0.183387 -0.053250 -0.066205 -0.049606 0.104161 6C 2pz -0.417325 0.622325 -0.552008 -0.163928 -0.488074 1.019266 6C 2px 0.558979 0.287232 -0.538620 0.207509 0.050491 0.248468 6C 2py 0.155041 -0.758467 0.746702 0.195210 0.450363 -1.273537 6C 3pz -0.332992 -0.895867 -0.029607 0.131562 -0.797703 0.464544 6C 3px 0.058037 -0.454583 0.491733 0.072640 -0.466606 0.168917 6C 3py 0.065614 1.186927 0.013253 -0.189314 1.027075 -0.615705 6C 1dz2 0.021809 -0.055573 -0.003871 -0.002550 0.009678 0.024453 6C 1dxz -0.005358 0.000532 0.078508 -0.027117 0.006843 0.007407 6C 1dyz -0.056896 0.012267 -0.057586 0.009832 -0.054199 0.039380 6C 1dx2y2 -0.040821 -0.028834 -0.032157 -0.003551 -0.026066 0.084050 6C 1dxy -0.009734 -0.008552 -0.039215 0.003157 -0.055265 0.033372 6C 2dz2 -0.101826 0.073876 -0.179634 0.024243 -0.309546 0.061859 6C 2dxz -0.213356 0.234895 -0.205735 0.303546 -0.268223 0.512748 6C 2dyz 0.097704 -0.261755 0.425512 0.033951 0.396597 -0.551246 6C 2dx2y2 -0.035082 -0.141609 0.449943 -0.032861 0.580973 -0.577056 6C 2dxy -0.071449 -0.033920 -0.063498 0.086922 -0.147949 -0.675700 6C 1f0 -0.017021 0.013733 -0.043961 0.000821 -0.000926 0.077497 6C 1f+1 0.027498 -0.008071 0.016908 -0.047299 0.024890 0.023414 6C 1f-1 -0.050725 0.024259 -0.011837 0.028555 -0.061201 -0.054372 6C 1f+2 -0.015166 -0.016895 0.001060 -0.013123 -0.022730 -0.005433 6C 1f-2 0.003272 0.016484 -0.058135 0.052027 -0.031082 0.033247 6C 1f+3 0.003483 0.015974 0.033305 0.013378 0.017312 -0.069934 6C 1f-3 0.011269 -0.034977 0.014381 -0.005126 -0.012554 -0.008176 7C 1s 0.004557 -0.006890 -0.004870 -0.003728 0.007544 -0.009581 7C 2s 0.008056 -0.021723 -0.016380 -0.013427 0.027802 -0.035913 7C 3s 0.052736 0.154005 0.138735 0.148737 -0.320765 0.346627 7C 4s -0.748859 0.173786 0.031124 -0.346978 0.515005 -0.486227 7C 5s -0.583548 -0.396887 0.566685 1.588334 -0.862804 0.589869 7C 1pz 0.137318 -0.214277 -0.045546 0.056488 0.020429 0.066252 7C 1px -0.027349 0.080202 0.070169 0.207801 -0.024599 -0.104042 7C 1py 0.069003 -0.107056 -0.003783 0.092906 -0.005824 -0.002680 7C 2pz -1.237907 0.852204 0.127098 -0.413121 0.131894 -0.919688 7C 2px 0.143857 -0.208307 -0.451334 -0.637394 -0.261840 0.150594 7C 2py -0.554061 0.502978 0.235245 -0.212286 0.084587 -0.358905 7C 3pz -0.862765 -1.323697 0.428198 1.538321 0.674254 -1.371981 7C 3px 0.333299 -0.513141 -0.340879 -0.119105 -0.373434 -0.019335 7C 3py -0.289308 -0.960090 0.380107 0.961910 0.269755 -0.794778 7C 1dz2 0.050475 -0.004418 0.049692 0.035284 -0.016533 0.054278 7C 1dxz 0.038034 0.022847 0.034567 0.010723 -0.009593 0.002239 7C 1dyz 0.096570 0.002770 -0.066260 -0.045640 -0.038222 0.052444 7C 1dx2y2 -0.003895 -0.002098 0.016700 0.014853 0.029656 -0.041777 7C 1dxy 0.010222 0.017700 0.019088 -0.015278 0.029797 0.003624 7C 2dz2 -0.566428 0.194124 -0.150907 -0.030938 0.117929 -0.748998 7C 2dxz 0.178199 -0.201017 -0.309848 -0.589515 -0.023169 -0.213334 7C 2dyz -0.290318 0.257316 0.114758 -0.084030 0.144597 -0.508856 7C 2dx2y2 0.115463 -0.153241 -0.354875 -0.258155 -0.305673 0.460247 7C 2dxy 0.377731 -0.129182 -0.021529 -0.152790 0.259450 0.343650 7C 1f0 0.029225 0.040328 0.042315 -0.023441 0.050057 0.016221 7C 1f+1 -0.014120 0.030531 0.048154 0.066579 0.009941 0.044964 7C 1f-1 0.052764 -0.013378 0.012795 0.031197 -0.016182 0.085158 7C 1f+2 -0.014676 0.013468 0.057311 0.034047 0.056483 -0.024229 7C 1f-2 0.009316 -0.005298 0.019923 0.040581 -0.030885 0.055154 7C 1f+3 -0.011618 -0.011466 -0.016579 -0.010377 -0.037800 0.006301 7C 1f-3 -0.012920 0.001398 -0.009947 -0.036038 -0.039476 0.039071 8C 1s 0.002215 0.004458 0.001262 -0.003017 -0.000505 0.000685 8C 2s 0.001110 0.008272 -0.001059 -0.007016 -0.011242 -0.000750 8C 3s -0.004751 0.021236 -0.184127 -0.002662 0.026120 0.391951 8C 4s 0.806673 -0.659836 1.759478 -0.036653 1.279209 -2.648686 8C 5s 0.306608 2.745366 -0.770473 -0.258186 1.137306 0.566021 8C 1pz -0.023755 0.042106 -0.000011 -0.022003 -0.029443 0.000647 8C 1px 0.023888 0.037906 0.066727 0.033609 0.124771 0.026473 8C 1py -0.008078 -0.066778 -0.057882 0.006235 -0.028875 0.095974 8C 2pz 0.493399 0.142202 -0.348113 -0.276294 0.172701 1.432464 8C 2px -0.084794 0.255375 -0.343266 -0.418115 -0.761347 0.059999 8C 2py 0.300095 -0.588464 0.600125 -0.264706 0.379106 -1.156922 8C 3pz 0.177067 -0.473681 0.194392 -0.029248 -0.166248 -0.208269 8C 3px 0.131579 -0.061891 -0.177020 -0.015320 0.093250 0.435255 8C 3py 0.239164 0.390266 -0.245236 -0.092666 0.320736 0.153207 8C 1dz2 0.059642 -0.026438 0.045623 0.001676 0.004753 -0.120034 8C 1dxz -0.009825 0.036666 0.007612 0.049482 0.022016 0.041293 8C 1dyz -0.029369 -0.010895 -0.059867 0.034960 -0.010968 0.104944 8C 1dx2y2 -0.013091 0.030717 -0.083729 0.020296 -0.002989 0.094117 8C 1dxy -0.041344 -0.032641 0.008424 0.016612 -0.066314 -0.097743 8C 2dz2 -0.567427 0.218038 -0.271530 0.161440 -0.278269 0.194958 8C 2dxz 0.301041 -0.360889 0.245523 -0.282820 0.357140 -0.190642 8C 2dyz 0.038141 0.087477 0.031961 -0.047096 0.027962 -0.001377 8C 2dx2y2 0.114905 -0.022816 0.246169 -0.052802 0.031100 -0.150325 8C 2dxy 0.403262 -0.035032 -0.223586 -0.326160 0.053038 0.797433 8C 1f0 -0.061937 0.005042 0.017600 0.027791 -0.016919 -0.041466 8C 1f+1 0.049285 -0.006838 0.012408 -0.037761 0.053093 0.065741 8C 1f-1 0.013306 -0.007111 0.018614 0.009141 0.005270 -0.055805 8C 1f+2 0.029780 -0.038707 0.073197 0.000545 0.082727 -0.007758 8C 1f-2 0.015749 0.036519 0.018619 0.022219 0.031379 -0.020757 8C 1f+3 -0.057050 0.098756 0.020127 0.032796 0.014093 -0.033629 8C 1f-3 -0.023725 -0.024902 0.036499 0.009443 0.002432 -0.068733 9C 1s 0.003881 0.005177 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4C 1pz 0.032799 0.029638 -0.083251 0.028749 0.023132 0.085271 4C 1px 0.039499 -0.009290 -0.063157 0.055710 0.123274 0.018772 4C 1py 0.013364 0.006890 -0.054795 0.027170 0.096462 0.063384 4C 2pz -0.220177 -0.563313 0.604850 -0.741300 -0.835184 -0.488338 4C 2px -0.285259 -0.013874 0.379589 -0.192058 -0.642250 -0.163794 4C 2py -0.170941 -0.349318 0.544854 -0.297414 -0.902213 -0.365806 4C 3pz -1.055252 -0.768649 0.175755 0.970131 -1.039345 0.287216 4C 3px -0.959076 -0.077130 0.358613 0.350780 -0.215606 -0.312446 4C 3py -1.014381 -0.524413 0.383434 0.805862 -0.568040 0.277118 4C 1dz2 0.082421 -0.033913 -0.078633 0.011961 -0.023587 0.014998 4C 1dxz 0.072168 0.012407 -0.056585 -0.005421 -0.018470 0.024116 4C 1dyz -0.116628 -0.103607 0.067660 -0.026928 -0.107534 -0.009538 4C 1dx2y2 0.022367 0.012866 -0.068935 0.067006 0.025894 0.087444 4C 1dxy -0.051434 -0.053498 0.035681 0.040382 -0.059264 -0.023446 4C 2dz2 -0.258674 0.106413 -0.098580 0.275158 0.275483 -0.011437 4C 2dxz 0.296509 -0.055875 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0.054313 -0.026878 0.039433 0.054673 5C 1dxz -0.087240 -0.073601 0.035914 0.002282 0.049495 0.019345 5C 1dyz -0.042412 0.121275 0.044480 -0.007534 -0.022390 0.009518 5C 1dx2y2 -0.005567 -0.022742 0.059876 -0.022399 0.035650 0.040590 5C 1dxy -0.012842 0.035563 0.013352 -0.104882 0.058175 0.059219 5C 2dz2 0.154804 0.253495 -0.138194 -0.065445 -0.022213 -0.077454 5C 2dxz 0.132635 0.680929 -0.108287 -0.061373 -0.176229 -0.075239 5C 2dyz -0.109080 -0.430215 -0.189722 0.066031 -0.004119 -0.076724 5C 2dx2y2 -0.236525 -0.512414 0.023282 0.122874 -0.110197 -0.113532 5C 2dxy 0.114293 -0.560098 -0.033937 0.180549 -0.055829 -0.031616 5C 1f0 -0.057193 -0.020551 0.017247 0.007241 -0.025103 0.031272 5C 1f+1 0.036468 0.048037 0.020849 -0.118376 0.105971 -0.099589 5C 1f-1 -0.049334 0.019900 0.042317 -0.065781 0.118392 -0.101437 5C 1f+2 0.043826 -0.078074 -0.083838 0.091445 -0.098940 0.097226 5C 1f-2 -0.049727 -0.009586 0.048061 -0.040201 0.021388 0.005598 5C 1f+3 0.079349 -0.033233 -0.031366 -0.015922 -0.010634 0.051612 5C 1f-3 -0.001798 0.053372 0.065671 -0.107876 0.067217 -0.037321 6C 1s -0.003707 -0.000650 -0.003314 -0.002501 -0.000237 -0.000569 6C 2s -0.015808 0.001084 -0.012973 -0.006188 -0.000214 -0.002021 6C 3s -0.006484 -0.156798 0.381665 0.051444 -0.016408 0.097687 6C 4s 0.927758 1.122358 -1.489125 0.048082 0.159954 -0.502971 6C 5s 1.226330 0.041961 -0.715888 0.167954 0.503707 -0.394209 6C 1pz -0.001953 -0.079825 -0.030877 -0.022735 0.012956 -0.036046 6C 1px 0.000318 -0.021501 -0.007343 0.021016 -0.038266 -0.033863 6C 1py 0.002702 0.077721 0.050410 0.015615 -0.014176 0.017059 6C 2pz -0.235164 0.996186 0.065813 0.315795 -0.038639 0.195542 6C 2px 0.013388 0.597264 0.122385 0.241324 0.180299 0.032438 6C 2py 0.237543 -1.187953 -0.119904 -0.340943 0.080858 -0.058073 6C 3pz 0.324053 1.539426 -0.764454 0.294138 0.784544 0.182361 6C 3px 0.850782 1.454086 -0.087239 0.551840 -0.030933 -0.156637 6C 3py -0.415658 -1.891467 0.540306 0.414539 0.238992 0.508650 6C 1dz2 0.018926 -0.042463 -0.054426 0.026726 0.039280 -0.055307 6C 1dxz 0.087378 -0.073499 -0.035660 -0.002498 0.049644 -0.020003 6C 1dyz 0.042121 0.121319 -0.044697 0.007706 -0.022486 -0.009116 6C 1dx2y2 0.005653 -0.022887 -0.059938 0.022288 0.035615 -0.041114 6C 1dxy 0.012712 0.035489 -0.013170 0.104806 0.057694 -0.059927 6C 2dz2 -0.155341 0.253155 0.138253 0.065802 -0.021808 0.077854 6C 2dxz -0.133858 0.680598 0.106676 0.062609 -0.176554 0.077809 6C 2dyz 0.110154 -0.430002 0.190130 -0.066608 -0.003064 0.076240 6C 2dx2y2 0.237273 -0.511752 -0.021895 -0.123104 -0.108922 0.115163 6C 2dxy -0.113145 -0.559991 0.034666 -0.180969 -0.054946 0.032036 6C 1f0 -0.057243 0.020470 0.017399 0.007216 0.025503 0.030978 6C 1f+1 0.036527 -0.047771 0.020457 -0.118198 -0.107662 -0.098147 6C 1f-1 -0.049256 -0.019820 0.041597 -0.065561 -0.120010 -0.099932 6C 1f+2 0.043669 0.077879 -0.083482 0.091317 0.100790 0.095967 6C 1f-2 -0.049712 0.009566 0.047911 -0.040126 -0.021658 0.005855 6C 1f+3 0.079234 0.033372 -0.031242 -0.015928 0.011238 0.051561 6C 1f-3 -0.001676 -0.053251 0.065546 -0.107784 -0.068138 -0.036466 7C 1s 0.001754 0.001328 0.000553 -0.004827 -0.001053 0.001065 7C 2s 0.003563 0.002282 0.006558 -0.020503 -0.006220 0.006533 7C 3s 0.077042 0.112099 -0.237923 0.442554 0.085023 0.188012 7C 4s -1.051342 -1.191461 1.231854 -1.509149 -0.073010 -1.461787 7C 5s -0.322948 -0.355855 0.044773 -0.383742 -0.576154 -1.177744 7C 1pz 0.076045 0.102256 -0.085390 -0.034247 -0.024164 -0.042325 7C 1px 0.055060 0.036051 -0.029934 -0.054086 0.013414 0.010515 7C 1py 0.085392 0.110209 -0.049923 -0.041240 -0.022133 0.007693 7C 2pz -0.960443 -1.458343 1.125777 -0.374800 -0.023218 0.696659 7C 2px -0.278934 -0.431521 0.301832 0.195445 -0.089332 0.005954 7C 2py -0.791662 -1.153547 0.725249 -0.167783 0.021936 0.314842 7C 3pz -0.033913 -2.222957 0.257372 -0.360271 -0.801480 -0.561563 7C 3px 0.001846 -0.684017 0.511251 0.148906 0.015140 -0.321579 7C 3py -0.120181 -1.710979 -0.288316 -0.051288 0.484515 -0.871578 7C 1dz2 0.094649 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-3.053887 0.731231 1.814029 3C 5s 0.963532 1.008940 0.959620 3.675665 -1.104906 -2.322838 3C 1pz -0.018138 -0.230270 0.149471 0.260442 -0.080459 0.042016 3C 1px 0.052331 0.127273 0.091385 0.073393 -0.087369 -0.019761 3C 1py -0.237487 -0.222171 -0.076606 -0.052245 0.000478 0.203208 3C 2pz -1.914876 -1.179714 -0.173569 -1.488993 1.015813 0.739595 3C 2px -0.235811 0.059217 -0.269737 -0.419880 0.507276 -0.377582 3C 2py 0.832217 -0.365244 1.322828 1.740837 0.159660 -1.237055 3C 3pz 0.076017 0.314523 0.032790 0.093867 -0.004853 -0.281612 3C 3px 0.259808 0.023434 0.217449 0.494853 -0.006865 -0.590543 3C 3py 0.076145 0.001212 -0.102983 -0.570360 0.327711 -0.042436 3C 1dz2 0.018038 -0.051555 -0.015488 0.175276 -0.151605 0.046023 3C 1dxz -0.075083 -0.105782 0.032194 -0.030762 0.125288 -0.050819 3C 1dyz 0.065000 0.024995 0.069316 0.138870 0.019664 -0.125730 3C 1dx2y2 -0.081314 -0.002074 0.003464 -0.022181 -0.088229 0.125883 3C 1dxy -0.032088 -0.090899 0.145962 0.053246 0.120191 -0.121673 3C 2dz2 -0.073426 0.359620 -0.051739 -0.545251 0.306691 -0.197299 3C 2dxz 0.158144 0.338346 -0.495969 -0.226998 -0.576017 0.588399 3C 2dyz 0.171799 -0.200100 0.355207 0.306889 -0.153062 -0.035635 3C 2dx2y2 0.833680 0.615117 -0.014426 0.376261 -0.117884 -0.616869 3C 2dxy 0.588412 0.454900 -0.276119 0.447730 -0.608699 0.213460 3C 1f0 0.152837 0.194445 -0.050042 -0.020691 -0.032862 -0.079623 3C 1f+1 -0.010438 0.020840 0.036009 0.021159 0.041802 -0.039984 3C 1f-1 -0.086823 -0.137259 0.114126 0.029732 0.083221 -0.026096 3C 1f+2 0.049290 0.116265 0.021828 0.095400 -0.125683 0.014614 3C 1f-2 0.016126 -0.055008 0.059151 0.030011 0.048092 -0.030322 3C 1f+3 0.038357 0.142150 -0.038784 -0.035545 -0.022209 -0.032972 3C 1f-3 0.096366 0.127324 -0.037806 -0.063866 0.012645 -0.038790 4C 1s 0.003854 0.001677 0.003703 -0.002690 -0.000999 0.005308 4C 2s 0.020978 0.006205 0.021655 -0.011471 -0.007465 0.025590 4C 3s -0.308924 -0.034716 -0.614410 0.334515 0.366347 -0.289888 4C 4s 1.114915 0.011063 2.173213 -1.237105 -1.701831 0.763989 4C 5s -1.882788 -0.206233 -0.676188 0.763016 0.350076 -1.356832 4C 1pz 0.142561 -0.011438 0.022433 -0.047866 -0.066378 0.114382 4C 1px 0.005339 0.020711 -0.019700 0.019469 0.068074 -0.002108 4C 1py 0.088394 -0.000754 -0.016930 -0.045582 -0.059864 0.065009 4C 2pz -2.081325 -0.113800 -0.698694 0.633963 0.922729 -1.836810 4C 2px -0.437801 -0.141292 -0.193610 0.000291 -0.228097 -0.267670 4C 2py -1.478451 -0.119179 -0.421801 0.458985 0.608028 -1.138914 4C 3pz 1.725094 -0.103683 0.921893 -0.426118 -0.064309 1.316470 4C 3px -0.101097 -0.007087 0.128150 0.046495 0.189975 -0.303092 4C 3py 0.426419 -0.071692 0.349789 -0.117222 0.005997 0.633978 4C 1dz2 -0.113111 0.020988 0.023715 0.004348 0.083210 0.057887 4C 1dxz -0.092770 -0.010302 -0.008031 -0.116145 -0.022936 -0.037450 4C 1dyz -0.047126 -0.042725 -0.074601 -0.008558 -0.015059 -0.108974 4C 1dx2y2 0.024547 0.033666 0.100768 -0.071358 -0.026376 0.060181 4C 1dxy -0.038734 -0.007806 -0.041352 0.120714 0.090055 0.124564 4C 2dz2 0.573844 0.079684 0.100658 -0.072395 -0.162031 0.289593 4C 2dxz 0.593061 0.048351 -0.124146 -0.078592 -0.175118 0.708229 4C 2dyz 0.731309 0.102693 0.436105 -0.270124 -0.342968 0.703927 4C 2dx2y2 -0.661444 -0.133780 0.072528 0.257862 0.246229 -0.388152 4C 2dxy 0.056486 -0.050604 0.229552 -0.432136 -0.420935 -0.152115 4C 1f0 0.032003 0.007260 0.034102 -0.085780 -0.023653 0.057553 4C 1f+1 -0.034521 -0.007423 -0.035272 0.060880 0.040162 0.015167 4C 1f-1 0.077190 0.006382 -0.003917 0.025748 -0.007237 0.096989 4C 1f+2 -0.045270 -0.017031 0.007261 -0.013624 -0.032924 -0.081318 4C 1f-2 0.144595 0.061433 0.049360 -0.103222 -0.010174 0.025896 4C 1f+3 -0.036204 0.059327 0.062800 -0.072836 0.084822 -0.030522 4C 1f-3 0.044272 0.054861 -0.042189 0.055936 0.058691 0.006538 5C 1s 0.004576 0.003232 -0.000323 0.006038 -0.000146 -0.001642 5C 2s 0.020386 0.013143 0.008051 0.028607 -0.003960 -0.011122 5C 3s -0.494201 -0.246992 -0.484778 -0.513426 0.283762 0.145722 5C 4s 2.220837 0.946347 2.081716 1.724723 -1.299453 -0.460755 5C 5s -0.075796 -0.096799 -0.012301 -1.919498 0.385257 0.953482 5C 1pz 0.064205 0.004983 0.020638 0.077233 0.001223 -0.074751 5C 1px 0.030606 0.019259 0.028383 0.040419 0.032769 -0.017623 5C 1py -0.078182 -0.020637 0.000025 -0.112007 0.057473 0.081260 5C 2pz -0.972139 -0.224398 -0.501751 -1.347482 0.132538 1.048831 5C 2px -0.893940 -0.473264 -0.555415 -1.022673 0.133265 0.515999 5C 2py 1.201170 0.159680 0.630180 1.914308 -0.416133 -1.143726 5C 3pz 0.366439 0.408202 0.376430 1.244518 -0.737076 -0.551170 5C 3px -0.539933 -0.161249 0.137365 0.163329 0.014673 0.103126 5C 3py -0.421559 -0.620218 -0.453033 -1.067209 0.464555 1.031956 5C 1dz2 -0.109579 -0.027137 0.085859 -0.157022 0.190209 -0.149828 5C 1dxz -0.113753 -0.193146 0.017427 0.021292 -0.028487 0.134774 5C 1dyz 0.067968 -0.012517 0.067658 0.123908 -0.034990 -0.033378 5C 1dx2y2 -0.056813 -0.110287 0.118206 0.013294 0.112854 -0.103781 5C 1dxy 0.006576 -0.092789 0.109336 0.136322 -0.089143 0.061425 5C 2dz2 0.097452 0.057745 -0.242372 0.230865 -0.108579 0.166762 5C 2dxz 0.619967 0.469605 0.020088 0.282263 0.238294 -0.913843 5C 2dyz -0.449949 -0.166945 -0.496357 -0.618918 0.180230 0.238638 5C 2dx2y2 -0.133353 0.270105 -0.137141 -0.648130 -0.163016 0.228637 5C 2dxy -0.538059 0.111958 -0.187377 -0.948770 0.425912 0.223043 5C 1f0 0.000676 -0.035065 0.019899 -0.080994 0.067554 0.001759 5C 1f+1 -0.030093 0.023562 -0.049552 -0.064405 0.022191 0.023538 5C 1f-1 0.004957 -0.029985 -0.018796 -0.085591 0.045041 0.051122 5C 1f+2 -0.011500 0.094136 -0.069447 -0.056347 -0.111699 0.088892 5C 1f-2 -0.056331 -0.074960 0.020881 -0.081804 0.058985 0.063413 5C 1f+3 -0.037654 0.003537 0.007731 -0.000306 0.110217 -0.025391 5C 1f-3 0.005631 0.049355 0.083706 -0.026650 0.023778 -0.018677 6C 1s -0.004571 0.003241 -0.000320 -0.006036 -0.000155 0.001642 6C 2s -0.020357 0.013184 0.008068 -0.028598 -0.004022 0.011094 6C 3s 0.493334 -0.247889 -0.485261 0.513528 0.284829 -0.143233 6C 4s -2.217446 0.950142 2.084156 -1.725512 -1.303049 0.449228 6C 5s 0.074272 -0.097240 -0.012447 1.919886 0.389354 -0.951701 6C 1pz 0.064129 -0.005092 -0.020725 0.077241 -0.000812 -0.074779 6C 1px 0.030622 -0.019324 -0.028430 0.040343 -0.032750 -0.017898 6C 1py -0.078074 0.020769 0.000106 -0.112087 -0.057870 0.080873 6C 2pz -0.970804 0.226147 0.503053 -1.347455 -0.138267 1.048048 6C 2px -0.892838 0.474804 0.556428 -1.022379 -0.135910 0.515250 6C 2py 1.199556 -0.161887 -0.631867 1.914547 0.421824 -1.141133 6C 3pz 0.363665 -0.408979 -0.377104 1.244933 0.739178 -0.546123 6C 3px -0.539444 0.161798 -0.136805 0.163023 -0.016218 0.102962 6C 3py -0.420996 0.620905 0.453393 -1.067170 -0.470311 1.027608 6C 1dz2 0.109445 -0.027359 0.085694 0.157250 0.188866 0.150891 6C 1dxz 0.113329 -0.193307 0.017303 -0.021332 -0.027585 -0.135019 6C 1dyz -0.067817 -0.012363 0.067759 -0.123941 -0.035108 0.033135 6C 1dx2y2 0.056641 -0.110351 0.118153 -0.013133 0.112210 0.104469 6C 1dxy -0.006736 -0.092767 0.109354 -0.136349 -0.088618 -0.062027 6C 2dz2 -0.097362 0.057974 -0.242222 -0.231019 -0.106856 -0.166879 6C 2dxz -0.618548 0.470569 0.020913 -0.281903 0.232255 0.915577 6C 2dyz 0.449037 -0.167814 -0.496852 0.618942 0.181553 -0.237135 6C 2dx2y2 0.133808 0.269721 -0.137345 0.647859 -0.162432 -0.230155 6C 2dxy 0.537952 0.111035 -0.188189 0.949139 0.426439 -0.220306 6C 1f0 0.000660 0.035088 -0.019912 -0.081039 -0.067443 0.001332 6C 1f+1 -0.029781 -0.023477 0.049645 -0.064430 -0.022413 0.023344 6C 1f-1 0.005319 0.030012 0.018860 -0.085607 -0.045308 0.050879 6C 1f+2 -0.011830 -0.094114 0.069403 -0.056226 0.111127 0.089592 6C 1f-2 -0.056167 0.075055 -0.020785 -0.081836 -0.059292 0.063083 6C 1f+3 -0.037668 -0.003487 -0.007654 -0.000517 -0.110014 -0.026256 6C 1f-3 0.005679 -0.049316 -0.083644 -0.026742 -0.023440 -0.018720 7C 1s -0.003843 0.001684 0.003703 0.002690 -0.000967 -0.005305 7C 2s -0.020923 0.006243 0.021658 0.011469 -0.007308 -0.025606 7C 3s 0.307931 -0.035258 -0.614471 -0.334196 0.364718 0.292369 7C 4s -1.112272 0.012891 2.173739 1.235363 -1.697547 -0.776573 7C 5s 1.883124 -0.209046 -0.676623 -0.763151 0.341839 1.358838 7C 1pz 0.142637 0.011237 -0.022504 -0.047796 0.065590 0.114889 7C 1px 0.005322 -0.020708 0.019696 0.019353 -0.068047 -0.002625 7C 1py 0.088492 0.000638 0.016869 -0.045515 0.059399 0.065476 7C 2pz -2.080359 0.117053 0.699688 0.633320 -0.910142 -1.842824 7C 2px -0.437140 0.141905 0.193776 0.000671 0.229771 -0.265663 7C 2py -1.477845 0.121470 0.422583 0.458414 -0.600152 -1.142961 7C 3pz 1.725935 0.101093 -0.922506 -0.425899 0.055547 1.316663 7C 3px -0.101010 0.006931 -0.128236 0.046081 -0.188458 -0.303707 7C 3py 0.424641 0.071082 -0.349456 -0.117143 -0.010241 0.632951 7C 1dz2 0.113203 0.020786 0.023553 -0.004185 0.083367 -0.057028 7C 1dxz 0.092798 -0.010496 -0.008164 0.115970 -0.023383 0.037268 7C 1dyz 0.046974 -0.042811 -0.074588 0.008395 -0.015709 0.108703 7C 1dx2y2 -0.024129 0.033687 0.100686 0.071196 -0.026104 -0.060240 7C 1dxy 0.038475 -0.007852 -0.041378 -0.120340 0.090905 -0.123677 7C 2dz2 -0.573558 0.080721 0.101030 0.072319 -0.159762 -0.290934 7C 2dxz -0.593625 0.049149 -0.123773 0.078641 -0.170456 -0.709212 7C 2dyz -0.730685 0.103885 0.436369 0.270017 -0.338439 -0.706080 7C 2dx2y2 0.660900 -0.134831 0.072194 -0.257271 0.243432 0.389798 7C 2dxy -0.055933 -0.050642 0.229607 0.431142 -0.422116 0.148536 7C 1f0 0.032133 -0.007264 -0.034099 -0.085754 0.023333 0.057691 7C 1f+1 -0.034700 0.007462 0.035279 0.060820 -0.040419 0.014787 7C 1f-1 0.077054 -0.006539 0.003902 0.025689 0.006493 0.096937 7C 1f+2 -0.045028 0.017076 -0.007299 -0.013629 0.033403 -0.080837 7C 1f-2 0.144799 -0.061651 -0.049496 -0.103156 0.010129 0.026121 7C 1f+3 -0.036568 -0.059233 -0.062692 -0.072836 -0.084482 -0.031191 7C 1f-3 0.044495 -0.054971 0.042120 0.055849 -0.058747 0.006105 8C 1s -0.001000 0.006619 -0.004073 0.005957 0.000646 -0.000195 8C 2s -0.002197 0.017432 -0.007529 0.014522 0.001971 0.000062 8C 3s -0.390846 0.188727 0.302404 -0.451587 -0.177610 0.266991 8C 4s 2.139872 -0.724993 -2.168898 3.053787 0.741621 -1.808204 8C 5s -0.960303 1.011056 0.960779 -3.675835 -1.116420 2.314869 8C 1pz -0.017940 0.230243 -0.149487 0.260524 0.079840 0.042504 8C 1px 0.052095 -0.127336 -0.091387 0.073386 0.087610 -0.019130 8C 1py -0.237025 0.222558 0.076872 -0.052184 -0.001946 0.203077 8C 2pz -1.912664 1.182886 0.175950 -1.489860 -1.019649 0.732526 8C 2px -0.235714 -0.058707 0.269966 -0.420623 -0.503925 -0.381162 8C 2py 0.830843 0.363636 -1.324013 1.740262 -0.152351 -1.237843 8C 3pz 0.076069 -0.314655 -0.032754 0.093732 0.006743 -0.281235 8C 3px 0.259157 -0.023821 -0.217819 0.494742 0.010486 -0.590383 8C 3py 0.076593 -0.001159 0.102983 -0.570584 -0.326433 -0.044451 8C 1dz2 -0.018041 -0.051503 -0.015396 -0.175465 -0.150972 -0.046944 8C 1dxz 0.074992 -0.105904 0.032122 0.030901 0.124833 0.051662 8C 1dyz -0.064896 0.025132 0.069395 -0.138775 0.018912 0.125875 8C 1dx2y2 0.081294 -0.002211 0.003357 0.022101 -0.087374 -0.126439 8C 1dxy 0.032117 -0.090922 0.145917 -0.053059 0.119351 0.122423 8C 2dz2 0.073807 0.359429 -0.051973 0.545570 0.304505 0.199038 8C 2dxz -0.158401 0.338551 -0.495815 0.226143 -0.571768 -0.592195 8C 2dyz -0.171536 -0.199773 0.355480 -0.307137 -0.152976 0.034340 8C 2dx2y2 -0.832666 0.616385 -0.013391 -0.376235 -0.121869 0.615974 8C 2dxy -0.588107 0.455900 -0.275424 -0.448417 -0.606659 -0.217349 8C 1f0 0.152453 -0.194683 0.049865 -0.020657 0.033479 -0.079367 8C 1f+1 -0.010557 -0.020815 -0.035973 0.021059 -0.041435 -0.040299 8C 1f-1 -0.086465 0.137407 -0.113995 0.029603 -0.083002 -0.026570 8C 1f+2 0.049005 -0.116330 -0.021890 0.095459 0.125544 0.015400 8C 1f-2 0.016198 0.054960 -0.059166 0.029956 -0.047932 -0.030609 8C 1f+3 0.038286 -0.142180 0.038791 -0.035572 0.022539 -0.032797 8C 1f-3 0.096194 -0.127461 0.037722 -0.063885 -0.012308 -0.038872 9C 1s 0.002573 -0.000299 -0.002190 -0.000147 0.001496 0.001411 9C 2s 0.004708 0.001196 -0.003510 -0.002499 0.005719 0.002026 9C 3s -0.381586 0.007489 0.313982 0.263884 -0.303240 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0.447693 -0.382129 -0.627820 0.002304 -0.245185 2C 1f0 -0.190317 -0.107839 0.021941 0.180808 0.162295 0.041967 2C 1f+1 0.134933 0.031705 0.005355 0.034758 -0.084371 0.094697 2C 1f-1 0.076498 0.030998 -0.026861 -0.092144 -0.065732 -0.022176 2C 1f+2 -0.000185 -0.035126 0.059310 0.025691 0.014258 -0.013346 2C 1f-2 -0.042460 -0.059466 0.038583 0.056164 0.021837 0.030142 2C 1f+3 -0.237588 0.044463 -0.013733 -0.013417 0.190703 -0.044807 2C 1f-3 0.009609 0.058660 0.051223 -0.003107 0.015754 0.054397 3C 1s -0.002667 0.001213 -0.003859 -0.000068 -0.001105 0.007068 3C 2s -0.009723 0.008216 -0.008996 -0.002783 -0.006948 0.028201 3C 3s 0.024706 0.120850 -0.057958 0.140431 -0.117676 -0.087017 3C 4s 0.070808 -1.421085 -0.383915 -0.350854 1.287922 -1.001301 3C 5s -0.757969 1.413316 1.409712 -0.561703 -1.437288 2.031984 3C 1pz -0.017745 0.080035 0.142271 -0.103763 -0.147970 0.116055 3C 1px -0.097231 0.147995 -0.068774 -0.064355 -0.148019 0.260120 3C 1py -0.029433 -0.025519 0.072109 -0.133357 -0.019328 0.073598 3C 2pz -0.149231 0.108118 0.850846 -0.357301 0.538960 0.443775 3C 2px -0.206109 0.305213 -0.089711 0.114188 0.107433 0.065181 3C 2py -0.122188 1.024455 0.754077 0.175944 -0.866281 0.916084 3C 3pz -0.055402 0.217260 0.079737 0.115385 0.031130 0.111526 3C 3px -0.073347 0.208597 0.252219 0.077438 -0.199604 0.147581 3C 3py 0.169571 -0.034969 -0.266250 0.311914 0.223387 -0.168604 3C 1dz2 0.022043 -0.102753 -0.060927 -0.060382 -0.067296 -0.108333 3C 1dxz -0.021297 0.102617 0.066938 0.018955 0.004620 0.078959 3C 1dyz -0.012165 0.086689 0.044181 0.021475 -0.006972 -0.047342 3C 1dx2y2 -0.049308 -0.016400 -0.054107 -0.093880 -0.058610 0.107694 3C 1dxy -0.021016 0.133290 0.169804 0.033215 0.005673 0.072959 3C 2dz2 0.073047 0.048509 -0.102335 0.304804 0.324794 -0.137930 3C 2dxz 0.160043 -0.642349 -0.482202 -0.091606 0.140282 -0.583903 3C 2dyz 0.047678 -0.012321 0.147489 0.091332 -0.188853 0.172486 3C 2dx2y2 0.041298 -0.121118 -0.231685 0.221862 -0.187163 -0.074161 3C 2dxy 0.085764 -0.227637 -0.514125 -0.090592 -0.110153 -0.349754 3C 1f0 0.024293 -0.066220 -0.118555 0.110044 0.072410 -0.164732 3C 1f+1 -0.052015 0.122723 0.000998 -0.013910 -0.007401 0.057126 3C 1f-1 -0.029791 0.139557 0.120393 -0.004714 -0.060859 0.168624 3C 1f+2 -0.080377 0.023775 -0.096456 -0.084816 -0.120621 0.137668 3C 1f-2 0.021265 0.012489 0.076083 0.045318 0.036721 -0.057762 3C 1f+3 -0.024045 0.036997 -0.054976 -0.014717 -0.044163 0.067400 3C 1f-3 0.017813 -0.043889 -0.028788 0.011210 0.015568 -0.011668 4C 1s -0.000503 0.005126 0.006584 -0.006090 0.001332 -0.003479 4C 2s -0.003309 0.020848 0.030984 -0.022014 0.006023 -0.015196 4C 3s 0.095103 -0.286341 -0.583643 -0.004995 -0.114605 0.398008 4C 4s -0.412888 0.531928 1.804684 0.665900 0.283783 -1.405607 4C 5s -0.116562 -0.791565 -1.101409 0.473909 -0.356621 0.005650 4C 1pz -0.008541 -0.007737 0.059146 -0.009025 0.013445 0.008202 4C 1px -0.060088 0.010133 -0.029573 -0.007120 0.012872 -0.028950 4C 1py -0.024751 -0.045281 0.027604 0.020778 0.009053 -0.003552 4C 2pz 0.444057 -0.220822 -1.427717 0.423175 -0.364516 0.354379 4C 2px 0.208111 -0.259304 -0.082459 0.197278 -0.188676 0.149338 4C 2py 0.206630 -0.060229 -0.959199 0.211453 -0.167536 0.215726 4C 3pz 0.591142 0.465540 0.946206 -0.263954 -0.052489 -0.354337 4C 3px -0.239435 -0.293796 0.386703 0.530716 0.189359 -0.074666 4C 3py 0.005917 0.483742 0.526849 -0.393234 0.187893 -0.347288 4C 1dz2 -0.011485 0.151002 -0.184594 -0.152538 -0.008255 -0.078064 4C 1dxz 0.076291 0.041736 -0.041204 -0.042023 -0.029371 -0.043319 4C 1dyz 0.110330 -0.100672 0.035038 0.080244 -0.092298 0.111402 4C 1dx2y2 0.118785 0.080186 0.000058 -0.140612 -0.084221 -0.022769 4C 1dxy -0.203837 0.051668 -0.124763 -0.087125 0.151224 -0.072843 4C 2dz2 -0.247334 -0.023711 0.532405 0.092308 0.322015 0.017238 4C 2dxz -0.133490 0.075473 0.163553 -0.216949 -0.067131 0.064547 4C 2dyz -0.294302 0.335028 0.531009 -0.165330 0.258531 -0.369504 4C 2dx2y2 -0.201573 0.072270 -0.472341 0.234890 0.185196 -0.174805 4C 2dxy 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34O 2dz2 -0.053907 0.021891 -0.012482 -0.002697 0.036387 0.028645 34O 2dxz -0.044584 -0.066575 -0.020119 -0.078792 -0.051400 -0.000170 34O 2dyz 0.007076 0.078599 0.001781 0.148620 0.049918 0.016628 34O 2dx2y2 0.120497 0.040845 0.023006 0.109711 -0.032225 -0.059866 34O 2dxy 0.019884 0.162383 -0.026459 0.149913 0.104245 -0.071831 34O 1f0 -0.007927 0.002399 0.005342 -0.002270 0.007206 0.022054 34O 1f+1 -0.014882 -0.006753 0.007310 -0.003341 -0.002791 -0.003660 34O 1f-1 0.006675 0.006326 -0.002567 0.002424 0.005961 0.011344 34O 1f+2 0.002118 0.014680 -0.008687 0.020974 0.012271 -0.021458 34O 1f-2 -0.016114 -0.009242 0.007211 -0.012916 0.008286 -0.002718 34O 1f+3 -0.003023 -0.012703 0.007727 -0.017236 -0.010796 0.018295 34O 1f-3 0.014577 0.001120 -0.000134 -0.001930 0.002970 0.004574 35O 1s 0.001643 0.001818 0.003653 -0.003444 -0.005193 0.005977 35O 2s 0.008529 0.005618 0.010112 -0.015623 -0.022719 0.019055 35O 3s -0.167260 -0.065906 -0.038069 0.157703 0.285566 -0.109737 35O 4s 0.776983 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0.014685 0.018547 -0.004007 2C 3s 0.153948 0.305461 -0.500561 -0.084557 -0.043821 0.363715 2C 4s -1.818637 -1.425101 2.658730 -0.097803 -0.292870 -2.426992 2C 5s 0.139929 -2.341583 0.131740 0.581844 -0.294038 0.467858 2C 1pz 0.128035 0.088445 -0.154325 0.070613 0.138472 0.158284 2C 1px 0.095878 0.027223 0.049300 0.107319 0.062179 -0.089155 2C 1py 0.054833 -0.025729 -0.022031 -0.112933 -0.232647 0.042059 2C 2pz -1.014062 -1.357358 2.681997 0.461251 0.834489 -1.441390 2C 2px -1.249850 -1.163609 0.823726 -0.023193 0.010686 -1.334781 2C 2py -1.461229 -1.701934 1.424446 -0.243796 -0.607522 -1.242772 2C 3pz -0.064420 -0.617700 0.156233 0.056827 -0.126254 -0.016696 2C 3px 0.053383 -0.217987 -0.024311 -0.053480 -0.249978 -0.063931 2C 3py -0.011242 -0.318424 -0.170295 -0.020784 -0.078452 0.010752 2C 1dz2 0.140858 0.202223 -0.228987 0.035985 0.031354 0.154727 2C 1dxz -0.099784 -0.041735 -0.021126 -0.014305 -0.008405 -0.093872 2C 1dyz 0.136616 0.241403 -0.098530 -0.019134 -0.050348 0.070935 2C 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0.004425 0.004680 0.006926 0.000661 -0.004476 3C 3s -0.158709 -0.003682 -0.126818 -0.111607 -0.156338 0.079684 3C 4s 0.204428 -0.088729 -0.727562 0.641275 1.439610 -0.007690 3C 5s 0.779561 0.423935 0.869523 -0.431337 1.983699 2.025323 3C 1pz 0.024691 -0.053604 0.040735 -0.150370 -0.054594 0.091586 3C 1px -0.067810 -0.022253 -0.071043 -0.048276 0.038285 0.104954 3C 1py 0.028073 -0.100885 0.008549 -0.091826 0.027318 0.059306 3C 2pz 0.940504 -0.160349 0.313466 0.172111 0.697213 -0.128970 3C 2px -0.830093 0.085594 -1.676245 0.078104 1.184150 0.844453 3C 2py -0.765054 -0.307474 -0.027576 -0.869319 -1.005936 0.613472 3C 3pz 0.021262 0.050066 -0.051782 0.004160 0.429203 0.347991 3C 3px 0.062595 0.110278 0.089875 -0.008382 0.319692 0.287828 3C 3py -0.109704 0.028627 -0.136240 0.118298 -0.334623 -0.363020 3C 1dz2 0.017117 -0.031894 -0.035847 -0.067664 0.028655 0.085080 3C 1dxz -0.122912 -0.029766 -0.111470 -0.008913 0.005062 0.071800 3C 1dyz -0.025535 0.007867 -0.202794 0.022557 0.216119 0.122068 3C 1dx2y2 0.070935 -0.018371 0.095225 -0.029884 -0.053704 -0.080511 3C 1dxy 0.062528 0.041064 0.013661 0.060336 0.094668 0.001058 3C 2dz2 0.117756 -0.014153 -0.007172 0.100133 0.040568 -0.070221 3C 2dxz 0.287322 0.229547 0.253121 0.197142 -0.018539 -0.357793 3C 2dyz 0.087606 -0.014970 0.617969 -0.293245 -0.836735 -0.315479 3C 2dx2y2 -0.305122 0.182954 -0.112432 -0.021647 -0.144055 0.050656 3C 2dxy -0.342897 0.020447 -0.199986 0.114793 -0.139643 -0.041354 3C 1f0 -0.072546 -0.011747 -0.096748 -0.001330 -0.018846 0.002366 3C 1f+1 -0.094367 0.027242 -0.122532 0.099318 0.125835 0.035795 3C 1f-1 -0.031932 -0.033380 -0.020714 -0.062496 -0.018918 0.037424 3C 1f+2 -0.027407 -0.006636 0.039586 -0.011892 -0.042496 -0.047825 3C 1f-2 0.017195 0.005898 0.007092 0.008575 -0.017258 -0.025676 3C 1f+3 0.032043 -0.041817 -0.033529 -0.091890 0.080399 0.138502 3C 1f-3 0.043365 0.049668 0.120166 0.007865 -0.099453 -0.081214 4C 1s 0.003767 0.003338 -0.004228 -0.001288 -0.004270 0.004459 4C 2s 0.015014 0.007036 -0.017318 -0.004852 -0.014588 0.018263 4C 3s -0.383821 -0.233532 0.380956 0.076496 -0.037266 -0.535103 4C 4s 1.978915 1.500351 -2.282950 -0.325527 0.619663 2.668326 4C 5s -0.318628 -0.188258 0.643704 -0.385177 0.202793 -0.922413 4C 1pz 0.137562 0.118802 -0.193955 0.016148 -0.000621 0.120635 4C 1px -0.111326 -0.037399 0.002125 -0.030968 0.027396 -0.012633 4C 1py 0.030539 0.053842 -0.119761 -0.004156 0.011836 0.076371 4C 2pz -1.382314 -1.847915 2.706059 0.047280 0.433344 -1.509125 4C 2px -0.265867 -0.112825 0.040765 -0.023242 -0.064500 -0.094572 4C 2py -0.915363 -1.120449 1.646009 -0.015851 0.181413 -0.961674 4C 3pz 0.279295 -1.395905 -0.159680 0.082746 -0.557611 -0.174599 4C 3px -1.128207 -0.815223 0.272613 -0.082428 0.259829 -0.190491 4C 3py -0.216555 -1.246160 0.435910 -0.031673 -0.382284 -0.282749 4C 1dz2 0.204742 0.177780 -0.105677 0.037614 -0.033723 0.089876 4C 1dxz -0.101927 -0.134040 0.078859 -0.102769 -0.016486 0.013489 4C 1dyz 0.008419 0.000398 -0.112900 -0.101265 -0.169038 0.068279 4C 1dx2y2 -0.005200 0.038641 -0.144911 -0.168492 -0.223104 0.104799 4C 1dxy 0.053351 0.006278 0.073250 0.186367 0.166776 -0.151220 4C 2dz2 0.156401 0.180085 -0.382581 -0.091827 0.123039 0.373727 4C 2dxz 0.332718 0.696755 -0.917425 0.069716 -0.275405 0.261985 4C 2dyz 0.568444 0.579804 -0.752581 0.071140 0.225292 0.598198 4C 2dx2y2 -0.280078 -0.504477 0.878099 0.118810 0.204399 -0.462470 4C 2dxy -0.028944 0.149389 -0.356235 -0.170190 -0.220322 0.235739 4C 1f0 -0.051018 -0.010713 -0.079865 -0.080094 -0.070233 0.028966 4C 1f+1 0.099317 0.099201 -0.072155 0.054657 -0.018412 0.003231 4C 1f-1 -0.081182 -0.280965 0.144231 0.017449 0.026510 -0.039978 4C 1f+2 -0.022023 -0.003337 0.041089 0.032293 0.071619 0.009135 4C 1f-2 -0.027121 -0.044511 -0.007359 -0.032358 -0.069788 -0.002800 4C 1f+3 -0.073620 -0.107440 0.052640 -0.078867 -0.046968 0.027972 4C 1f-3 -0.054362 -0.041242 0.028242 -0.006432 -0.012322 -0.021464 5C 1s 0.001287 0.003077 0.000463 -0.001622 -0.003258 0.000366 5C 2s 0.004527 0.010348 0.001159 -0.006236 -0.006813 0.005664 5C 3s 0.214509 0.051621 0.363810 0.281051 0.112160 -0.262023 5C 4s -1.350063 -0.660548 -1.484996 -1.263035 -0.645331 1.103591 5C 5s -0.704872 0.039056 -1.567494 0.171807 0.212443 -0.293313 5C 1pz -0.031824 -0.012781 0.069608 -0.024255 -0.044713 0.031205 5C 1px -0.022439 0.003344 -0.050899 0.001004 0.001103 0.010891 5C 1py 0.035025 0.019131 -0.074366 0.016021 0.048756 -0.024799 5C 2pz 0.457018 -0.159552 -0.549597 0.315905 1.010540 0.054021 5C 2px -0.364055 -0.069616 -0.771580 -0.055735 0.476312 0.151531 5C 2py -0.411329 0.150946 0.817062 -0.376227 -1.290963 -0.117730 5C 3pz 0.137756 0.220059 0.224649 -0.270599 0.874513 0.945716 5C 3px -0.410511 0.043545 -0.585944 0.024197 0.822476 0.572977 5C 3py -0.129167 -0.399292 0.093695 0.227502 -1.451669 -1.385436 5C 1dz2 0.095555 -0.160576 0.005372 -0.276364 -0.061220 0.172813 5C 1dxz -0.105619 0.149524 -0.066155 0.361878 0.142319 -0.234947 5C 1dyz 0.009516 -0.040841 -0.093555 -0.014510 0.032820 -0.023575 5C 1dx2y2 0.089393 0.017882 0.137833 0.061968 -0.023312 -0.087916 5C 1dxy -0.128795 0.186567 -0.020404 0.285350 0.001879 -0.279866 5C 2dz2 0.129406 0.190152 0.357819 0.532538 -0.003801 -0.396296 5C 2dxz -0.139295 -0.107764 0.227327 -0.629909 -0.645785 0.213274 5C 2dyz -0.009310 0.202506 -0.039181 0.110412 0.203214 -0.018570 5C 2dx2y2 -0.364598 0.056643 -0.871709 -0.177424 0.403951 0.335109 5C 2dxy 0.692431 -0.297913 0.120877 0.021556 0.493772 0.188616 5C 1f0 -0.052888 0.108868 0.102851 0.133569 -0.158384 -0.190504 5C 1f+1 0.122888 -0.023226 0.164471 -0.056665 -0.043994 -0.024851 5C 1f-1 -0.020440 -0.026332 0.007555 -0.100379 -0.090855 0.014581 5C 1f+2 -0.034686 -0.037315 0.009896 -0.044436 -0.102672 -0.075272 5C 1f-2 -0.021139 -0.020216 -0.015029 0.065853 0.010903 -0.057423 5C 1f+3 0.001027 0.102092 0.048741 0.196091 0.095482 -0.108510 5C 1f-3 -0.104881 -0.007341 -0.136592 0.031521 0.071125 0.027542 6C 1s -0.001259 0.003090 -0.000436 0.001595 -0.003276 0.000376 6C 2s -0.004423 0.010393 -0.001073 0.006161 -0.006880 0.005699 6C 3s -0.214618 0.056208 -0.362818 -0.279321 0.114991 -0.263716 6C 4s 1.346722 -0.682528 1.476677 1.254564 -0.658381 1.111154 6C 5s 0.704189 0.019295 1.567686 -0.169310 0.211147 -0.291523 6C 1pz -0.031749 0.012371 0.069758 -0.023820 0.044840 -0.031224 6C 1px -0.022506 -0.002667 -0.050916 0.001049 -0.000817 -0.011033 6C 1py 0.034910 -0.018683 -0.074556 0.015579 -0.048859 0.024771 6C 2pz 0.458390 0.161054 -0.548246 0.308687 -1.014575 -0.052459 6C 2px -0.363214 0.079037 -0.770818 -0.058317 -0.474221 -0.152913 6C 2py -0.412720 -0.155295 0.815730 -0.367249 1.295269 0.116190 6C 3pz 0.134572 -0.223892 0.223338 -0.273280 -0.873077 -0.946134 6C 3px -0.411555 -0.035295 -0.585886 0.020454 -0.822561 -0.572711 6C 3py -0.124028 0.399814 0.096448 0.232639 1.450048 1.386538 6C 1dz2 -0.096609 -0.159459 -0.007053 0.275404 -0.063868 0.174364 6C 1dxz 0.106553 0.147724 0.067802 -0.360031 0.145909 -0.236960 6C 1dyz -0.009813 -0.041587 0.093152 0.014897 0.032804 -0.023478 6C 1dx2y2 -0.089284 0.019695 -0.137551 -0.061762 -0.022630 -0.088335 6C 1dxy 0.129964 0.185044 0.022401 -0.284419 0.004347 -0.281310 6C 2dz2 -0.128275 0.193697 -0.355562 -0.531189 0.002354 -0.399975 6C 2dxz 0.138755 -0.106251 -0.228640 0.624441 -0.653401 0.217286 6C 2dyz 0.010547 0.201971 0.041263 -0.109190 0.203082 -0.018480 6C 2dx2y2 0.365067 0.046392 0.871811 0.178842 0.400771 0.337353 6C 2dxy -0.694486 -0.291522 -0.123628 -0.018207 0.496034 0.187737 6C 1f0 -0.053508 -0.109227 0.101693 0.134139 0.157175 0.191294 6C 1f+1 0.123092 0.020733 0.164633 -0.056504 0.044441 0.024678 6C 1f-1 -0.020194 0.026355 0.007839 -0.099663 0.091925 -0.015259 6C 1f+2 -0.034245 0.037406 0.010212 -0.043968 0.102995 0.075056 6C 1f-2 -0.020892 0.020592 -0.014870 0.065537 -0.011837 0.057946 6C 1f+3 0.000320 -0.102254 0.047638 0.195045 -0.097465 0.109635 6C 1f-3 -0.104839 0.009346 -0.136457 0.031090 -0.071293 -0.027474 7C 1s -0.003744 0.003328 0.004251 0.001228 -0.004273 0.004467 7C 2s -0.014966 0.006990 0.017350 0.004637 -0.014601 0.018293 7C 3s 0.382001 -0.233116 -0.382410 -0.073918 -0.037406 -0.535171 7C 4s -1.966751 1.495130 2.293305 0.315815 0.621115 2.668657 7C 5s 0.316158 -0.183596 -0.644187 0.390820 0.201332 -0.923424 7C 1pz 0.136535 -0.117960 -0.194874 0.016772 0.000393 -0.120773 7C 1px -0.111121 0.038194 0.002447 -0.031331 -0.026867 0.012416 7C 1py 0.030020 -0.052942 -0.120148 -0.003880 -0.011810 -0.076511 7C 2pz -1.367211 1.832193 2.720722 0.035575 -0.433584 1.512669 7C 2px -0.264972 0.114472 0.042022 -0.023442 0.065674 0.094454 7C 2py -0.906171 1.111450 1.655006 -0.022604 -0.180774 0.963585 7C 3pz 0.290504 1.394822 -0.146981 0.085253 0.557964 0.174669 7C 3px -1.122314 0.820636 0.279870 -0.086776 -0.259731 0.191658 7C 3py -0.206937 1.243272 0.447232 -0.031240 0.382494 0.283679 7C 1dz2 -0.203365 0.178272 0.107111 -0.038398 -0.033779 0.090010 7C 1dxz 0.101121 -0.133833 -0.080146 0.102761 -0.016452 0.013339 7C 1dyz -0.008233 -0.000426 0.112665 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0.041975 0.031357 0.057032 -0.009925 0.002332 2C 1py 0.169355 0.030982 -0.038769 -0.085383 -0.016272 -0.042682 2C 2pz -1.667288 -2.487085 2.547286 -0.620061 -1.568799 -1.485261 2C 2px -0.630386 0.513198 -0.094431 0.664289 0.466846 0.219225 2C 2py -0.079540 -0.878231 1.787244 -0.367304 -0.050434 -0.657991 2C 3pz 0.062578 0.251524 0.056897 -0.341357 -0.009916 -0.126348 2C 3px -0.013279 0.211808 -0.044251 0.061673 -0.137136 0.055073 2C 3py -0.092106 0.312131 0.157996 -0.071652 0.038905 0.005516 2C 1dz2 0.065870 0.183864 -0.064582 0.044348 0.135434 0.090043 2C 1dxz 0.053531 0.145775 -0.089403 0.094549 0.132719 0.094966 2C 1dyz 0.052354 -0.018471 -0.189629 -0.002342 -0.100912 -0.000002 2C 1dx2y2 -0.146382 -0.112076 0.074476 -0.020307 -0.085036 -0.059030 2C 1dxy -0.020181 -0.100345 0.071931 -0.010130 -0.041406 -0.052663 2C 2dz2 -0.051016 -0.610178 0.570461 -0.189113 -0.325047 -0.386250 2C 2dxz -0.288233 -0.248331 0.242165 -0.302075 -0.221093 -0.282634 2C 2dyz -0.183640 -0.327179 0.926002 -0.185146 -0.053773 -0.346230 2C 2dx2y2 0.609190 0.234449 -0.234092 0.047736 0.197044 0.160756 2C 2dxy -0.334376 0.169881 -0.096101 0.180705 0.019774 0.040825 2C 1f0 0.063707 -0.043359 0.036913 0.008611 -0.003616 0.008675 2C 1f+1 0.119186 -0.013079 0.033083 -0.075818 -0.058670 -0.047275 2C 1f-1 0.004983 0.118187 0.074791 -0.055092 0.033153 -0.040184 2C 1f+2 0.017918 -0.090487 0.038458 -0.039604 -0.068565 -0.016278 2C 1f-2 -0.036217 0.032919 0.055662 -0.061905 -0.075247 -0.068604 2C 1f+3 -0.008789 -0.055887 0.015583 -0.053966 -0.052137 -0.065582 2C 1f-3 0.043956 0.061503 0.020462 -0.022017 0.048181 -0.016425 3C 1s 0.001261 -0.001431 0.002182 -0.000619 0.001235 0.001241 3C 2s 0.006371 -0.002754 0.005806 -0.005133 0.008738 0.003931 3C 3s -0.167161 -0.162635 -0.288948 0.257412 -0.570645 0.067693 3C 4s 0.316310 0.522111 2.847793 -0.806689 2.763859 -0.493929 3C 5s 0.739748 0.247163 -0.004671 -0.394184 0.932224 -0.231084 3C 1pz -0.049621 -0.014684 -0.119144 0.076612 -0.045328 0.025215 3C 1px 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0.109192 -0.704318 0.099590 3C 2dx2y2 -0.358421 -0.258202 -0.438742 0.448485 -0.604305 0.080833 3C 2dxy -0.025085 -0.268186 -0.017958 0.161119 -0.552197 0.058813 3C 1f0 -0.039838 -0.018581 0.052854 0.025609 -0.097622 0.032571 3C 1f+1 0.021954 -0.084935 0.047322 0.036125 -0.017154 0.024280 3C 1f-1 -0.051726 0.015809 0.018035 0.030678 -0.052530 0.008689 3C 1f+2 0.019973 0.021203 -0.014230 -0.041525 0.014766 0.006329 3C 1f-2 -0.002804 0.018418 -0.034335 -0.008984 -0.078226 0.017610 3C 1f+3 -0.013812 -0.001648 0.071392 0.058777 0.081447 -0.010455 3C 1f-3 0.005926 0.034764 -0.180909 -0.013306 -0.017858 -0.013471 4C 1s 0.002984 0.006393 -0.003370 0.002149 0.003567 0.002408 4C 2s 0.011110 0.028627 -0.013581 0.004227 0.014732 0.008588 4C 3s -0.396786 -0.753041 0.641105 0.105946 -0.523205 -0.424591 4C 4s 2.023910 3.280797 -3.390673 -0.753273 2.219950 2.271630 4C 5s 0.441650 -0.573074 -0.572006 -0.030045 0.648489 0.464001 4C 1pz 0.060363 0.146049 -0.121317 0.015951 0.010835 0.047628 4C 1px -0.052750 -0.016140 -0.072011 0.000396 0.049565 0.036909 4C 1py 0.029129 0.081464 -0.067513 0.000721 0.059864 0.049279 4C 2pz -0.638069 -1.711609 2.160695 -0.907567 -0.700454 -0.986331 4C 2px -0.210255 0.263062 0.161331 0.096309 0.297238 -0.050657 4C 2py -0.475724 -0.989848 1.236296 -0.458954 -0.411083 -0.627480 4C 3pz -0.056355 1.100929 0.165618 -0.928393 -0.104267 0.028840 4C 3px 0.292766 0.260327 -0.069452 0.052723 0.953419 0.265437 4C 3py 0.125674 0.658722 -0.272413 -0.586929 0.351716 0.005949 4C 1dz2 -0.034341 0.256213 -0.029311 0.009505 0.159561 0.041017 4C 1dxz 0.175016 -0.042353 0.054355 -0.108718 0.051715 -0.026903 4C 1dyz 0.154850 0.036101 -0.009068 -0.103512 -0.096674 -0.102242 4C 1dx2y2 0.192173 -0.080821 0.005484 -0.091074 -0.033317 -0.062810 4C 1dxy -0.196020 0.146325 -0.037549 0.238703 0.100589 0.139152 4C 2dz2 0.590932 -0.220097 -0.458041 0.000916 -0.270863 0.214331 4C 2dxz -0.494231 0.660615 -0.689236 0.536682 0.158186 0.211182 4C 2dyz 0.193042 0.685695 -0.893875 0.268184 0.537892 0.582782 4C 2dx2y2 -0.322325 -0.125664 0.266693 -0.186325 -0.012291 -0.132916 4C 2dxy 0.071656 0.391263 -0.236948 -0.239352 0.228979 0.035602 4C 1f0 0.078181 0.004003 0.113701 -0.043320 -0.004044 0.017064 4C 1f+1 -0.092682 -0.043478 0.066472 0.082238 0.025454 -0.029960 4C 1f-1 -0.044444 0.087614 0.126192 -0.020757 0.063708 -0.048495 4C 1f+2 0.058149 -0.027418 0.015202 0.004617 0.099681 0.032270 4C 1f-2 0.027281 0.033022 0.014717 -0.069830 -0.034067 -0.038594 4C 1f+3 0.146621 -0.058191 0.045067 -0.080426 0.017585 -0.023761 4C 1f-3 0.028387 -0.184847 0.026103 -0.007638 -0.140929 -0.051140 5C 1s -0.001162 -0.003093 -0.006118 0.005042 -0.003105 0.000980 5C 2s -0.003989 -0.011623 -0.023258 0.016715 -0.011689 0.003615 5C 3s 0.094497 0.305639 0.173671 -0.120880 0.574779 -0.324528 5C 4s -0.597938 -1.311719 -0.839325 0.261202 -3.312896 1.605660 5C 5s -0.406656 -0.521449 1.319369 -0.419128 -0.449642 0.650411 5C 1pz -0.004118 -0.037747 -0.119401 0.082380 -0.119154 0.007475 5C 1px -0.061569 0.007397 -0.075759 0.008428 -0.079997 0.000576 5C 1py 0.017808 0.035518 0.117785 -0.071418 0.138145 0.000708 5C 2pz 0.579441 0.441790 1.892655 -1.248726 1.853153 -0.067163 5C 2px -0.211358 -0.048145 0.984357 -0.069006 0.846918 -0.059117 5C 2py -0.610808 -0.448425 -2.286440 1.346405 -2.202280 0.052620 5C 3pz 0.243778 -0.216080 0.033852 -0.093960 0.400472 0.216813 5C 3px 0.071198 -0.101412 0.385950 0.089604 -0.432742 -0.074647 5C 3py -0.109843 0.287080 -0.289280 0.007392 -0.088082 -0.171321 5C 1dz2 -0.090424 0.114758 0.163618 0.015354 0.065218 0.037118 5C 1dxz 0.157743 -0.084850 0.088527 -0.159912 0.077535 -0.047874 5C 1dyz 0.040886 0.071741 0.145927 -0.161642 0.032068 0.053294 5C 1dx2y2 0.012992 0.096360 -0.011811 -0.038780 -0.001415 -0.048419 5C 1dxy 0.028031 -0.051213 -0.081848 -0.127930 0.036851 -0.056844 5C 2dz2 0.363710 0.003156 -0.449264 -0.148469 -0.141428 -0.106706 5C 2dxz -0.674356 -0.035539 -0.964404 0.769829 -0.736537 0.010423 5C 2dyz -0.189368 -0.001152 0.326188 0.170937 0.776472 -0.281816 5C 2dx2y2 -0.215055 -0.249157 0.765705 -0.049517 0.601901 0.118910 5C 2dxy 0.549430 0.426408 0.817117 -0.489762 0.701160 -0.027644 5C 1f0 0.006082 -0.041981 -0.127688 -0.022755 -0.066693 0.014139 5C 1f+1 -0.019359 0.108166 -0.011719 0.029300 0.033585 -0.074935 5C 1f-1 -0.074084 0.000662 -0.046870 0.067138 -0.084406 0.003951 5C 1f+2 -0.011438 0.041953 0.017218 -0.019803 -0.064035 -0.011443 5C 1f-2 0.090216 0.031126 0.048040 -0.068501 -0.090136 0.029952 5C 1f+3 0.084339 0.021903 -0.061997 -0.059534 0.022520 -0.052847 5C 1f-3 0.003145 -0.026188 0.161888 -0.018201 -0.005720 0.015330 6C 1s 0.001136 -0.003148 0.006083 0.005045 0.003107 -0.000941 6C 2s 0.003905 -0.011836 0.023129 0.016726 0.011700 -0.003451 6C 3s -0.092484 0.306984 -0.170410 -0.120746 -0.575312 0.319188 6C 4s 0.588738 -1.317349 0.825246 0.261499 3.315547 -1.580423 6C 5s 0.409037 -0.508280 -1.324076 -0.419922 0.450937 -0.650850 6C 1pz -0.003708 0.038770 -0.118965 -0.082466 -0.119178 0.006908 6C 1px -0.061526 -0.006844 -0.075824 -0.008679 -0.079951 0.000553 6C 1py 0.017378 -0.036503 0.117371 0.071614 0.138159 0.001623 6C 2pz 0.572674 -0.457546 1.887198 1.251571 1.853280 -0.056707 6C 2px -0.213343 0.039869 0.984659 0.070328 0.846875 -0.054985 6C 2py -0.602582 0.467535 -2.280785 -1.349997 -2.202376 0.038383 6C 3pz 0.242509 0.216865 0.035338 0.094568 0.400671 0.213917 6C 3px 0.068990 0.097595 0.386633 -0.089191 -0.432157 -0.072195 6C 3py -0.107197 -0.284867 -0.291331 -0.008167 -0.088523 -0.168997 6C 1dz2 0.089522 0.116091 -0.162487 0.015080 -0.065462 -0.036045 6C 1dxz -0.156168 -0.084025 -0.089233 -0.159890 -0.077279 0.047325 6C 1dyz -0.040533 0.073049 -0.145147 -0.161828 -0.032021 -0.053885 6C 1dx2y2 -0.012797 0.096288 0.012777 -0.038603 0.001283 0.048224 6C 1dxy -0.027131 -0.051859 0.081382 -0.127557 -0.036555 0.056971 6C 2dz2 -0.362058 -0.000717 0.449325 -0.147941 0.141628 0.103781 6C 2dxz 0.669311 -0.043721 0.963379 0.771363 0.736222 -0.004792 6C 2dyz 0.190580 0.001368 -0.326062 0.170819 -0.776760 0.278662 6C 2dx2y2 0.215976 -0.242617 -0.767936 -0.050601 -0.601581 -0.119582 6C 2dxy -0.546493 0.433130 -0.812416 -0.491689 -0.701874 0.020768 6C 1f0 0.006289 0.043044 -0.127243 0.022430 -0.066903 0.013550 6C 1f+1 -0.019246 -0.108026 -0.012762 -0.029389 0.033801 -0.074393 6C 1f-1 -0.073532 -0.000374 -0.046804 -0.067192 -0.084401 0.004138 6C 1f+2 -0.011241 -0.042209 0.016812 0.019734 -0.063976 -0.011522 6C 1f-2 0.089848 -0.031659 0.047721 0.068625 -0.090133 0.030722 6C 1f+3 0.083384 -0.021380 -0.062255 0.059436 0.022545 -0.051621 6C 1f-3 0.002883 0.024690 0.162120 0.018273 -0.005744 0.015623 7C 1s -0.003015 0.006352 0.003423 0.002141 -0.003569 -0.002474 7C 2s -0.011225 0.028463 0.013823 0.004197 -0.014746 -0.008841 7C 3s 0.398012 -0.745705 -0.647809 0.106646 0.523869 0.430409 7C 4s -2.027792 3.243035 3.420119 -0.756804 -2.222743 -2.298319 7C 5s -0.437926 -0.580744 0.566720 -0.030822 -0.648252 -0.464146 7C 1pz 0.060743 -0.144913 -0.122646 -0.015827 0.010993 0.048622 7C 1px -0.052896 0.016923 -0.071857 -0.000423 0.049545 0.036832 7C 1py 0.029309 -0.080730 -0.068262 -0.000592 0.059923 0.049700 7C 2pz -0.645219 1.690513 2.175568 0.905221 -0.702634 -0.999574 7C 2px -0.209236 -0.263655 0.159240 -0.096177 0.297452 -0.050138 7C 2py -0.479410 0.977879 1.245071 0.457423 -0.412267 -0.634342 7C 3pz -0.054419 -1.103145 0.155485 0.927148 -0.104067 0.028570 7C 3px 0.291591 -0.256851 -0.071356 -0.050478 0.953283 0.267106 7C 3py 0.126820 -0.655405 -0.278315 0.586686 0.351709 0.006929 7C 1dz2 0.033799 0.255681 0.031734 0.009450 -0.159755 -0.041349 7C 1dxz -0.175012 -0.042123 -0.054674 -0.109004 -0.051483 0.026304 7C 1dyz -0.155666 0.036025 0.009343 -0.103588 0.096891 0.100430 7C 1dx2y2 -0.193265 -0.080749 -0.006250 -0.091361 0.033742 0.061719 7C 1dxy 0.196788 0.145839 0.038834 0.238627 -0.101063 -0.137956 7C 2dz2 -0.590624 -0.224116 0.455862 0.000144 0.271099 -0.217094 7C 2dxz 0.490964 0.654396 0.694833 0.537132 -0.159420 -0.212902 7C 2dyz -0.193946 0.676481 0.900007 0.267402 -0.538982 -0.586148 7C 2dx2y2 0.324374 -0.123157 -0.267643 -0.185281 0.012101 0.136049 7C 2dxy -0.073545 0.388524 0.240458 -0.239202 -0.229160 -0.038722 7C 1f0 0.078560 -0.004959 0.113639 0.043552 -0.004164 0.017205 7C 1f+1 -0.092621 0.042701 0.066902 -0.082240 0.025384 -0.030451 7C 1f-1 -0.044607 -0.088625 0.125420 0.020756 0.063775 -0.048687 7C 1f+2 0.057768 0.027476 0.015437 -0.004441 0.099625 0.031773 7C 1f-2 0.027590 -0.033182 0.014427 0.069788 -0.034127 -0.038707 7C 1f+3 0.146763 0.057963 0.045594 0.080677 0.017298 -0.022971 7C 1f-3 0.028172 0.184349 0.027844 0.007633 -0.141208 -0.051667 8C 1s -0.001251 -0.001411 -0.002195 -0.000621 -0.001231 -0.001276 8C 2s -0.006341 -0.002709 -0.005827 -0.005147 -0.008725 -0.004024 8C 3s 0.165620 -0.164780 0.287078 0.257986 0.570748 -0.064412 8C 4s -0.306442 0.546465 -2.841194 -0.809544 -2.765023 0.470594 8C 5s -0.736449 0.244904 0.008210 -0.395901 -0.933353 0.233675 8C 1pz -0.048898 0.015826 -0.118927 -0.076628 -0.045304 0.023830 8C 1px -0.013700 0.097767 0.089044 -0.106794 -0.047749 0.039122 8C 1py 0.015572 -0.067688 0.166872 0.038126 0.114924 -0.007720 8C 2pz 0.686559 -0.812317 1.007138 1.060863 1.965525 -0.237145 8C 2px -0.684212 0.513156 1.647297 -0.461098 0.788857 0.021644 8C 2py -0.880739 0.801452 -1.978267 -1.598258 -2.681150 0.457188 8C 3pz 0.093326 -0.021466 0.092979 0.041715 -0.025550 -0.062022 8C 3px -0.075837 0.138711 -0.172669 -0.253866 0.044119 0.076299 8C 3py -0.107493 0.040524 0.005074 -0.073869 -0.236052 0.075186 8C 1dz2 0.048981 -0.022496 -0.073765 0.044366 -0.042519 0.014166 8C 1dxz 0.072709 -0.103978 -0.003088 0.142729 0.153449 -0.030949 8C 1dyz 0.042038 -0.010813 -0.203289 -0.035221 -0.133777 -0.009604 8C 1dx2y2 -0.065728 0.102381 -0.072402 -0.141370 -0.157795 0.036940 8C 1dxy -0.042727 0.026882 0.040101 -0.067174 -0.077381 -0.010696 8C 2dz2 -0.140077 0.098450 -0.034384 -0.138600 0.011854 0.008206 8C 2dxz -0.270602 0.203823 -0.059672 -0.490385 -0.603542 0.151546 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0.085969 0.096477 2C 3pz 0.013054 0.161616 0.109988 -0.118045 0.495758 0.155681 2C 3px 0.024717 0.133999 0.185737 0.158264 -0.153821 -0.029544 2C 3py -0.006301 0.067714 0.165417 -0.207273 0.234260 -0.092728 2C 1dz2 0.059279 -0.093716 -0.032115 -0.119928 0.065810 -0.133489 2C 1dxz 0.044717 -0.040074 -0.038563 -0.086435 -0.036208 -0.161562 2C 1dyz 0.043706 -0.018235 -0.037664 0.089876 -0.029678 0.034075 2C 1dx2y2 -0.063273 0.066041 0.028016 0.027995 0.025707 0.100721 2C 1dxy -0.043711 -0.003135 0.024522 0.015540 -0.016633 0.032966 2C 2dz2 -0.196898 0.204462 0.168301 0.051625 0.245678 0.275102 2C 2dxz -0.077194 0.186988 -0.163667 0.413927 0.028639 0.428230 2C 2dyz -0.223301 0.106113 0.051943 -0.019873 0.292642 0.088366 2C 2dx2y2 0.195999 -0.294573 0.010322 0.036632 -0.252581 -0.289199 2C 2dxy -0.035440 0.221244 -0.114555 0.139461 -0.193146 -0.064190 2C 1f0 0.002974 0.012676 0.026634 -0.019401 -0.022294 -0.013613 2C 1f+1 0.043856 -0.021724 -0.001834 0.031745 0.008064 0.020375 2C 1f-1 0.046968 -0.034961 -0.066947 -0.027143 0.111684 -0.065524 2C 1f+2 0.002953 -0.022282 0.022396 0.054191 -0.020748 0.051887 2C 1f-2 -0.002446 0.014866 -0.047337 0.071205 0.018382 0.028513 2C 1f+3 -0.000449 0.028434 -0.031455 0.082600 0.033064 0.076401 2C 1f-3 0.008805 -0.003159 0.022153 -0.077888 0.097660 -0.032945 3C 1s 0.001709 -0.004063 0.003533 0.002855 -0.004131 0.000624 3C 2s 0.004807 -0.009717 0.013491 0.012623 -0.010629 0.001973 3C 3s -0.143327 0.319216 -0.300606 -0.363849 0.304402 -0.446660 3C 4s 0.964997 -2.589874 1.410892 1.288313 -2.861381 2.530099 3C 5s -0.231473 0.304420 0.714183 -0.162436 0.463514 1.464783 3C 1pz -0.062313 0.154967 -0.055303 -0.064279 0.092337 -0.091506 3C 1px 0.003163 -0.037920 0.051763 -0.141733 -0.117710 -0.085773 3C 1py 0.061785 -0.147652 0.107159 0.028490 -0.187668 0.168852 3C 2pz 0.530908 -0.886184 1.174691 0.930689 -0.809394 1.645474 3C 2px 0.455217 -1.106093 0.321515 0.174366 -2.063277 0.046734 3C 2py -0.607715 1.514226 -1.059205 -1.540156 1.184296 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0.020403 -0.019385 0.015900 -0.015811 -0.015400 3C 1f+2 -0.014725 0.012631 0.013867 0.056311 0.024763 0.009121 3C 1f-2 0.000486 0.007635 0.001833 -0.011775 0.034280 -0.014422 3C 1f+3 -0.013091 -0.007374 0.008273 -0.117856 -0.037113 0.064029 3C 1f-3 -0.020095 0.133626 -0.096679 0.085071 0.153950 -0.065763 4C 1s 0.003828 -0.005288 -0.003542 -0.000873 -0.002635 -0.007078 4C 2s 0.015075 -0.016824 -0.010729 -0.005233 -0.006489 -0.024725 4C 3s -0.367192 0.176809 0.199804 0.357612 0.274414 0.351261 4C 4s 1.719120 -0.693783 -0.897311 -1.571309 -1.478822 -1.733552 4C 5s 0.066275 0.085024 -0.456730 -0.026445 -1.563539 -0.448313 4C 1pz 0.057655 -0.037213 -0.015734 -0.038945 0.022730 -0.039562 4C 1px -0.006269 -0.007327 0.001279 0.055146 0.055707 -0.008119 4C 1py 0.022278 -0.032446 -0.006444 -0.015743 0.028076 -0.046577 4C 2pz -0.753538 0.752719 0.334028 0.070320 0.549268 0.886667 4C 2px 0.080325 0.199779 -0.886810 0.081552 -0.495190 -0.280980 4C 2py -0.352548 0.582247 -0.170349 0.185620 0.091422 0.522315 4C 3pz 0.085355 0.555994 0.666314 -0.428807 0.881667 0.150106 4C 3px 0.082191 -0.197657 -0.333365 -0.883452 0.498888 -0.511786 4C 3py 0.142323 0.364084 0.171246 -0.322439 0.685622 0.038155 4C 1dz2 0.022199 0.015138 -0.134338 -0.042586 0.031669 -0.167847 4C 1dxz 0.029627 -0.096819 0.043108 -0.087604 0.037921 0.007330 4C 1dyz 0.112426 -0.106666 -0.021385 0.061068 0.116801 0.019357 4C 1dx2y2 0.065822 -0.169080 0.005539 0.124509 -0.070770 -0.086556 4C 1dxy -0.083807 0.085457 0.062491 -0.183486 0.128831 -0.166630 4C 2dz2 0.123360 -0.398429 0.558131 -0.252692 0.214760 0.164875 4C 2dxz 0.147585 0.212039 -0.733572 0.596939 -0.772206 -0.379068 4C 2dyz 0.190721 -0.125097 -0.066387 -0.296960 -0.341167 -0.318252 4C 2dx2y2 -0.147600 0.493123 -0.005699 -0.162105 0.028914 0.316274 4C 2dxy 0.244531 0.083787 -0.587515 0.334267 -0.603482 -0.022298 4C 1f0 0.007087 -0.060615 -0.009052 0.032322 -0.044299 -0.070015 4C 1f+1 -0.032912 -0.013789 -0.018810 0.040304 -0.029920 -0.097682 4C 1f-1 -0.016777 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0.068153 -0.021243 0.052861 -0.012222 -0.046165 5C 1f+2 -0.015158 -0.045661 0.032815 0.056346 -0.053499 0.031341 5C 1f-2 0.036707 -0.073731 0.064741 -0.086106 0.048344 0.043842 5C 1f+3 0.054977 -0.128128 -0.010174 0.077001 0.003555 0.049392 5C 1f-3 0.016537 -0.014563 -0.023882 -0.061746 -0.004813 -0.000551 6C 1s -0.001533 0.003814 0.005709 0.006201 0.004617 -0.009196 6C 2s -0.006548 0.017180 0.019021 0.024420 0.019459 -0.032274 6C 3s 0.206388 -0.613900 -0.285024 -0.743298 -0.560151 0.778462 6C 4s -0.961702 2.953528 1.414430 3.219616 2.467141 -3.651298 6C 5s 0.060516 -0.198085 0.076602 0.473450 -0.858608 -0.841053 6C 1pz 0.024464 -0.060462 -0.050630 -0.077865 -0.073550 0.077899 6C 1px 0.002461 -0.008542 -0.034376 0.033704 -0.027381 -0.018077 6C 1py -0.045466 0.077301 0.069285 0.077842 0.097806 -0.067191 6C 2pz -0.452982 1.097414 1.101505 0.504583 1.081654 -1.396811 6C 2px -0.243348 0.221076 -0.255376 0.128133 0.834694 0.101593 6C 2py 0.669172 -1.286933 -1.168496 -0.558891 -1.398337 1.480722 6C 3pz 0.201372 -0.133133 0.413171 -0.219758 0.134042 -0.439523 6C 3px -0.091635 0.208120 -0.154535 -0.909229 0.230108 -0.278585 6C 3py -0.182338 0.163525 -0.399744 0.269032 -0.037627 0.669372 6C 1dz2 -0.066164 0.085387 0.026478 0.011300 -0.084475 0.069907 6C 1dxz 0.018207 -0.123261 -0.023427 0.026030 0.100996 0.067752 6C 1dyz 0.036147 -0.025168 -0.122196 -0.076920 -0.026091 0.065020 6C 1dx2y2 -0.006141 -0.072115 -0.008921 -0.096177 -0.031181 0.073254 6C 1dxy 0.004970 0.007013 0.090575 -0.202404 0.115133 -0.079550 6C 2dz2 0.139592 -0.326683 -0.237783 -0.026001 0.225574 0.157384 6C 2dxz -0.230412 0.715011 0.657291 -0.066321 0.206823 -0.753676 6C 2dyz 0.128265 -0.355295 0.103229 -0.578246 -0.684957 0.244951 6C 2dx2y2 0.073398 0.089780 -0.096903 -0.152061 -0.492733 -0.117862 6C 2dxy 0.271517 -0.718158 -0.951311 0.196196 -0.445159 1.108802 6C 1f0 0.016117 -0.053676 -0.097075 0.142092 -0.056616 0.141753 6C 1f+1 -0.019932 0.038196 -0.048615 0.000454 0.050607 -0.072087 6C 1f-1 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0.016123 -0.015377 0.025087 -0.100202 -0.166571 0.004764 7C 1f+2 0.044328 0.043709 0.054957 -0.143736 -0.063317 0.019632 7C 1f-2 0.002710 0.004467 -0.058712 0.057013 0.023301 0.006969 7C 1f+3 -0.052636 0.059761 -0.004322 -0.012013 -0.084581 -0.013349 7C 1f-3 0.041946 0.080977 0.076644 0.034714 -0.091660 -0.026635 8C 1s 0.001692 -0.004060 -0.003525 -0.002830 -0.004150 0.000839 8C 2s 0.004756 -0.009713 -0.013468 -0.012562 -0.010707 0.002885 8C 3s -0.144641 0.319647 0.299851 0.362090 0.306809 -0.453361 8C 4s 0.973235 -2.592247 -1.404962 -1.270545 -2.871206 2.521998 8C 5s -0.226806 0.302579 -0.714283 0.159674 0.463604 1.468698 8C 1pz 0.062653 -0.155038 -0.055061 -0.063760 -0.092809 0.093222 8C 1px -0.002614 0.037868 0.051625 -0.142548 0.116817 0.083401 8C 1py -0.062000 0.147764 0.106769 0.027310 0.188000 -0.170096 8C 2pz -0.536152 0.888088 1.172455 0.926103 0.815197 -1.693146 8C 2px -0.454929 1.106122 0.318403 0.160845 2.065250 -0.042549 8C 2py 0.615738 -1.516464 -1.056125 -1.533661 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9C 1f-1 -0.047488 0.035035 -0.066880 -0.026348 -0.111741 0.068964 9C 1f+2 -0.003180 0.022352 0.022372 0.054134 0.021108 -0.053525 9C 1f-2 0.001573 -0.014790 -0.047304 0.071352 -0.017846 -0.024943 9C 1f+3 -0.000410 -0.028328 -0.031394 0.082867 -0.032471 -0.072832 9C 1f-3 -0.009056 0.003214 0.022246 -0.077231 -0.097966 0.037176 10H 1s -0.076616 0.052377 0.073761 0.059138 0.040452 0.156016 10H 2s -0.251268 0.263774 -0.006513 0.420543 0.647824 1.198134 10H 3s 0.062499 -0.082478 -0.193760 -0.060248 -0.127652 -0.227551 10H 1pz 0.072348 -0.064373 -0.038993 -0.011797 0.206848 0.097116 10H 1px 0.108221 -0.142572 0.004292 -0.106126 -0.015720 -0.246079 10H 1py 0.082447 -0.102285 0.010320 -0.093162 0.150049 -0.033349 11H 1s -0.029249 0.059840 -0.014117 0.015795 -0.032888 0.019493 11H 2s -0.187384 0.540933 0.035934 -0.518389 0.060216 -0.201036 11H 3s 0.114327 -0.045875 -0.094533 0.286132 -0.262341 -0.201802 11H 1pz 0.084892 0.005841 -0.102895 -0.152139 0.022516 -0.213937 11H 1px -0.101072 0.172014 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0.096704 -0.032702 -0.001238 0.081050 4C 1s 0.000565 0.004040 0.003673 0.002836 -0.000737 -0.001758 4C 2s 0.006941 0.013120 0.013586 0.009802 -0.003225 -0.009249 4C 3s -0.778281 -0.118815 -0.540243 -0.645831 0.003000 0.406084 4C 4s 2.931784 0.258412 2.455696 2.997853 0.083490 -1.743246 4C 5s 0.820634 0.203985 0.565431 1.126060 0.106556 0.291993 4C 1pz -0.077607 -0.027784 0.015932 0.012768 -0.016248 -0.050732 4C 1px -0.004923 -0.002597 -0.032925 0.012724 -0.007533 0.037713 4C 1py -0.031639 0.018838 -0.000398 -0.024609 0.006660 0.022598 4C 2pz 1.487867 0.443229 -0.540393 0.026987 0.203154 0.316709 4C 2px 0.307556 0.018235 0.047441 -0.451803 -0.348109 -0.841176 4C 2py 0.920954 0.081194 -0.286672 -0.056170 -0.071245 -0.273852 4C 3pz 1.533642 -0.330325 -0.105414 0.047304 0.122745 -0.922310 4C 3px 0.007243 -0.117349 -0.250623 -0.028694 -0.368838 -0.356946 4C 3py 1.059421 -0.466157 -0.094083 0.395671 -0.138791 -0.616583 4C 1dz2 0.175077 0.076322 -0.057128 -0.030777 -0.036874 0.043847 4C 1dxz 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5s 3.036782 -0.178087 1.163412 -1.284806 -0.093458 0.041356 3C 1pz -0.107361 0.069868 0.060354 0.024255 -0.087281 -0.023357 3C 1px -0.187930 -0.009946 -0.136882 0.085101 0.003086 -0.022151 3C 1py 0.153780 -0.039939 -0.065511 -0.024513 0.031296 0.029153 3C 2pz 1.988272 -1.037945 0.742190 -2.094302 -0.119087 0.558259 3C 2px 0.634632 -0.021557 0.208959 -0.210498 -0.022368 0.526603 3C 2py -2.927797 1.140384 -0.700498 0.864749 0.051552 -0.819642 3C 3pz 0.396238 -0.081344 0.178478 -0.235052 0.216945 0.089948 3C 3px 0.541806 -0.226458 0.025329 -0.010984 -0.314890 0.069299 3C 3py -0.620454 0.135982 -0.257322 0.064991 0.007679 -0.101711 3C 1dz2 0.173657 0.066997 -0.044027 0.370111 0.040233 0.030933 3C 1dxz -0.115257 0.014317 -0.106737 0.050117 0.054550 -0.010166 3C 1dyz 0.097474 0.032386 0.036661 -0.014321 0.005663 0.038050 3C 1dx2y2 0.036412 -0.030557 0.014162 0.008258 -0.005527 0.002603 3C 1dxy 0.065708 -0.023707 0.113890 -0.173281 -0.036935 0.020575 3C 2dz2 -0.073300 -0.107609 -0.026207 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4C 5s 1.154447 -1.752318 -0.067297 -0.592210 -0.621323 0.681836 4C 1pz 0.021777 0.028009 -0.027356 -0.009108 -0.054164 0.097734 4C 1px 0.003293 -0.006750 -0.008739 0.025849 0.021966 0.036569 4C 1py 0.021457 -0.033674 0.030407 -0.012793 -0.031722 -0.012036 4C 2pz -1.032804 1.467963 0.078466 0.636317 1.474674 -2.328555 4C 2px 0.023447 0.595693 0.059763 -0.352652 0.035686 -0.035150 4C 2py -0.614765 1.249476 -0.070241 0.255877 0.860013 -0.975912 4C 3pz -0.567741 1.163090 0.546433 -0.210577 -0.950878 -0.493147 4C 3px 0.153383 -0.162043 0.173522 -0.069020 0.336163 -0.167859 4C 3py -0.363375 0.639980 0.320912 -0.241337 -0.590424 -0.128386 4C 1dz2 0.015326 0.018100 -0.035592 0.002478 -0.019764 -0.313317 4C 1dxz 0.041609 -0.133795 0.078585 -0.002141 -0.064761 -0.293789 4C 1dyz -0.209694 0.215651 -0.141755 0.110715 0.269662 0.128974 4C 1dx2y2 0.000660 -0.166082 0.129549 0.051887 0.014101 -0.137578 4C 1dxy -0.019212 -0.012290 -0.067682 0.096411 0.161716 -0.017886 4C 2dz2 0.192101 -0.587119 0.081523 0.029104 0.010218 0.900198 4C 2dxz 0.206291 0.278029 -0.217667 -0.357724 -0.288096 1.083562 4C 2dyz 0.923174 -0.997870 0.085110 -0.523174 -1.076848 0.635304 4C 2dx2y2 -0.064595 0.397726 -0.089350 -0.222186 -0.338938 -0.126219 4C 2dxy 0.326485 0.028735 0.033810 -0.546920 -0.750181 0.359742 4C 1f0 -0.022951 -0.019095 0.078252 0.048646 0.106386 -0.178910 4C 1f+1 0.020721 -0.070582 0.029743 0.067798 0.094434 -0.110735 4C 1f-1 -0.062665 0.151039 -0.061058 0.071890 0.170471 -0.132519 4C 1f+2 0.105120 -0.151556 0.073775 -0.024021 -0.157496 -0.128900 4C 1f-2 -0.046130 0.038064 -0.025830 -0.031663 0.004986 -0.015419 4C 1f+3 -0.009472 -0.043444 -0.007797 0.070718 0.013399 -0.057277 4C 1f-3 -0.119929 0.014188 -0.003404 0.096533 0.210291 0.078198 5C 1s -0.007101 0.005871 0.003315 0.007198 0.000069 0.001566 5C 2s -0.023831 0.020421 0.013167 0.023431 -0.001133 0.003910 5C 3s 1.034700 -0.670225 -0.129752 -0.421146 -0.051011 0.226945 5C 4s -4.953692 3.060712 0.001468 1.904082 0.450246 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-0.283841 -0.400319 0.067642 -0.075035 5C 2dxz -0.685421 0.542142 0.171767 0.040771 -0.149684 -0.094563 5C 2dyz 1.237957 -0.311944 0.580153 -0.192143 -0.184835 0.565617 5C 2dx2y2 0.326569 0.229076 1.029654 -0.786898 -0.177662 0.343756 5C 2dxy 0.792070 -0.833230 -0.524151 -0.494812 0.145328 0.066750 5C 1f0 -0.075542 0.025165 -0.015821 0.094134 -0.023416 0.009850 5C 1f+1 0.066115 -0.043495 -0.084725 0.153382 -0.030561 -0.031334 5C 1f-1 -0.167795 0.031804 0.012240 -0.153008 -0.035254 -0.037753 5C 1f+2 -0.151182 -0.010132 -0.086786 0.062959 0.055151 -0.020637 5C 1f-2 -0.128070 -0.028807 -0.129179 -0.057814 0.033260 -0.070787 5C 1f+3 0.027021 -0.128332 0.028030 -0.094778 -0.002965 0.024097 5C 1f-3 -0.009901 0.022281 0.018665 0.101599 -0.028201 -0.048257 6C 1s -0.007089 0.005865 -0.003306 0.007173 -0.000556 0.001565 6C 2s -0.023788 0.020399 -0.013135 0.023436 -0.000458 0.003906 6C 3s 1.034596 -0.669897 0.127929 -0.416140 0.080579 0.225465 6C 4s -4.954874 3.060029 0.007145 1.867249 -0.584403 -1.512211 6C 5s -2.164555 0.678055 0.506629 0.677150 -0.589254 -0.583323 6C 1pz 0.036350 -0.019838 0.005529 0.036299 -0.009179 0.038067 6C 1px 0.045404 0.021089 -0.048748 -0.011287 0.007701 0.027383 6C 1py -0.023060 0.026621 0.026035 0.072918 -0.021066 -0.021998 6C 2pz -1.838145 0.726152 0.249361 0.562561 0.121196 -0.507787 6C 2px -0.911065 -0.382677 1.193006 0.482004 0.082627 -0.602405 6C 2py 2.118785 -0.775195 -0.640367 -1.265556 0.022175 0.597586 6C 3pz -1.283304 0.201988 0.449675 0.233135 -0.253523 0.007696 6C 3px -0.035834 0.101870 0.304609 0.101452 0.470673 -0.003284 6C 3py 1.398828 -0.262467 -0.472485 -0.617055 -0.125900 0.014799 6C 1dz2 0.155666 0.083149 0.053754 0.255184 -0.048805 0.022902 6C 1dxz 0.138516 -0.055723 -0.008939 0.208002 -0.117162 0.012620 6C 1dyz -0.235257 0.047170 0.052098 -0.143275 0.020805 -0.108270 6C 1dx2y2 0.033910 -0.046847 0.223133 0.328721 -0.060990 -0.034305 6C 1dxy -0.003017 0.108525 -0.096923 0.103571 -0.045295 0.008213 6C 2dz2 -0.137986 -0.420452 0.283233 -0.403097 -0.041110 -0.075624 6C 2dxz -0.685859 0.542824 -0.169976 0.049850 0.145451 -0.092888 6C 2dyz 1.238727 -0.311539 -0.581576 -0.179632 0.199374 0.563287 6C 2dx2y2 0.326574 0.230032 -1.028408 -0.774456 0.230127 0.342872 6C 2dxy 0.793349 -0.835145 0.521978 -0.501872 -0.110734 0.064706 6C 1f0 0.075802 -0.025453 -0.015841 -0.095411 -0.016999 -0.010040 6C 1f+1 -0.066176 0.043541 -0.084436 -0.155215 -0.020420 0.031543 6C 1f-1 0.167952 -0.031920 0.011849 0.150362 -0.045093 0.037601 6C 1f+2 0.151386 0.010029 -0.086805 -0.059197 0.059297 0.020267 6C 1f-2 0.128173 0.028922 -0.129274 0.059725 0.029545 0.070647 6C 1f+3 -0.027060 0.128250 0.028268 0.094254 -0.009311 -0.023778 6C 1f-3 0.009932 -0.022306 0.018676 -0.103159 -0.021331 0.048238 7C 1s 0.004565 -0.006239 0.003572 -0.001898 -0.004364 0.002587 7C 2s 0.016557 -0.020909 0.013152 -0.007483 -0.012096 0.010902 7C 3s -0.766243 0.756446 -0.137313 0.498470 -0.797289 -0.519952 7C 4s 3.565715 -3.422706 0.347924 -2.290696 4.124112 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0.005278 -0.001976 -0.008890 -0.000820 35O 1f+2 0.008248 -0.008251 -0.002419 0.000769 0.011680 0.018608 35O 1f-2 -0.007100 0.008871 0.003264 -0.000332 -0.011852 0.021777 35O 1f+3 0.008430 -0.021944 -0.023405 -0.007050 0.025551 -0.020321 35O 1f-3 0.005975 0.006055 0.008592 -0.015756 0.019632 0.024332 492 493 494 495 496 497 3.18539 3.20508 3.21386 3.21747 3.23061 3.23771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.013500 0.015316 0.004289 0.001157 -0.001759 0.007550 0Cr 2s -0.019490 0.026113 0.006911 0.002177 -0.004216 0.004764 0Cr 3s -0.230623 0.268280 0.074887 0.020694 -0.032858 0.119517 0Cr 4s 0.390242 -0.517836 -0.098833 -0.034426 0.079085 -0.047690 0Cr 5s -0.867409 1.628849 0.091002 0.002571 -0.369568 -1.017471 0Cr 6s 0.180248 -0.254895 0.125762 0.030974 -0.014831 0.189701 0Cr 1pz -0.001323 -0.023116 -0.006100 0.000103 0.020927 0.001133 0Cr 1px -0.006869 -0.009365 0.002980 -0.000402 0.002065 0.014891 0Cr 1py 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1Cr 2pz 0.005858 0.111199 -0.022829 0.002952 -0.096624 0.005274 1Cr 2px 0.031923 0.045775 0.014746 -0.002182 -0.009715 0.066982 1Cr 2py -0.097804 -0.051833 0.016915 0.001717 -0.052564 -0.023657 1Cr 3pz -0.009453 -0.332892 0.049580 -0.025669 0.239959 -0.023522 1Cr 3px -0.090423 -0.143005 -0.046377 0.009290 0.027520 -0.174018 1Cr 3py 0.282260 0.134028 -0.030445 -0.039186 0.094928 0.059723 1Cr 1dz2 0.040421 -0.064167 -0.020356 -0.019355 0.026687 -0.047632 1Cr 1dxz 0.055905 0.002314 0.013698 0.010120 -0.035619 -0.043651 1Cr 1dyz 0.012556 -0.006619 -0.006601 -0.005893 -0.013341 -0.050773 1Cr 1dx2y2 -0.048677 0.081638 0.051151 -0.002990 -0.016429 0.072581 1Cr 1dxy -0.078597 -0.006227 0.009135 0.024799 -0.038424 0.011561 1Cr 2dz2 -0.076658 0.155873 0.035875 0.029312 -0.086022 0.148948 1Cr 2dxz -0.112751 -0.043848 -0.040581 -0.017262 0.115695 0.099445 1Cr 2dyz -0.011036 0.002659 0.016086 -0.038921 0.014792 0.169172 1Cr 2dx2y2 0.077136 -0.188366 -0.114605 -0.002303 0.037666 -0.198274 1Cr 2dxy 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0.224732 0.095221 2C 2py 0.956796 -0.848938 -0.443810 0.000987 2.191222 0.034353 2C 3pz -0.210886 0.414937 -0.300704 -0.184195 0.266828 -0.260211 2C 3px 0.313544 -0.551890 0.229731 0.302469 0.216208 -0.039187 2C 3py 0.249476 0.154436 0.037966 0.081956 0.155955 -0.102145 2C 1dz2 0.016942 0.013798 0.032762 0.110576 0.019603 0.022718 2C 1dxz 0.016720 -0.011128 -0.006310 -0.015739 -0.028054 0.017344 2C 1dyz -0.087192 0.022360 0.028645 -0.053540 -0.215578 -0.028648 2C 1dx2y2 -0.030518 0.011003 -0.006286 0.012043 0.052913 -0.012806 2C 1dxy -0.080128 0.049383 -0.007555 0.052418 -0.004078 0.009500 2C 2dz2 0.182071 -0.288760 0.037298 0.093513 0.790130 -0.018055 2C 2dxz 0.041413 -0.088213 -0.316558 -0.470277 0.287007 -0.114884 2C 2dyz 0.672774 -0.402332 -0.096467 0.048155 1.273714 0.034404 2C 2dx2y2 -0.005126 -0.169810 0.095744 0.104455 -0.351742 0.155894 2C 2dxy 0.262154 -0.385478 -0.029218 -0.308205 0.204941 0.037495 2C 1f0 0.017241 -0.003265 0.030626 0.001881 -0.011283 -0.000159 2C 1f+1 0.038380 0.022315 -0.070850 -0.074997 0.010605 -0.035371 2C 1f-1 0.201330 -0.133162 0.001424 -0.025147 0.287543 -0.000395 2C 1f+2 -0.011885 0.009501 -0.000366 0.019460 -0.081560 0.010625 2C 1f-2 0.061767 -0.055419 -0.047422 -0.122528 0.094752 -0.021956 2C 1f+3 0.018485 -0.034939 -0.028068 -0.047852 0.045322 0.016689 2C 1f-3 0.051952 -0.042152 0.030112 0.046097 0.174420 0.003296 3C 1s -0.008484 -0.000530 0.004590 -0.000250 0.005668 -0.000206 3C 2s -0.022713 0.001695 0.015345 0.002797 0.022467 -0.007281 3C 3s 0.636050 0.462518 -0.094654 -0.068538 -0.023491 -0.388514 3C 4s -3.989152 -3.467947 -0.143822 -0.079479 -0.916417 3.611347 3C 5s 1.531029 1.738012 -1.166801 0.293836 -1.142702 0.506349 3C 1pz 0.178783 0.114728 -0.020764 0.061400 0.019817 -0.171202 3C 1px -0.092916 0.041554 0.140775 -0.032300 0.096051 -0.146467 3C 1py -0.249644 -0.093838 0.020633 -0.021522 -0.099960 0.227683 3C 2pz -1.663181 -1.051205 0.298704 0.308756 0.037191 1.091288 3C 2px -2.072861 -1.726097 -0.726049 0.493348 0.414996 1.720774 3C 2py 1.957526 1.757175 0.276312 -0.220868 0.478832 -1.302166 3C 3pz 0.115368 0.175976 -0.224296 0.073171 -0.164463 -0.000296 3C 3px 0.084672 -0.515362 0.282773 -0.218947 -0.183783 0.107820 3C 3py 0.056030 -0.349402 0.288836 -0.140915 0.295246 -0.008075 3C 1dz2 0.029363 -0.139218 -0.091028 0.002704 -0.241858 0.014866 3C 1dxz -0.074741 -0.032958 0.044111 -0.053955 0.036654 0.028589 3C 1dyz -0.199611 -0.131711 -0.057712 0.032223 -0.043296 0.151326 3C 1dx2y2 0.040041 0.067648 -0.032824 0.021912 -0.038458 -0.027634 3C 1dxy -0.027775 -0.036332 0.014302 0.023686 0.037754 -0.024149 3C 2dz2 -0.008966 0.151477 0.177302 0.000559 0.163440 -0.052652 3C 2dxz 0.089949 -0.148458 -0.388776 0.320801 0.015530 0.059676 3C 2dyz 1.563464 1.127019 -0.206637 0.061843 0.079296 -0.779110 3C 2dx2y2 0.482569 0.026491 -0.025686 -0.052952 0.213660 0.031168 3C 2dxy 0.058999 0.483505 0.291552 -0.331207 0.083889 -0.216881 3C 1f0 0.085904 0.174793 0.024703 -0.037266 0.044872 -0.013586 3C 1f+1 -0.181699 0.004669 0.042771 -0.000227 0.132119 -0.004504 3C 1f-1 0.107801 0.079532 -0.100667 0.037210 -0.051460 0.071278 3C 1f+2 0.074302 0.076315 -0.068631 -0.030632 -0.048096 0.030531 3C 1f-2 0.053073 0.118712 0.121949 -0.058666 0.039373 -0.076973 3C 1f+3 -0.104386 -0.182244 -0.017342 0.056234 -0.135326 0.033281 3C 1f-3 0.069784 0.046082 -0.145368 0.107473 0.142128 0.102657 4C 1s 0.003231 -0.004305 0.000454 -0.005221 -0.002107 0.002905 4C 2s 0.010941 -0.011081 0.001066 -0.017472 -0.008056 0.008075 4C 3s 0.452980 -0.719560 0.295796 0.503397 0.719964 0.153381 4C 4s -2.463228 3.574104 -1.260148 -1.691695 -3.791863 -1.038079 4C 5s -0.736681 0.451768 -0.390014 -0.310779 -0.326861 0.052548 4C 1pz -0.015222 0.025922 0.040056 0.014369 -0.058429 -0.015589 4C 1px 0.004229 0.005650 -0.015429 0.016063 -0.001848 0.018617 4C 1py -0.011462 0.009710 -0.011291 0.044663 0.007320 -0.004947 4C 2pz 0.757225 -0.330538 -0.397664 0.158736 2.903195 -0.318119 4C 2px 0.172277 -0.017244 -0.894468 -1.644375 0.177726 -0.223284 4C 2py 0.488527 -0.139949 -0.487795 -0.713483 1.496561 -0.257936 4C 3pz -0.454905 1.627364 -0.501562 -0.063782 0.081003 -0.837891 4C 3px -0.327157 0.758745 -0.228928 -0.124965 -0.118572 -0.081339 4C 3py -0.703113 0.811460 -0.437174 -0.136869 0.195796 -0.538688 4C 1dz2 0.104982 -0.062465 -0.148085 -0.101063 0.259514 -0.061679 4C 1dxz -0.083957 0.077297 0.028454 0.209447 0.182975 -0.022645 4C 1dyz 0.163444 -0.133054 0.078583 -0.060233 0.089605 0.048832 4C 1dx2y2 -0.000949 -0.180368 0.033472 0.165439 0.011001 0.057877 4C 1dxy 0.118027 -0.115537 0.200148 0.240392 0.031018 0.036439 4C 2dz2 -0.492414 0.288326 0.779054 1.136696 -0.908442 0.191863 4C 2dxz 0.258513 -0.573761 -0.452307 -1.572698 -0.691609 0.107017 4C 2dyz -0.673238 0.637299 -0.012982 0.051662 -1.051150 -0.035174 4C 2dx2y2 -0.192284 0.556534 -0.438270 -0.655449 0.241243 -0.303530 4C 2dxy -0.206062 0.442010 -0.966221 -1.505071 -0.430847 -0.263589 4C 1f0 0.096823 -0.078986 -0.036072 0.067748 0.078258 -0.010731 4C 1f+1 0.106635 -0.173079 0.087895 0.069789 0.066735 0.076048 4C 1f-1 0.113664 -0.059721 0.036259 0.043418 0.201277 0.025189 4C 1f+2 -0.130937 0.158613 -0.031997 0.107049 -0.001982 -0.013524 4C 1f-2 -0.014856 -0.040349 -0.063214 -0.087595 0.057361 -0.041967 4C 1f+3 0.025575 0.070866 -0.033784 0.106397 0.010218 -0.010321 4C 1f-3 0.039086 -0.178112 0.103087 0.194406 0.015946 0.061139 5C 1s -0.000711 -0.004032 0.000202 0.003885 0.000518 -0.011369 5C 2s 0.001947 -0.009569 0.000597 0.012660 0.001807 -0.041106 5C 3s -1.019590 -1.090339 0.215599 -0.322146 0.027742 1.521104 5C 4s 4.939786 5.458827 -0.949055 0.764448 -0.182357 -6.233375 5C 5s 0.150280 0.807218 0.006620 0.222916 0.063598 -1.182073 5C 1pz 0.045569 0.038135 0.036545 -0.016681 0.028431 0.008005 5C 1px -0.022523 0.020345 0.007361 -0.028881 0.012039 0.022439 5C 1py -0.086575 -0.036130 -0.010454 0.053971 0.009711 0.029504 5C 2pz -1.484728 -1.015110 0.069967 0.129533 -0.644123 0.259770 5C 2px -0.491114 -0.608200 -1.778349 1.053450 -0.020988 0.907421 5C 2py 1.982409 1.167968 0.120621 -0.484464 0.371551 -0.624564 5C 3pz 0.672993 1.135870 -0.466313 0.080818 -0.663282 -0.042576 5C 3px 0.081815 1.253147 -0.106924 0.000135 -0.101198 -0.666825 5C 3py -1.219779 -1.221439 0.480526 -0.048873 0.830995 0.118825 5C 1dz2 0.212528 0.022518 -0.197599 0.040099 -0.247260 -0.128838 5C 1dxz 0.048835 0.007783 0.048406 -0.034822 -0.225142 -0.236909 5C 1dyz 0.167666 0.363396 0.073250 -0.017605 0.046594 -0.171926 5C 1dx2y2 0.008782 -0.141294 0.190090 -0.229635 -0.145684 0.015689 5C 1dxy 0.135550 0.009473 -0.333353 0.109307 -0.059940 0.202653 5C 2dz2 -0.711652 -0.233415 1.004777 -0.566842 0.353406 0.165851 5C 2dxz 0.487650 -0.176062 -0.608247 0.254477 0.332355 0.770340 5C 2dyz -1.056446 -1.636132 -0.722963 0.395572 0.093231 1.422330 5C 2dx2y2 0.189908 0.148001 -1.375049 1.065276 0.339532 0.191709 5C 2dxy -0.907046 -0.218368 1.442513 -0.537425 -0.217796 -0.470253 5C 1f0 0.023930 -0.015357 -0.078627 -0.037831 0.061513 0.021019 5C 1f+1 -0.147532 -0.141290 0.103038 -0.055907 -0.034718 0.112013 5C 1f-1 0.030560 0.069055 0.007888 0.064411 0.086596 0.094783 5C 1f+2 0.076521 0.066135 0.045440 -0.047111 -0.016256 -0.023637 5C 1f-2 0.037067 0.233280 0.095627 -0.070515 0.033000 -0.113615 5C 1f+3 -0.243686 -0.192250 0.110138 -0.121309 0.077148 0.114917 5C 1f-3 0.130765 0.197380 -0.070890 0.027074 -0.042737 -0.164072 6C 1s 0.000703 0.004036 0.000208 0.003889 -0.000515 -0.011374 6C 2s -0.001973 0.009579 0.000612 0.012672 -0.001799 -0.041117 6C 3s 1.020698 1.089793 0.217487 -0.321160 -0.027140 1.522493 6C 4s -4.945901 -5.455633 -0.958616 0.758842 0.179246 -6.240882 6C 5s -0.152240 -0.807118 0.005561 0.222741 -0.064713 -1.182175 6C 1pz 0.045628 0.038168 -0.036500 0.016730 0.028469 -0.007963 6C 1px -0.022490 0.020354 -0.007329 0.028863 0.012060 -0.022555 6C 1py -0.086695 -0.036068 0.010383 -0.054033 0.009717 -0.029575 6C 2pz -1.487177 -1.013766 -0.072089 -0.133048 -0.644658 -0.264689 6C 2px -0.492202 -0.610251 1.778379 -1.051994 -0.020723 -0.905633 6C 2py 1.985662 1.166361 -0.118232 0.488219 0.371916 0.630183 6C 3pz 0.671901 1.136020 0.468732 -0.080284 -0.662053 0.042051 6C 3px 0.081209 1.253204 0.109474 0.001046 -0.100648 0.667808 6C 3py -1.218038 -1.221991 -0.482805 0.048836 0.829334 -0.117802 6C 1dz2 -0.212702 -0.022163 -0.197778 0.039973 0.247227 -0.129195 6C 1dxz -0.048857 -0.007853 0.048459 -0.034515 0.225180 -0.236629 6C 1dyz -0.167781 -0.363510 0.072684 -0.017811 -0.046783 -0.171893 6C 1dx2y2 -0.009090 0.141270 0.190329 -0.229557 0.145908 0.015434 6C 1dxy -0.135789 -0.008906 -0.333586 0.108602 0.059829 0.201647 6C 2dz2 0.712088 0.231978 1.005799 -0.565454 -0.352833 0.168044 6C 2dxz -0.488709 0.177475 -0.608564 0.252619 -0.332730 0.767884 6C 2dyz 1.057689 1.636796 -0.720656 0.396055 -0.092716 1.422580 6C 2dx2y2 -0.188784 -0.146891 -1.375853 1.064086 -0.340364 0.190866 6C 2dxy 0.908671 0.215554 1.443984 -0.534074 0.218451 -0.465926 6C 1f0 0.024097 -0.015620 0.078695 0.038140 0.061463 -0.020635 6C 1f+1 -0.147370 -0.141239 -0.103246 0.055870 -0.034840 -0.111866 6C 1f-1 0.030587 0.069097 -0.007770 -0.064210 0.086726 -0.094576 6C 1f+2 0.076617 0.066134 -0.045331 0.047243 -0.016257 0.023796 6C 1f-2 0.037093 0.233459 -0.095329 0.070660 0.032991 0.113759 6C 1f+3 -0.243862 -0.192098 -0.110531 0.120968 0.076945 -0.115390 6C 1f-3 0.130896 0.197277 0.071270 -0.026923 -0.042660 0.164249 7C 1s -0.003226 0.004313 0.000461 -0.005221 0.002107 0.002902 7C 2s -0.010918 0.011106 0.001079 -0.017480 0.008060 0.008059 7C 3s -0.454269 0.718154 0.297769 0.504233 -0.720632 0.154356 7C 4s 2.470570 -3.568779 -1.269895 -1.695674 3.794822 -1.043168 7C 5s 0.738653 -0.449979 -0.391855 -0.312173 0.328389 0.050913 7C 1pz -0.015375 0.026014 -0.040010 -0.014348 -0.058486 0.015617 7C 1px 0.004172 0.005666 0.015460 -0.016071 -0.001853 -0.018693 7C 1py -0.011456 0.009741 0.011308 -0.044648 0.007379 0.004978 7C 2pz 0.762184 -0.331414 0.396304 -0.158338 2.904014 0.315978 7C 2px 0.172634 -0.019704 0.893467 1.641678 0.177093 0.219504 7C 2py 0.490918 -0.141376 0.486776 0.712494 1.496395 0.254855 7C 3pz -0.452681 1.625244 0.504823 0.064910 0.080268 0.836965 7C 3px -0.326457 0.757752 0.230602 0.125762 -0.118615 0.082449 7C 3py -0.701938 0.809717 0.439019 0.137867 0.195090 0.538736 7C 1dz2 -0.105613 0.062866 -0.147826 -0.100951 -0.259715 -0.061514 7C 1dxz 0.083511 -0.077321 0.028094 0.208785 -0.183125 -0.023532 7C 1dyz -0.163382 0.132924 0.078909 -0.060103 -0.089419 0.049209 7C 1dx2y2 0.000839 0.180124 0.033787 0.165444 -0.011317 0.057372 7C 1dxy -0.118137 0.115023 0.200346 0.240120 -0.031230 0.035913 7C 2dz2 0.494395 -0.290404 0.777612 1.134846 0.908332 0.189188 7C 2dxz -0.256535 0.574752 -0.450424 -1.569510 0.692637 0.110933 7C 2dyz 0.674995 -0.637123 -0.014913 0.050634 1.051369 -0.037098 7C 2dx2y2 0.191716 -0.554896 -0.439262 -0.655228 -0.240398 -0.302315 7C 2dxy 0.206849 -0.439372 -0.966667 -1.503293 0.431884 -0.260765 7C 1f0 0.097100 -0.078977 0.035841 -0.067844 0.078537 0.010690 7C 1f+1 0.106790 -0.172802 -0.088218 -0.069788 0.066888 -0.075813 7C 1f-1 0.114048 -0.059656 -0.036431 -0.043366 0.201356 -0.025285 7C 1f+2 -0.130752 0.158534 0.032371 -0.106828 -0.001917 0.013870 7C 1f-2 -0.014818 -0.040499 0.063129 0.087587 0.057317 0.041799 7C 1f+3 0.025678 0.070786 0.033962 -0.106155 0.010358 0.010565 7C 1f-3 0.038978 -0.177734 -0.103491 -0.194463 0.016067 -0.061117 8C 1s 0.008491 0.000520 0.004592 -0.000246 -0.005667 -0.000186 8C 2s 0.022742 -0.001733 0.015349 0.002815 -0.022468 -0.007206 8C 3s -0.637121 -0.461860 -0.095558 -0.069706 0.023317 -0.390580 8C 4s 3.993756 3.466274 -0.137927 -0.074752 0.918083 3.617334 8C 5s -1.528527 -1.737940 -1.170712 0.292318 1.140710 0.506395 8C 1pz 0.178917 0.114650 0.020981 -0.061280 0.019907 0.171372 8C 1px -0.092803 0.041664 -0.140747 0.032440 0.096015 0.146755 8C 1py -0.249781 -0.093745 -0.020747 0.021455 -0.100026 -0.227781 8C 2pz -1.666942 -1.048895 -0.301118 -0.312363 0.036833 -1.097192 8C 2px -2.073887 -1.726821 0.723852 -0.492893 0.414618 -1.720230 8C 2py 1.960947 1.756000 -0.273279 0.224400 0.479735 1.307339 8C 3pz 0.114717 0.176009 0.224678 -0.073128 -0.164234 0.000191 8C 3px 0.084272 -0.514846 -0.283929 0.217475 -0.183885 -0.109604 8C 3py 0.056627 -0.349281 -0.289719 0.140659 0.295006 0.008143 8C 1dz2 -0.029598 0.139460 -0.090913 0.002671 0.241908 0.014476 8C 1dxz 0.074655 0.032981 0.044189 -0.054069 -0.036608 0.028361 8C 1dyz 0.199696 0.131740 -0.057559 0.032300 0.043322 0.151459 8C 1dx2y2 -0.040027 -0.067603 -0.033004 0.021788 0.038434 -0.027728 8C 1dxy 0.027988 0.036179 0.014438 0.024000 -0.037761 -0.023605 8C 2dz2 0.009440 -0.151990 0.177306 0.000802 -0.163505 -0.052151 8C 2dxz -0.089095 0.148495 -0.388583 0.321435 -0.015619 0.060928 8C 2dyz -1.564655 -1.126277 -0.208656 0.060165 -0.079942 -0.781285 8C 2dx2y2 -0.483526 -0.026064 -0.025810 -0.053618 -0.213894 0.030176 8C 2dxy -0.060038 -0.483312 0.290702 -0.332322 -0.083824 -0.218533 8C 1f0 0.086088 0.174734 -0.024383 0.037648 0.044940 0.014056 8C 1f+1 -0.181880 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3.23964 3.24350 3.25077 3.26841 3.27504 3.27912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.003073 -0.002871 0.002540 0.001660 -0.004744 -0.000953 0Cr 2s -0.006955 0.000610 0.006369 0.005164 0.002492 -0.002340 0Cr 3s -0.056766 -0.041159 0.048100 0.033028 -0.066517 -0.018063 0Cr 4s 0.118783 0.001230 -0.108442 -0.092206 -0.112237 0.027834 0Cr 5s -0.186542 0.399955 0.479901 0.472750 2.209842 0.031401 0Cr 6s 0.033848 -0.132002 0.176429 0.177316 -0.127173 0.021255 0Cr 1pz 0.015398 0.011487 0.004421 0.000758 -0.007250 -0.015894 0Cr 1px 0.000216 -0.008033 -0.000377 0.009041 -0.022459 0.001881 0Cr 1py -0.007941 -0.013376 -0.008466 0.000261 0.004463 -0.013611 0Cr 2pz -0.070071 -0.055520 -0.017255 -0.001774 0.032541 0.073781 0Cr 2px 0.002449 0.036062 0.004494 -0.044634 0.106583 -0.008707 0Cr 2py 0.035397 0.059306 0.039008 -0.002871 -0.023148 0.062298 0Cr 3pz 0.165895 0.186842 0.009651 -0.038977 -0.110362 -0.243033 0Cr 3px 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-0.043324 -0.007697 -0.015169 2C 1dxz -0.009890 -0.044046 -0.095685 -0.018516 -0.021334 -0.049717 2C 1dyz 0.016637 0.064406 0.065395 0.049148 0.130478 0.057791 2C 1dx2y2 0.000675 -0.004429 -0.004642 -0.008199 -0.049408 0.034789 2C 1dxy -0.103030 0.004058 -0.090485 -0.027615 -0.079494 0.138510 2C 2dz2 0.248451 0.066472 0.114573 0.100099 -0.430631 -0.105846 2C 2dxz 0.384147 -0.066373 0.025319 0.240385 -0.361494 0.217498 2C 2dyz 0.312695 -0.268001 -0.102287 0.059345 -0.943854 -0.156230 2C 2dx2y2 -0.166851 -0.142010 0.011426 -0.074629 0.175063 -0.035849 2C 2dxy 0.248597 -0.265104 -0.036865 0.104537 -0.392952 0.135895 2C 1f0 -0.002661 0.057980 0.061749 0.012250 0.028443 0.066187 2C 1f+1 0.115961 -0.005855 0.032869 0.054152 0.037387 -0.095832 2C 1f-1 0.062052 0.038103 0.020906 0.015373 -0.143008 0.022407 2C 1f+2 0.016064 -0.042162 0.046757 -0.008054 0.052962 -0.056009 2C 1f-2 0.134289 -0.081952 -0.013281 0.050348 -0.101534 0.008869 2C 1f+3 0.043315 0.008555 0.016234 0.041063 -0.070226 0.005135 2C 1f-3 -0.009664 0.108684 0.053352 -0.001634 -0.023002 -0.002472 3C 1s 0.005664 -0.003389 -0.000075 -0.000520 0.002597 -0.000533 3C 2s 0.021703 -0.013771 -0.000501 -0.000799 0.012740 -0.003975 3C 3s -0.555872 0.167483 -0.419084 -0.218066 -0.123421 0.198656 3C 4s 1.429894 -0.039085 2.255177 1.327294 -0.461943 -0.727095 3C 5s 0.220588 -0.782470 2.139275 -0.456557 1.415006 -1.208442 3C 1pz -0.038113 -0.016655 -0.054024 -0.042320 0.051450 -0.015185 3C 1px -0.087560 -0.008295 -0.213755 -0.026784 -0.035022 0.006298 3C 1py 0.015231 0.049709 0.120020 0.049790 -0.047517 -0.068195 3C 2pz 1.549649 -0.387487 1.289574 0.959290 -0.176348 -0.769681 3C 2px -0.206138 0.104057 0.940195 -0.217592 0.002640 0.145389 3C 2py -1.340582 0.501494 -1.505917 -0.830349 0.201481 0.215941 3C 3pz 0.023040 -0.137455 0.279504 0.082205 0.038808 -0.111495 3C 3px 0.523114 -0.119835 0.023648 -0.047730 0.364796 -0.187636 3C 3py -0.040814 0.132872 -0.462051 -0.051501 -0.057818 0.230076 3C 1dz2 -0.114046 0.034036 0.037407 -0.040416 -0.027025 -0.028552 3C 1dxz -0.072269 0.043028 -0.084548 -0.009955 0.003358 0.037641 3C 1dyz 0.035063 0.023589 0.116143 -0.005294 -0.037206 0.009758 3C 1dx2y2 -0.025308 -0.017747 0.006868 -0.024963 0.036189 -0.037799 3C 1dxy 0.156208 -0.053302 0.065508 0.027978 -0.001022 0.022284 3C 2dz2 0.120421 -0.011275 -0.032812 0.201701 -0.084701 -0.159685 3C 2dxz 0.375892 -0.243698 0.607303 0.130932 -0.024728 -0.036714 3C 2dyz -0.527216 0.024383 -0.357337 -0.314087 0.269377 0.041062 3C 2dx2y2 -0.234194 0.081872 -0.276716 -0.352460 0.187193 0.059877 3C 2dxy -0.458491 0.229599 -0.648471 -0.101993 -0.032000 0.147966 3C 1f0 -0.125242 0.052790 -0.099913 -0.018032 0.022146 -0.025463 3C 1f+1 0.113007 -0.037621 0.037816 0.052112 -0.097635 0.084327 3C 1f-1 -0.165308 0.056473 0.032701 -0.047170 -0.006040 -0.024698 3C 1f+2 -0.062853 0.034209 0.019067 -0.052525 0.076014 0.049865 3C 1f-2 -0.004643 0.003994 -0.150623 -0.011842 -0.035333 -0.014217 3C 1f+3 0.100389 -0.035470 0.123926 0.053934 -0.070991 -0.072556 3C 1f-3 -0.023302 0.002433 0.156048 -0.031490 -0.028287 0.043275 4C 1s -0.001013 0.004652 -0.001850 -0.003188 0.011742 -0.005720 4C 2s -0.004491 0.017341 -0.004228 -0.009608 0.040688 -0.014890 4C 3s 0.193034 -0.785321 -0.033809 0.107393 -1.464252 -0.031989 4C 4s -1.059629 3.057890 0.350547 -0.510627 6.448035 0.445721 4C 5s -0.380759 1.030181 0.288467 -0.212862 1.399094 0.094090 4C 1pz -0.010570 -0.007791 0.029971 0.012458 -0.023675 0.081882 4C 1px 0.028755 -0.006507 0.029136 -0.038341 -0.001078 -0.042131 4C 1py -0.008529 -0.038743 -0.004400 -0.015109 -0.029439 -0.002851 4C 2pz 0.710710 0.386053 0.304282 0.175404 -1.183826 -0.160894 4C 2px 1.035560 -0.975229 -1.001310 0.669409 -0.898234 -0.257528 4C 2py 0.922533 -0.061663 -0.035800 0.437791 -0.943683 -0.070714 4C 3pz 0.459729 0.760997 0.666777 -0.065468 -0.004729 1.267862 4C 3px -0.348759 0.240054 -0.596915 0.062678 0.073583 0.195669 4C 3py 0.067166 0.635061 0.064917 -0.003913 0.114369 0.843490 4C 1dz2 0.056833 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0.129936 -0.116033 0.032749 2C 2pz 0.199140 0.733390 0.278189 0.729110 0.493302 0.113716 2C 2px -0.675838 -0.349851 0.109802 0.021970 0.479093 -0.137535 2C 2py 0.158523 0.379324 -0.006398 0.328720 0.071575 0.171715 2C 3pz 0.037231 0.122030 -0.223402 0.140943 0.074438 0.062569 2C 3px 0.198067 0.016814 0.038988 -0.080039 -0.116160 -0.005171 2C 3py 0.073437 -0.050599 -0.025758 -0.018132 -0.002588 -0.085889 2C 1dz2 -0.015429 -0.000447 0.073935 0.001031 0.075075 -0.152549 2C 1dxz -0.030665 -0.018002 0.019560 -0.033076 0.028272 -0.059991 2C 1dyz 0.036959 0.001434 -0.093548 0.194668 -0.045947 0.094027 2C 1dx2y2 0.001069 0.049565 0.001604 -0.041932 -0.000536 0.022806 2C 1dxy -0.144662 0.043168 -0.073216 -0.036735 0.001152 -0.149164 2C 2dz2 0.010530 0.116105 0.154252 0.193656 0.109635 0.089032 2C 2dxz -0.074977 0.098740 -0.164878 0.331147 0.147435 0.027243 2C 2dyz 0.092222 0.197191 0.103150 0.188581 0.058786 0.155440 2C 2dx2y2 -0.086543 -0.202260 -0.069301 -0.296170 -0.198224 0.017751 2C 2dxy 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0.107173 4C 2dxy -0.151607 -0.128814 -0.388401 0.420229 0.265321 0.083221 4C 1f0 0.138029 0.002566 -0.010993 -0.062072 -0.075375 0.051543 4C 1f+1 -0.129003 -0.042021 0.029683 -0.235121 -0.015239 -0.077318 4C 1f-1 -0.054801 0.014573 0.093476 -0.003810 0.112371 -0.048334 4C 1f+2 0.024361 0.062721 0.038265 0.091887 0.126044 -0.004366 4C 1f-2 0.122785 0.129199 -0.097137 0.093771 -0.154588 0.275377 4C 1f+3 -0.008488 -0.118853 -0.122975 -0.006756 -0.034410 -0.246204 4C 1f-3 0.040160 0.017630 0.079426 -0.121484 0.041031 0.076549 5C 1s -0.000241 0.000709 -0.004223 -0.001378 0.001298 -0.000626 5C 2s -0.002970 0.001565 -0.011462 -0.004995 0.002231 -0.000181 5C 3s 0.112768 -0.016282 0.127012 0.194788 -0.249375 0.152112 5C 4s -0.377311 -0.094991 -0.579521 -0.973197 0.689012 -0.729342 5C 5s 0.312823 -0.092930 -0.296001 -0.107427 -0.304567 -0.448100 5C 1pz -0.052966 -0.007596 0.008790 0.027968 -0.085685 0.074375 5C 1px 0.008144 -0.035944 -0.024335 -0.008022 0.031794 -0.022709 5C 1py -0.015819 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0.976897 0.024435 5C 2dxy -0.460487 0.188318 -0.494253 -0.245876 0.223991 0.118606 5C 1f0 0.180487 -0.191038 0.010804 -0.011380 -0.021763 -0.042680 5C 1f+1 -0.176720 -0.154600 -0.216295 0.067222 -0.158425 0.162970 5C 1f-1 -0.199368 -0.015137 -0.161987 0.071945 -0.150685 0.110203 5C 1f+2 0.031731 0.208780 0.167193 -0.028135 0.023142 -0.010583 5C 1f-2 0.039976 -0.120614 -0.057281 -0.016807 0.189606 -0.032707 5C 1f+3 0.184638 -0.072259 0.069698 -0.017774 -0.022994 -0.028365 5C 1f-3 -0.021567 -0.199387 -0.073666 -0.018125 0.035870 -0.010233 6C 1s 0.000229 -0.000708 -0.004246 0.001315 -0.001292 -0.000627 6C 2s 0.002941 -0.001561 -0.011541 0.004828 -0.002228 -0.000163 6C 3s -0.112525 0.015450 0.130514 -0.194097 0.247645 0.153376 6C 4s 0.374923 0.100177 -0.595998 0.971724 -0.680091 -0.731015 6C 5s -0.313184 0.092602 -0.297113 0.102957 0.307634 -0.444344 6C 1pz -0.053109 -0.007626 -0.009370 0.027736 -0.085209 -0.075018 6C 1px 0.008161 -0.035860 0.024528 -0.007532 0.031597 0.022930 6C 1py 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0.692973 -0.369952 -0.978124 0.018397 6C 2dxy 0.461165 -0.189138 -0.498456 0.236784 -0.224282 0.114276 6C 1f0 0.180945 -0.190806 -0.010772 -0.011404 -0.022057 0.042746 6C 1f+1 -0.176685 -0.154403 0.214993 0.070681 -0.157794 -0.163959 6C 1f-1 -0.199606 -0.015286 0.160643 0.074455 -0.150307 -0.111179 6C 1f+2 0.031583 0.208521 -0.166666 -0.031030 0.023486 0.010262 6C 1f-2 0.040287 -0.120505 0.057870 -0.015970 0.189149 0.034382 6C 1f+3 0.185036 -0.072036 -0.069516 -0.018772 -0.022952 0.028149 6C 1f-3 -0.021692 -0.199117 0.073974 -0.016847 0.035329 0.011109 7C 1s -0.000647 0.002884 0.003791 -0.000887 -0.000097 0.000649 7C 2s -0.001045 0.011786 0.009453 -0.005285 0.002901 0.003694 7C 3s 0.027851 -0.278649 0.068085 0.432339 -0.095693 -0.043887 7C 4s 0.050548 1.790242 -0.546614 -1.360192 0.735227 0.059074 7C 5s 0.357043 0.233768 -0.197300 0.553576 0.239839 0.169371 7C 1pz -0.045922 -0.008536 0.054950 -0.053492 -0.058874 -0.003762 7C 1px -0.033404 -0.031062 -0.027219 -0.049156 0.074897 0.092873 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3px 0.233318 0.077930 0.083298 0.166883 -0.561478 -0.411798 2C 3py -0.010238 0.109330 0.009917 0.171721 -0.077071 -0.141565 2C 1dz2 0.088528 0.092959 0.068642 0.168037 -0.031124 0.032760 2C 1dxz 0.016640 0.005659 -0.001443 0.031680 -0.007609 -0.003798 2C 1dyz -0.040979 -0.041606 0.120042 -0.175412 0.022775 0.174393 2C 1dx2y2 -0.051203 -0.042363 -0.015493 0.024945 0.016769 -0.042464 2C 1dxy -0.093907 0.024266 -0.056263 -0.066350 -0.020967 0.089527 2C 2dz2 -0.075292 0.189769 -0.223481 0.118059 0.148941 -0.044080 2C 2dxz -0.190899 0.131335 0.121012 -0.110990 -0.254802 0.021518 2C 2dyz -0.188413 0.112691 -0.367753 0.109973 -0.039738 -0.145948 2C 2dx2y2 0.071154 -0.153961 -0.109490 -0.238631 -0.051815 -0.093868 2C 2dxy -0.083847 -0.070495 -0.120167 -0.015601 -0.212350 -0.277859 2C 1f0 -0.049821 -0.011088 0.007748 -0.121994 0.041981 0.057182 2C 1f+1 0.060795 0.226383 -0.012639 -0.082613 -0.132111 0.074073 2C 1f-1 -0.084477 0.064142 -0.120393 -0.106323 -0.058878 -0.007876 2C 1f+2 -0.013341 0.020815 -0.029237 -0.108541 -0.038723 -0.010441 2C 1f-2 -0.153052 -0.300864 0.063660 -0.037969 0.148233 -0.077275 2C 1f+3 0.109246 0.302842 -0.128647 0.058956 -0.161037 0.014698 2C 1f-3 0.006108 -0.056237 0.001584 0.174838 0.052315 -0.116199 3C 1s 0.008547 0.006507 -0.015002 0.008511 -0.001368 0.003495 3C 2s 0.029440 0.022407 -0.047931 0.032610 -0.004827 0.009096 3C 3s -0.144830 -0.014289 0.478509 -0.245903 0.027966 0.025170 3C 4s -0.515613 -1.466999 -0.271813 -1.114464 0.393163 -0.505691 3C 5s 2.455163 0.062580 0.157203 -0.044807 0.400120 0.125226 3C 1pz -0.022473 0.075659 0.107922 0.081295 -0.000595 -0.081344 3C 1px 0.074082 0.010284 0.022020 -0.032243 -0.020162 0.030954 3C 1py -0.014562 -0.051604 -0.098240 -0.047613 -0.068212 0.037457 3C 2pz -0.405893 -0.540241 -0.254565 -0.243088 -0.256230 -0.379717 3C 2px 0.002752 0.445935 -0.653499 0.283181 -0.006058 -0.202960 3C 2py -0.664252 0.794885 0.735664 0.256894 -0.585124 0.097145 3C 3pz 0.381022 -0.029536 0.031724 -0.054330 0.022932 0.101923 3C 3px -0.056833 -0.073398 -0.025849 -0.209162 0.344295 -0.408778 3C 3py -0.355649 0.108062 -0.060325 0.060719 0.015279 -0.007338 3C 1dz2 0.056910 -0.080027 -0.004807 -0.073803 -0.041320 -0.013751 3C 1dxz -0.136666 0.029641 0.048520 -0.044495 -0.021079 0.021283 3C 1dyz -0.054277 0.032668 -0.138166 -0.006633 -0.045955 0.037014 3C 1dx2y2 0.129738 0.022750 -0.000858 0.131374 -0.009082 -0.038510 3C 1dxy -0.075626 0.038771 -0.108412 -0.026671 0.002316 0.034192 3C 2dz2 -0.117639 -0.138750 0.043060 -0.135057 -0.209826 0.039480 3C 2dxz 0.194406 -0.119469 -0.022462 0.057833 0.265146 -0.219479 3C 2dyz 0.074420 0.150439 0.537061 0.160188 0.088641 -0.103559 3C 2dx2y2 -0.036392 0.331246 0.140356 0.293369 0.059167 -0.142779 3C 2dxy 0.035695 -0.022894 -0.019039 -0.112145 -0.067042 0.394188 3C 1f0 0.012451 -0.041897 0.074114 -0.007368 -0.013236 0.016657 3C 1f+1 0.248183 -0.167535 -0.075245 -0.054383 0.173337 0.073778 3C 1f-1 0.168682 -0.049019 0.029968 -0.027097 0.007301 0.033655 3C 1f+2 -0.272027 0.111665 0.020008 0.030526 -0.035987 0.015618 3C 1f-2 0.114408 -0.003954 -0.002605 0.015429 0.012976 0.029284 3C 1f+3 -0.098404 -0.001297 0.010121 -0.038378 -0.098201 -0.087011 3C 1f-3 0.248431 -0.050433 -0.059579 0.032123 0.086310 0.025114 4C 1s 0.004960 -0.001700 0.000094 0.001865 0.001316 -0.004276 4C 2s 0.013850 -0.007478 -0.003173 0.003075 0.003947 -0.015417 4C 3s -0.185847 0.134077 -0.363015 -0.036423 -0.135191 -0.012861 4C 4s 0.845651 -0.942097 1.567686 0.103749 0.553967 0.009797 4C 5s -0.169622 -0.528071 0.250830 -0.215572 0.302199 -0.867614 4C 1pz -0.073690 -0.052627 -0.089153 -0.091522 0.018652 -0.041322 4C 1px 0.068415 0.091682 0.013524 0.092573 -0.104377 -0.073652 4C 1py -0.042589 -0.035828 -0.023583 -0.012706 -0.013374 -0.059216 4C 2pz -0.087623 0.696226 0.021787 0.948038 -0.105901 -0.048672 4C 2px -0.647137 -0.726959 -0.163014 -0.574389 0.610886 0.219579 4C 2py -0.113836 0.516605 -0.188310 0.146282 0.010666 0.158634 4C 3pz -0.858865 0.339644 0.623864 0.727929 -0.354084 -0.631611 4C 3px -0.896901 -0.763634 -0.468159 -0.855642 0.862379 0.484855 4C 3py -1.029501 -0.485316 0.271241 0.053079 0.192035 -0.292294 4C 1dz2 -0.076474 0.013235 0.021306 0.028061 -0.068305 0.039582 4C 1dxz -0.139765 -0.092959 0.055697 -0.064992 0.103802 0.046188 4C 1dyz 0.010251 0.038280 -0.080444 -0.034570 -0.000818 -0.032173 4C 1dx2y2 0.065049 -0.116269 -0.056490 0.169604 0.031393 -0.076844 4C 1dxy -0.002848 -0.026565 -0.140533 -0.077350 -0.020151 0.057711 4C 2dz2 0.380990 -0.186493 -0.201239 -0.045550 0.221824 -0.452778 4C 2dxz -0.160229 -0.659814 -0.486777 -0.408175 -0.217206 -0.782749 4C 2dyz 0.181059 -0.457569 -0.020081 0.077010 0.080468 -0.479302 4C 2dx2y2 -0.263173 0.315629 0.689728 0.083346 0.155223 0.608796 4C 2dxy -0.275547 -0.006915 0.343783 -0.387395 -0.187465 0.172005 4C 1f0 0.027531 0.039532 -0.069720 -0.071539 -0.057516 0.019183 4C 1f+1 0.030440 -0.063058 -0.168339 -0.015355 -0.010512 -0.142763 4C 1f-1 0.041137 -0.013121 0.042557 0.157071 0.063857 -0.024831 4C 1f+2 -0.028134 -0.014692 0.123790 0.181688 0.093842 0.047348 4C 1f-2 -0.176682 -0.198677 0.071883 -0.131782 0.024833 0.029520 4C 1f+3 0.065402 0.355646 -0.076615 -0.128019 -0.191414 0.161955 4C 1f-3 -0.035645 -0.100452 -0.075307 0.078737 0.053946 -0.125531 5C 1s -0.005776 0.002421 0.000807 -0.002096 -0.003779 0.002985 5C 2s -0.016728 0.010583 -0.000048 -0.006791 -0.012136 0.006729 5C 3s 0.113846 -0.198739 -0.397132 0.270336 0.156666 -0.117052 5C 4s -0.269514 1.398670 1.811569 -1.276591 -0.630287 0.480977 5C 5s -0.300975 0.582967 -0.240637 0.268485 -0.501985 1.295854 5C 1pz 0.053973 0.026200 -0.044933 0.036963 -0.048535 0.013181 5C 1px 0.028853 0.004153 0.000330 0.005579 0.072945 -0.036909 5C 1py -0.064035 -0.047009 0.056996 -0.055329 -0.006813 -0.018711 5C 2pz -0.278540 -0.453839 -0.190871 -0.661276 0.172088 -0.181491 5C 2px -0.096132 0.229022 -0.244873 0.133860 -0.362834 -0.016945 5C 2py 0.045652 0.647821 0.300982 0.756597 -0.070616 0.215073 5C 3pz 1.151706 -0.153280 0.120167 -0.291657 0.467917 0.006586 5C 3px 1.019841 0.431193 -0.137975 0.464655 -0.387585 0.487217 5C 3py -1.428798 -0.216069 -0.147087 0.336827 -0.388546 -0.138313 5C 1dz2 0.128361 -0.042021 0.023016 0.040645 0.150212 0.075351 5C 1dxz 0.043647 -0.037063 0.089937 0.075460 -0.073348 -0.001297 5C 1dyz 0.061141 -0.028774 0.053349 0.113482 -0.041407 0.111006 5C 1dx2y2 0.006622 0.079640 -0.084990 -0.051336 0.011544 -0.010886 5C 1dxy -0.020093 0.026708 0.066678 -0.008122 -0.006664 -0.040445 5C 2dz2 -0.386332 -0.055511 -0.338133 -0.031794 -0.226471 0.184946 5C 2dxz -0.339754 0.779444 -0.285861 0.717619 -0.349779 -0.146883 5C 2dyz -0.004341 -0.040830 -0.141922 0.015607 0.319430 -0.516708 5C 2dx2y2 -0.115869 -0.152620 0.679611 -0.147746 0.233414 -0.579271 5C 2dxy -0.161283 -0.754992 0.212169 -0.752901 -0.148087 -0.023689 5C 1f0 0.130906 -0.021404 -0.173876 0.023126 0.109847 0.101711 5C 1f+1 0.218832 0.000511 -0.084047 0.065326 0.015599 0.022069 5C 1f-1 0.029232 -0.011656 -0.016938 0.036324 -0.095566 -0.032345 5C 1f+2 -0.174408 0.099188 0.052071 0.011450 -0.080254 -0.051085 5C 1f-2 0.124032 -0.099252 0.077529 -0.119326 0.073001 0.050578 5C 1f+3 0.031540 0.030049 -0.095774 0.037768 0.068330 0.036922 5C 1f-3 0.289969 -0.140814 0.059576 -0.037792 0.158877 0.020237 6C 1s -0.005780 -0.002402 0.000812 0.002090 -0.003788 0.002989 6C 2s -0.016744 -0.010522 -0.000032 0.006774 -0.012173 0.006746 6C 3s 0.113790 0.197557 -0.397571 -0.269490 0.157846 -0.117718 6C 4s -0.270376 -1.393516 1.813715 1.272762 -0.637285 0.484525 6C 5s -0.302676 -0.582602 -0.240542 -0.269866 -0.502473 1.295287 6C 1pz -0.053841 0.026013 0.044980 0.037062 0.048541 -0.013163 6C 1px -0.028895 0.004425 -0.000309 0.005366 -0.072998 0.036824 6C 1py 0.063893 -0.047056 -0.057011 -0.055344 0.006819 0.018753 6C 2pz 0.276675 -0.452421 0.190486 -0.662232 -0.171528 0.181394 6C 2px 0.096508 0.227717 0.243117 0.134844 0.363611 0.016929 6C 2py -0.043159 0.646486 -0.300795 0.757596 0.070062 -0.215220 6C 3pz -1.153214 -0.150915 -0.119501 -0.292343 -0.466765 -0.007158 6C 3px -1.017503 0.428857 0.139180 0.467486 0.387182 -0.488125 6C 3py 1.429212 -0.218229 0.147318 0.336780 0.386433 0.139644 6C 1dz2 0.128589 0.041402 0.022944 -0.040527 0.150449 0.075247 6C 1dxz 0.043485 0.037536 0.089763 -0.075750 -0.072985 -0.001447 6C 1dyz 0.060986 0.028861 0.053055 -0.113769 -0.040999 0.110886 6C 1dx2y2 0.006416 -0.079769 -0.085185 0.051410 0.011245 -0.010903 6C 1dxy -0.020023 -0.026610 0.066998 0.008152 -0.006797 -0.040346 6C 2dz2 -0.386638 0.055658 -0.338882 0.031725 -0.226246 0.184808 6C 2dxz -0.342477 -0.777941 -0.285026 -0.717513 -0.350040 -0.146496 6C 2dyz -0.003940 0.040125 -0.140764 -0.014353 0.319438 -0.516739 6C 2dx2y2 -0.114753 0.153349 0.681697 0.147827 0.233180 -0.578541 6C 2dxy -0.159327 0.755959 0.211298 0.752335 -0.147953 -0.023939 6C 1f0 -0.131129 -0.020482 0.174142 0.022791 -0.109848 -0.101426 6C 1f+1 -0.218788 0.000579 0.084371 0.065259 -0.015813 -0.022056 6C 1f-1 -0.029136 -0.012051 0.017060 0.036340 0.095548 0.032473 6C 1f+2 0.174820 0.098556 -0.052426 0.011668 0.080364 0.050826 6C 1f-2 -0.124556 -0.099009 -0.077476 -0.119185 -0.073041 -0.050791 6C 1f+3 -0.031435 0.030473 0.095923 0.037600 -0.068508 -0.036969 6C 1f-3 -0.290501 -0.139960 -0.059111 -0.037964 -0.159106 -0.020057 7C 1s 0.004965 0.001684 0.000085 -0.001863 0.001326 -0.004281 7C 2s 0.013873 0.007432 -0.003199 -0.003061 0.003974 -0.015424 7C 3s -0.186245 -0.134072 -0.363378 0.036436 -0.135581 -0.013323 7C 4s 0.848801 0.942034 1.567525 -0.103829 0.556235 0.011667 7C 5s -0.168230 0.527373 0.248696 0.216647 0.302826 -0.868647 7C 1pz 0.073502 -0.052631 0.089269 -0.091741 -0.018513 0.041243 7C 1px -0.068229 0.091975 -0.013537 0.092849 0.104222 0.073753 7C 1py 0.042505 -0.036009 0.023705 -0.012792 0.013345 0.059202 7C 2pz 0.090676 0.695903 -0.024327 0.948096 0.104961 0.049109 7C 2px 0.645403 -0.728865 0.162956 -0.576565 -0.610448 -0.220922 7C 2py 0.115280 0.517304 0.186199 0.146266 -0.009947 -0.159178 7C 3pz 0.859726 0.337547 -0.624015 0.728595 0.352866 0.631147 7C 3px 0.895380 -0.764178 0.469205 -0.858505 -0.861387 -0.485207 7C 3py 1.028796 -0.487801 -0.270817 0.051811 -0.193166 0.292032 7C 1dz2 -0.076686 -0.012673 0.021630 -0.028272 -0.068196 0.039693 7C 1dxz -0.139888 0.093335 0.055682 0.065343 0.103817 0.046094 7C 1dyz 0.010274 -0.038712 -0.080266 0.034775 -0.001007 -0.032049 7C 1dx2y2 0.065227 0.116022 -0.056940 -0.169454 0.032099 -0.077119 7C 1dxy -0.002789 0.026710 -0.140673 0.077360 -0.020342 0.057702 7C 2dz2 0.381810 0.184963 -0.203878 0.046174 0.221830 -0.454038 7C 2dxz -0.157493 0.659388 -0.489267 0.409090 -0.216801 -0.782433 7C 2dyz 0.182381 0.456425 -0.022598 -0.076767 0.081775 -0.480182 7C 2dx2y2 -0.264365 -0.313909 0.692762 -0.083322 0.154549 0.610182 7C 2dxy -0.274998 0.008844 0.345285 0.386739 -0.188326 0.173448 7C 1f0 -0.027477 0.039346 0.069696 -0.071267 0.057763 -0.019205 7C 1f+1 -0.030658 -0.062457 0.168955 -0.015522 0.010369 0.142959 7C 1f-1 -0.041079 -0.012725 -0.042411 0.156899 -0.064260 0.025031 7C 1f+2 0.028251 -0.014703 -0.123951 0.181486 -0.094301 -0.047249 7C 1f-2 0.176410 -0.200012 -0.071779 -0.132076 -0.024822 -0.029593 7C 1f+3 -0.064912 0.356191 0.075892 -0.127088 0.192295 -0.162050 7C 1f-3 0.035394 -0.100403 0.075725 0.078344 -0.054336 0.125858 8C 1s 0.008528 -0.006519 -0.015007 -0.008508 -0.001370 0.003491 8C 2s 0.029368 -0.022444 -0.047945 -0.032604 -0.004829 0.009078 8C 3s -0.144532 0.014978 0.478676 0.245486 0.027684 0.025624 8C 4s -0.511176 1.464406 -0.271538 1.116863 0.393992 -0.506667 8C 5s 2.455791 -0.064310 0.156735 0.043563 0.398792 0.127356 8C 1pz 0.022792 0.075332 -0.108009 0.081357 0.000579 0.081315 8C 1px -0.074123 0.009894 -0.022044 -0.032019 0.020286 -0.031000 8C 1py 0.014435 -0.051769 0.098289 -0.047602 0.068221 -0.037455 8C 2pz 0.404935 -0.540953 0.254180 -0.243293 0.255639 0.379945 8C 2px -0.001888 0.445470 0.651848 0.282580 0.006767 0.202475 8C 2py 0.666881 0.790715 -0.736325 0.258714 0.586101 -0.098310 8C 3pz -0.381239 -0.029481 -0.031824 -0.053840 -0.022834 -0.102309 8C 3px 0.056362 -0.071483 0.026021 -0.210977 -0.343694 0.409027 8C 3py 0.356028 0.108340 0.060094 0.060264 -0.015248 0.007703 8C 1dz2 0.057256 0.080179 -0.004989 0.073912 -0.041452 -0.013999 8C 1dxz -0.136709 -0.029445 0.048751 0.044349 -0.021216 0.021404 8C 1dyz -0.054343 -0.032773 -0.138162 0.006755 -0.046083 0.037023 8C 1dx2y2 0.129491 -0.022546 -0.001072 -0.131484 -0.008745 -0.038552 8C 1dxy -0.075654 -0.039086 -0.108292 0.026803 0.002127 0.034241 8C 2dz2 -0.117326 0.139607 0.043114 0.134557 -0.209884 0.039519 8C 2dxz 0.194891 0.118270 -0.022321 -0.057081 0.265536 -0.219518 8C 2dyz 0.073933 -0.149990 0.537142 -0.160531 0.088730 -0.103378 8C 2dx2y2 -0.037528 -0.331101 0.140487 -0.293080 0.059163 -0.142619 8C 2dxy 0.035907 0.022765 -0.019552 0.111568 -0.067277 0.394092 8C 1f0 -0.012544 -0.041993 -0.073995 -0.007263 0.013195 -0.016600 8C 1f+1 -0.248826 -0.166406 0.075724 -0.054742 -0.173596 -0.073585 8C 1f-1 -0.168879 -0.048854 -0.029823 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0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.012605 -0.004480 0.003756 -0.005936 0.022498 -0.032299 0Cr 2s 0.027160 -0.013309 0.006705 -0.014974 0.059629 -0.057263 0Cr 3s 0.231020 -0.088221 0.066580 -0.112459 0.431175 -0.571152 0Cr 4s -0.474017 0.223612 -0.104621 0.250656 -0.998250 1.038241 0Cr 5s 1.364747 -0.797789 -0.375790 -0.577622 2.870495 -2.223003 0Cr 6s -0.130272 0.105688 0.014969 0.082428 -0.346980 0.165455 0Cr 1pz -0.012827 0.002669 0.000445 -0.000912 -0.001842 0.004926 0Cr 1px -0.006608 0.000321 -0.001162 -0.001933 0.004604 -0.014923 0Cr 1py 0.009061 -0.000591 0.001358 -0.003251 -0.002917 -0.001401 0Cr 2pz 0.056654 -0.013591 0.003655 0.006724 0.014420 -0.013819 0Cr 2px 0.029836 -0.002656 0.005186 0.010943 -0.021491 0.072313 0Cr 2py -0.044518 0.004504 -0.007012 0.012573 0.010810 -0.003280 0Cr 3pz -0.158014 0.052244 -0.067937 -0.090709 -0.083674 -0.068066 0Cr 3px -0.090061 0.011224 -0.043923 -0.053522 0.034624 -0.208932 0Cr 3py 0.161965 0.024719 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0.015126 0.051320 2C 1dyz 0.022827 -0.012823 0.026983 -0.013300 0.044982 -0.105624 2C 1dx2y2 0.023525 0.024183 -0.016470 0.030080 0.002536 0.056532 2C 1dxy 0.030328 0.112140 0.047161 0.116448 0.063515 0.071921 2C 2dz2 0.084087 -0.152637 -0.347029 -0.040344 -0.293018 -0.155356 2C 2dxz 0.219052 -0.009394 0.094966 -0.076402 0.008084 -0.079303 2C 2dyz 0.045559 -0.092674 -0.091546 0.039817 -0.146516 -0.229719 2C 2dx2y2 -0.234896 0.039461 0.215829 -0.032524 0.194350 0.122035 2C 2dxy 0.135431 0.029971 0.227800 -0.009264 0.082874 0.249681 2C 1f0 0.045095 -0.100439 -0.038167 -0.095280 -0.015260 -0.078756 2C 1f+1 -0.133586 0.110831 0.032471 0.077411 0.008733 -0.162663 2C 1f-1 -0.044422 0.097646 0.005721 0.052138 -0.021992 -0.137302 2C 1f+2 -0.111289 0.038325 0.030142 0.016436 0.061258 -0.060224 2C 1f-2 0.152306 -0.249472 0.005346 -0.216464 0.114549 0.103650 2C 1f+3 -0.099670 0.211524 0.012590 0.164201 -0.061815 -0.018056 2C 1f-3 0.140699 -0.049856 -0.112560 -0.010772 -0.118161 0.115187 3C 1s 0.012344 -0.010608 -0.008441 0.001994 0.020508 -0.008245 3C 2s 0.039412 -0.035883 -0.036041 0.009755 0.080315 -0.024238 3C 3s -0.277950 0.061746 0.438954 -0.171682 -0.606889 -0.036740 3C 4s -1.138504 1.749651 -0.121012 0.470626 -1.699843 1.270813 3C 5s 0.692813 -1.477281 0.753699 -1.067185 0.665133 -1.362769 3C 1pz -0.018148 -0.007046 0.008546 -0.055259 0.089611 -0.050385 3C 1px -0.107288 -0.056461 -0.026140 0.028667 0.058679 -0.085543 3C 1py 0.014704 0.034270 0.011367 -0.013211 -0.075679 0.014693 3C 2pz -0.444080 0.963347 -0.499329 -0.148915 -0.244300 0.416759 3C 2px 0.239522 -0.118851 -0.188011 -0.154029 1.195887 -0.514579 3C 2py 0.345967 -0.181498 0.334761 -0.882641 0.042681 -0.492536 3C 3pz 0.012885 -0.212319 0.132802 -0.110297 -0.063583 -0.040851 3C 3px 0.296634 0.039689 -0.108192 0.102497 -0.334601 -0.371213 3C 3py 0.079174 0.006298 -0.155271 0.333531 0.062592 0.107109 3C 1dz2 0.060484 -0.101130 -0.160140 0.179980 0.081559 0.079847 3C 1dxz -0.054833 0.064429 -0.030327 -0.058277 0.037548 0.008102 3C 1dyz 0.126650 -0.006342 -0.038967 -0.034017 0.000986 -0.011953 3C 1dx2y2 -0.002489 -0.058724 0.176615 -0.001515 -0.055065 -0.017805 3C 1dxy 0.105156 -0.005295 -0.107605 -0.024006 0.083605 -0.045208 3C 2dz2 -0.128780 0.165748 -0.254287 -0.045696 -0.054259 0.174338 3C 2dxz -0.028882 0.127391 0.105505 -0.002408 -0.017726 -0.087387 3C 2dyz 0.001818 -0.171840 0.194133 -0.107971 0.076209 -0.099095 3C 2dx2y2 0.290797 -0.093857 0.258352 -0.182942 0.034268 -0.260328 3C 2dxy -0.059221 -0.130281 -0.163297 0.091448 0.023531 0.168698 3C 1f0 -0.052245 0.028063 -0.062242 0.000499 0.016465 0.059679 3C 1f+1 -0.029728 -0.043193 0.098049 0.153960 -0.222879 0.079940 3C 1f-1 0.037268 -0.182616 -0.014662 0.216266 -0.008404 0.124231 3C 1f+2 0.032663 0.129717 0.010983 -0.247031 0.107047 -0.019476 3C 1f-2 0.003613 -0.068305 0.110804 0.047587 -0.161799 -0.049949 3C 1f+3 -0.000322 0.074543 0.046054 -0.074137 -0.115276 -0.022301 3C 1f-3 0.068211 -0.133527 0.051299 0.133874 -0.010245 0.046095 4C 1s -0.002539 -0.000174 0.000080 0.001095 -0.002566 0.006102 4C 2s -0.008721 0.004382 0.000936 -0.000690 -0.004645 0.014272 4C 3s 0.151651 -0.370714 0.128024 0.276942 -0.021614 -0.032196 4C 4s -0.814171 2.176228 -0.439761 -1.735370 0.500919 -0.113347 4C 5s -1.360967 -0.105639 0.089396 0.240532 -0.115219 1.326527 4C 1pz -0.070561 0.048233 0.053517 -0.044676 0.100437 -0.021157 4C 1px 0.031294 0.031292 0.001944 0.031724 -0.053119 0.018872 4C 1py -0.016235 0.011194 0.033886 -0.026426 0.057245 -0.003787 4C 2pz 0.624481 -0.073175 -1.030861 -0.003178 -1.148930 -0.550733 4C 2px -0.025292 -0.426155 0.416495 -0.566049 0.748106 -0.032356 4C 2py 0.169224 -0.103394 -0.430709 -0.219208 -0.454648 -0.471860 4C 3pz -0.690410 0.890261 -0.270354 -1.321904 0.278433 -0.915882 4C 3px -0.484352 0.488342 -0.293153 -0.162179 0.771219 -0.285810 4C 3py -0.620004 0.923318 -0.226273 -0.758703 0.492416 -0.542882 4C 1dz2 -0.013247 0.030951 0.092526 0.052399 0.071666 -0.069205 4C 1dxz -0.015661 0.008934 -0.073156 0.094948 -0.058276 0.003033 4C 1dyz 0.113005 -0.007225 -0.060826 -0.076373 -0.081460 -0.042169 4C 1dx2y2 0.104125 0.050945 0.002930 -0.049852 0.013759 -0.003039 4C 1dxy -0.058238 0.145353 -0.050005 0.034106 -0.040405 -0.097247 4C 2dz2 -0.516385 0.043916 -0.244173 0.110880 -0.128759 0.455346 4C 2dxz -0.066883 -0.401574 1.139794 -0.470826 1.074605 0.895143 4C 2dyz -0.577053 0.220515 0.347776 -0.053095 0.458838 0.618323 4C 2dx2y2 0.647329 -0.185849 -0.545757 -0.361748 -0.382881 -0.424830 4C 2dxy -0.107446 0.090672 0.517586 -0.280174 0.620842 -0.139225 4C 1f0 -0.152692 0.058344 0.093997 0.088627 0.050472 -0.073512 4C 1f+1 -0.044015 -0.079685 0.086599 0.000837 0.034472 0.076306 4C 1f-1 0.136038 -0.090250 -0.081407 -0.026402 -0.056795 0.080187 4C 1f+2 0.137546 0.001176 -0.113160 -0.019761 0.004914 0.011007 4C 1f-2 0.027102 0.033057 0.013596 0.036280 0.032594 0.036478 4C 1f+3 -0.242326 0.290473 0.014198 0.201368 0.024971 -0.210947 4C 1f-3 0.028335 0.030733 0.012716 0.102380 0.079016 0.132427 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-0.089246 0.020851 5C 1dyz 0.035904 0.027871 0.025663 0.011634 -0.037388 0.062104 5C 1dx2y2 0.007465 -0.154744 0.026863 0.049149 -0.077711 -0.034954 5C 1dxy 0.035816 -0.029541 0.018708 -0.021907 0.127645 -0.030976 5C 2dz2 0.072759 0.307865 -0.144569 -0.132816 -0.300981 0.058425 5C 2dxz 0.867492 -0.259894 0.059461 -0.406542 0.902679 -0.352981 5C 2dyz -0.248141 0.178131 0.058533 0.185779 0.355768 -0.029253 5C 2dx2y2 -0.572222 0.615786 -0.185778 -0.473915 0.388936 0.003731 5C 2dxy -0.930227 0.710198 -0.247298 0.078297 -1.137671 0.291043 5C 1f0 0.118399 -0.165387 -0.139485 0.224028 0.160420 0.045568 5C 1f+1 0.045281 -0.085644 0.216622 0.024320 -0.078947 -0.128916 5C 1f-1 0.080205 0.016209 -0.134666 0.005980 0.040588 0.079521 5C 1f+2 -0.002513 0.056116 0.072464 -0.136674 -0.012050 -0.092444 5C 1f-2 -0.150001 -0.007380 0.201693 -0.053007 -0.135717 -0.067128 5C 1f+3 0.059381 -0.060005 0.224325 0.036773 -0.111444 -0.039247 5C 1f-3 -0.064447 -0.079994 0.072518 0.111627 -0.159420 0.155202 6C 1s 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0.089298 0.020852 6C 1dyz 0.037888 -0.025306 -0.025581 -0.011685 0.037471 0.062107 6C 1dx2y2 -0.003718 0.154893 -0.026830 -0.049116 0.077693 -0.034920 6C 1dxy 0.033764 0.032029 -0.018688 0.021996 -0.127627 -0.030929 6C 2dz2 0.093985 -0.302133 0.144784 0.132639 0.301125 0.058260 6C 2dxz 0.847471 0.321260 -0.058830 0.408430 -0.902263 -0.352626 6C 2dyz -0.233929 -0.195024 -0.058975 -0.185620 -0.356143 -0.029443 6C 2dx2y2 -0.527038 -0.654736 0.184677 0.473739 -0.389600 0.003618 6C 2dxy -0.878688 -0.775023 0.246131 -0.080019 1.137103 0.290523 6C 1f0 -0.106457 -0.173379 -0.139739 0.224012 0.160293 -0.045563 6C 1f+1 -0.039299 -0.088775 0.216509 0.024239 -0.078983 0.128853 6C 1f-1 -0.081003 0.010541 -0.134643 0.005865 0.040542 -0.079494 6C 1f+2 -0.001470 0.056094 0.072532 -0.136784 -0.012010 0.092416 6C 1f-2 0.150094 0.003269 0.201794 -0.052757 -0.135635 0.067079 6C 1f+3 -0.055230 -0.064148 0.224183 0.036689 -0.111454 0.039219 6C 1f-3 0.069986 -0.075148 0.072501 0.111815 -0.159397 -0.155196 7C 1s -0.002544 -0.000013 -0.000082 -0.001095 0.002567 0.006101 7C 2s -0.008384 -0.005008 -0.000941 0.000691 0.004643 0.014269 7C 3s 0.125199 0.380479 -0.128201 -0.276620 0.021480 -0.032016 7C 4s -0.659092 -2.228116 0.440487 1.733719 -0.500525 -0.113938 7C 5s -1.365237 0.007866 -0.091287 -0.241875 0.114521 1.326609 7C 1pz 0.066892 0.053195 0.053576 -0.044660 0.100552 0.021145 7C 1px -0.033447 0.029009 0.001965 0.031674 -0.053209 -0.018819 7C 1py 0.015371 0.012349 0.033903 -0.026458 0.057274 0.003766 7C 2pz -0.616364 -0.118616 -1.030827 -0.003730 -1.149304 0.550951 7C 2px 0.054846 -0.423506 0.416454 -0.566035 0.748978 0.031554 7C 2py -0.160790 -0.115821 -0.430351 -0.219281 -0.454410 0.471860 7C 3pz 0.626704 0.935843 -0.269050 -1.321077 0.278656 0.915385 7C 3px 0.448843 0.521465 -0.293306 -0.161519 0.772213 0.285652 7C 3py 0.553348 0.964212 -0.225606 -0.757930 0.492957 0.542648 7C 1dz2 -0.010660 -0.031769 -0.092584 -0.052466 -0.071693 -0.069270 7C 1dxz -0.015046 -0.009999 0.073251 -0.095023 0.058285 0.003004 7C 1dyz 0.112001 0.015301 0.060984 0.076509 0.081548 -0.042168 7C 1dx2y2 0.107652 -0.043386 -0.002850 0.050053 -0.013745 -0.002947 7C 1dxy -0.047889 -0.149150 0.049994 -0.034196 0.040347 -0.097426 7C 2dz2 -0.513111 -0.081251 0.243697 -0.110886 0.128512 0.455352 7C 2dxz -0.093746 0.394951 -1.140118 0.471386 -1.075025 0.896033 7C 2dyz -0.559387 -0.261781 -0.348432 0.052869 -0.459236 0.618568 7C 2dx2y2 0.631475 0.232453 0.546836 0.361668 0.383560 -0.424760 7C 2dxy -0.099817 -0.097810 -0.517700 0.279889 -0.620935 -0.139306 7C 1f0 0.147971 0.069126 0.094235 0.088759 0.050611 0.073661 7C 1f+1 0.049461 -0.076167 0.086728 0.000753 0.034585 -0.076474 7C 1f-1 -0.129187 -0.099739 -0.081614 -0.026524 -0.056935 -0.080332 7C 1f+2 -0.137243 -0.008757 -0.113464 -0.019812 0.004746 -0.011064 7C 1f-2 -0.029369 0.030970 0.013485 0.036261 0.032566 -0.036391 7C 1f+3 0.220898 0.307017 0.014513 0.201712 0.025064 0.211412 7C 1f-3 -0.030592 0.028702 0.012547 0.102266 0.078963 -0.132396 8C 1s 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-0.037569 0.008074 8C 1dyz 0.125778 0.015318 0.039153 0.034120 -0.000916 -0.011946 8C 1dx2y2 -0.006436 0.058445 -0.176660 0.001613 0.055008 -0.017738 8C 1dxy 0.104391 0.012777 0.107788 0.024070 -0.083505 -0.045221 8C 2dz2 -0.117060 -0.174767 0.253964 0.045384 0.054209 0.174197 8C 2dxz -0.019449 -0.128896 -0.105493 0.002548 0.017616 -0.087415 8C 2dyz -0.010287 0.171677 -0.194282 0.108335 -0.076269 -0.098864 8C 2dx2y2 0.283645 0.114624 -0.258114 0.183815 -0.034224 -0.260150 8C 2dxy -0.068641 0.125449 0.163429 -0.091958 -0.023379 0.168695 8C 1f0 0.050189 0.031782 -0.062154 0.000576 0.016486 -0.059674 8C 1f+1 0.032628 -0.040973 0.097851 0.154167 -0.222894 -0.079894 8C 1f-1 -0.024338 -0.184715 -0.014669 0.216271 -0.008445 -0.124216 8C 1f+2 -0.041687 0.127090 0.010919 -0.247088 0.107039 0.019435 8C 1f-2 0.001227 -0.068432 0.110764 0.047579 -0.161782 0.049921 8C 1f+3 -0.004891 0.074373 0.046177 -0.074220 -0.115207 0.022318 8C 1f-3 -0.058747 -0.138061 0.051173 0.133811 -0.010295 -0.046102 9C 1s -0.010120 -0.004070 -0.008819 0.003645 -0.008173 0.000851 9C 2s -0.036646 -0.016031 -0.035805 0.011497 -0.031321 -0.000174 9C 3s 0.263625 0.047774 0.267243 -0.022571 0.127879 0.116019 9C 4s 1.307338 1.079519 1.292666 -0.452609 1.736095 -0.882140 9C 5s -0.923219 -1.289613 0.192564 1.537865 -1.242501 -1.258761 9C 1pz -0.053703 -0.004699 0.058289 -0.007045 0.021899 -0.030892 9C 1px -0.019914 -0.039840 -0.054445 -0.058099 0.011221 0.055633 9C 1py 0.065499 0.131161 0.079815 0.024032 0.077980 0.067816 9C 2pz -0.707368 -0.692422 -0.842094 0.090490 -1.069911 0.602847 9C 2px -0.159071 -0.347500 0.464950 -0.546404 0.591893 -0.195044 9C 2py 0.088007 0.063376 0.143465 0.154301 -0.002916 0.553219 9C 3pz 0.153314 0.320806 -0.202636 -0.297034 0.235161 0.369861 9C 3px -0.208465 0.080027 0.137625 0.025414 -0.380623 -0.036406 9C 3py -0.120692 0.006693 -0.086113 -0.213629 -0.074590 0.241117 9C 1dz2 0.096040 0.001961 0.057281 -0.064228 0.106705 0.078791 9C 1dxz 0.012465 -0.018308 -0.032599 -0.029225 -0.015110 0.051292 9C 1dyz 0.021821 0.014524 -0.026770 0.013162 -0.044883 -0.105662 9C 1dx2y2 0.025211 -0.022447 0.016491 -0.030021 -0.002538 0.056516 9C 1dxy 0.038435 -0.109762 -0.047031 -0.116526 -0.063457 0.071784 9C 2dz2 0.072437 0.158432 0.346856 0.040573 0.292817 -0.155287 9C 2dxz 0.217980 0.025174 -0.094722 0.076475 -0.007820 -0.079362 9C 2dyz 0.038898 0.095840 0.091270 -0.039595 0.146282 -0.229725 9C 2dx2y2 -0.231410 -0.056364 -0.216008 0.032340 -0.194470 0.122040 9C 2dxy 0.137625 -0.020383 -0.227726 0.009509 -0.082713 0.249687 9C 1f0 -0.037578 -0.103458 -0.038318 -0.095262 -0.015296 0.078663 9C 1f+1 0.125328 0.120041 0.032722 0.077555 0.008797 0.162925 9C 1f-1 0.037314 0.100536 0.005780 0.052181 -0.021935 0.137498 9C 1f+2 0.108339 0.046174 0.030264 0.016512 0.061333 0.060315 9C 1f-2 -0.134066 -0.259793 0.005035 -0.216661 0.114497 -0.104054 9C 1f+3 0.084154 0.218209 0.012880 0.164300 -0.061759 0.018358 9C 1f-3 -0.136679 -0.059793 -0.112710 -0.010975 -0.118275 -0.115301 10H 1s 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0.038870 6C 1f+1 -0.218280 0.219865 0.119210 0.165607 -0.163338 0.001887 6C 1f-1 0.149916 -0.121513 0.010408 -0.151567 0.116599 -0.038327 6C 1f+2 -0.097189 0.121723 -0.011596 0.097371 -0.045581 0.144880 6C 1f-2 -0.270785 0.203302 0.006633 -0.172353 -0.018706 -0.299347 6C 1f+3 0.013433 0.025709 -0.138319 -0.127181 0.137515 -0.314715 6C 1f-3 0.258524 -0.283940 -0.064591 -0.083068 0.094705 0.063143 7C 1s 0.001159 0.001919 -0.003886 0.001911 0.003745 0.001161 7C 2s 0.002618 0.007704 -0.012565 0.007917 0.011561 0.004703 7C 3s -0.036499 -0.140132 0.202201 -0.267784 -0.032152 -0.015868 7C 4s 0.112043 0.744708 -1.096863 1.341935 -0.132520 -0.117456 7C 5s -0.083030 -0.336272 0.864363 -1.098183 -0.009303 -0.250264 7C 1pz 0.040801 -0.062162 0.040468 -0.043241 -0.130724 -0.086962 7C 1px -0.069009 -0.077744 0.034140 -0.142712 -0.076859 -0.036247 7C 1py 0.001800 -0.058296 0.012861 -0.086688 -0.065781 -0.062825 7C 2pz -0.134339 0.255000 -0.318585 0.515097 1.093906 0.938003 7C 2px 0.420093 0.645067 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-0.090474 -0.001667 -0.257528 -0.149155 2C 1dz2 0.060915 -0.100152 0.239638 -0.199624 -0.005561 0.000285 2C 1dxz 0.106849 0.148690 0.075184 -0.078790 -0.044279 -0.012683 2C 1dyz -0.072875 0.250659 -0.226087 0.154024 -0.035894 -0.000610 2C 1dx2y2 0.139654 -0.258942 0.234449 -0.168447 0.069058 -0.008748 2C 1dxy 0.122707 0.154314 -0.124006 0.113657 0.018144 -0.007820 2C 2dz2 -0.026178 -0.047206 0.609378 -0.602447 -0.212722 -0.045487 2C 2dxz 0.190248 -0.216579 0.194926 -0.258834 -0.025147 -0.034934 2C 2dyz -0.050438 0.090873 0.242351 -0.345933 -0.194533 0.052619 2C 2dx2y2 -0.085887 0.291523 -0.586834 0.543491 0.083962 0.074701 2C 2dxy 0.322940 -0.058597 0.054173 -0.013532 0.082073 0.042255 2C 1f0 -0.067491 0.111558 -0.243938 0.252391 0.042050 -0.002603 2C 1f+1 0.038098 0.203982 0.091151 -0.203242 -0.136509 -0.011511 2C 1f-1 -0.022823 -0.216476 -0.023405 0.114200 0.115188 0.001042 2C 1f+2 0.036026 -0.106190 -0.085083 0.085018 0.086494 0.028175 2C 1f-2 0.057835 -0.048613 0.062905 -0.172429 -0.003497 0.023103 2C 1f+3 -0.024441 -0.115985 0.070769 -0.052790 -0.033799 0.004556 2C 1f-3 0.121680 0.150634 0.070474 -0.131406 -0.113821 -0.014670 3C 1s -0.011394 0.001609 -0.001966 0.000154 -0.012564 0.012562 3C 2s -0.035941 0.006228 -0.008380 0.002886 -0.059062 0.067854 3C 3s 0.070810 -0.019422 0.099623 -0.098915 0.891869 -1.205983 3C 4s 1.858852 -0.322009 0.074866 0.332743 -0.311608 1.037782 3C 5s 0.690340 -0.014883 -0.128477 -0.477532 2.300279 -1.452566 3C 1pz 0.057057 -0.005629 -0.027551 0.022922 -0.175003 0.287693 3C 1px -0.009267 0.013971 0.008954 0.019155 0.147195 -0.210833 3C 1py 0.180288 -0.038639 0.004837 0.067021 0.153900 -0.260621 3C 2pz 0.425136 0.100176 -0.047778 0.109123 -0.862185 0.953136 3C 2px -0.254776 -0.046470 -0.036205 -0.091904 -0.469080 0.380964 3C 2py -0.538319 0.198321 0.057001 -0.317532 1.028698 -1.733864 3C 3pz 0.248297 -0.097474 0.003712 -0.029251 0.572649 -0.365192 3C 3px -0.150186 -0.016558 0.010029 -0.099382 0.315220 -0.101964 3C 3py -0.418127 -0.069085 -0.007531 0.073618 -0.453739 0.513690 3C 1dz2 -0.220005 0.062699 -0.009816 -0.063337 0.078162 -0.156828 3C 1dxz -0.085494 0.044097 0.007665 -0.047262 -0.124038 0.145728 3C 1dyz 0.098138 -0.026499 0.005435 0.028893 0.026828 -0.061254 3C 1dx2y2 -0.306767 -0.014027 0.006978 -0.110775 0.042038 -0.074328 3C 1dxy -0.018585 0.034421 0.012109 -0.001666 0.011800 -0.110692 3C 2dz2 -0.000931 0.101384 0.000124 -0.005616 0.031369 -0.089519 3C 2dxz 0.191631 -0.049305 -0.002318 -0.001162 -0.067794 -0.020545 3C 2dyz -0.120843 0.055011 -0.001752 -0.130934 0.373081 -0.430669 3C 2dx2y2 -0.458097 -0.033273 -0.001775 -0.194865 0.087244 -0.055902 3C 2dxy 0.271127 0.050431 0.004916 0.144198 -0.021865 0.192640 3C 1f0 0.089395 0.022026 -0.015859 0.023384 -0.086049 0.195639 3C 1f+1 0.130869 -0.059851 0.013736 0.063370 0.123658 0.009956 3C 1f-1 -0.008233 -0.078147 -0.020278 0.046299 0.168019 0.023998 3C 1f+2 0.053113 0.100435 0.006841 -0.050245 -0.281830 0.191112 3C 1f-2 -0.115324 -0.050370 0.011731 -0.009378 0.218533 -0.192111 3C 1f+3 0.006899 -0.033804 -0.010852 0.002047 -0.025710 -0.027360 3C 1f-3 0.147818 -0.059642 -0.004906 0.071016 0.274754 -0.262389 4C 1s 0.000719 -0.007517 -0.000630 0.002783 0.003020 0.002149 4C 2s -0.000645 -0.021900 -0.006323 0.013703 0.010032 0.003217 4C 3s 0.127042 -0.073307 0.226725 -0.254810 0.049205 0.213631 4C 4s -0.562391 1.849038 -1.460858 1.165724 -0.858343 -1.347576 4C 5s -0.329107 1.150352 0.396030 -0.314086 -1.097053 0.354723 4C 1pz -0.064989 -0.238051 -0.012658 0.088654 0.108770 -0.033915 4C 1px 0.020677 0.026743 -0.215703 0.252030 0.070361 -0.005393 4C 1py -0.043228 -0.047221 -0.173615 0.211982 0.081545 -0.028100 4C 2pz 0.328114 1.540605 1.160440 -1.871242 -1.374739 -0.145514 4C 2px 0.179593 -0.357059 2.039176 -2.025006 -0.533052 -0.050498 4C 2py 0.271525 0.502056 1.737405 -2.140043 -0.971244 -0.061239 4C 3pz 0.271694 0.617046 -0.012874 -0.524900 -2.362714 -1.503168 4C 3px -0.604247 0.013732 0.160971 -0.412620 -0.463688 -0.341471 4C 3py 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0.074463 0.196168 -0.204589 -0.092458 -0.004245 4C 1f+3 -0.003247 0.076829 -0.057568 -0.026232 -0.008461 0.003113 4C 1f-3 0.033987 -0.029309 -0.336207 0.395518 0.156510 0.012107 5C 1s -0.002182 0.001157 0.000069 0.000213 0.002458 -0.009756 5C 2s -0.006328 0.003627 0.000340 -0.000050 0.007466 -0.029496 5C 3s -0.113494 -0.072775 -0.000195 0.069338 -0.088577 0.241787 5C 4s 0.910602 0.323938 0.045960 -0.451916 0.378844 -0.021330 5C 5s 0.192612 -0.081474 0.243657 0.136862 0.166156 1.721705 5C 1pz -0.027421 0.021202 0.000686 -0.006498 0.040009 -0.146004 5C 1px -0.254716 -0.008825 -0.009884 -0.080379 -0.020563 -0.027676 5C 1py -0.014497 0.021257 -0.008323 -0.016898 -0.138564 0.237591 5C 2pz 0.426577 -0.227035 -0.039565 0.134402 -0.499939 1.138037 5C 2px 1.737083 -0.078560 0.090723 0.366361 -0.232350 0.529854 5C 2py -0.582872 0.002223 0.039115 -0.041693 1.299526 -1.882124 5C 3pz 0.644291 0.223928 0.013089 -0.470345 1.513997 -0.512588 5C 3px 0.970711 0.198495 0.109379 0.160467 0.856679 -0.311573 5C 3py -1.108089 0.123125 -0.079455 0.290281 -2.417812 0.524975 5C 1dz2 0.081736 -0.057155 0.002352 0.033917 0.071807 -0.023325 5C 1dxz 0.050069 -0.012388 0.012197 0.037220 0.014477 0.006817 5C 1dyz -0.056811 0.019636 0.010953 -0.015066 0.129136 -0.202258 5C 1dx2y2 0.066142 -0.035397 -0.000415 0.069314 -0.043197 0.117708 5C 1dxy 0.047309 -0.023723 -0.002956 -0.006481 0.014418 -0.029070 5C 2dz2 -0.479937 0.160372 0.005376 -0.017859 0.116219 -0.332974 5C 2dxz -0.459354 -0.020081 -0.010491 -0.200763 0.298552 -0.680490 5C 2dyz 0.313944 -0.132328 -0.008582 0.033868 -0.369180 0.467202 5C 2dx2y2 0.673668 0.021489 0.004854 -0.189241 -0.109103 0.109664 5C 2dxy 0.115546 0.159464 -0.025409 0.173464 -0.447631 0.669012 5C 1f0 0.035167 -0.002232 0.016983 0.030932 0.132067 -0.198758 5C 1f+1 -0.055581 0.031140 0.002637 0.002380 -0.205760 0.188364 5C 1f-1 0.000747 0.093126 0.014563 -0.051466 -0.168908 0.032933 5C 1f+2 0.089037 -0.068327 -0.013603 0.057739 0.296354 -0.274089 5C 1f-2 -0.231325 0.051699 -0.018866 -0.069978 -0.192995 0.186603 5C 1f+3 -0.262858 0.010299 0.003476 -0.076645 0.158636 -0.212256 5C 1f-3 0.144264 0.001180 -0.003790 0.005126 -0.208013 0.268729 6C 1s 0.002184 -0.001142 -0.000188 -0.000213 0.002453 0.009744 6C 2s 0.006337 -0.003607 -0.000471 0.000052 0.007451 0.029465 6C 3s 0.113317 0.071331 0.015566 -0.069519 -0.088479 -0.242128 6C 4s -0.909504 -0.328080 -0.024911 0.453580 0.378826 0.024903 6C 5s -0.191769 0.025367 0.257252 -0.134089 0.166803 -1.718059 6C 1pz -0.027458 0.020875 0.004044 -0.006548 -0.039929 -0.145966 6C 1px -0.255104 -0.011327 0.009279 -0.080202 0.020665 -0.027575 6C 1py -0.014568 0.018781 0.012852 -0.016664 0.138522 0.237508 6C 2pz 0.427587 -0.229427 -0.012544 0.134994 0.499008 1.137618 6C 2px 1.740110 -0.053097 -0.114560 0.365191 0.231663 0.529042 6C 2py -0.584121 0.009939 -0.035269 -0.043127 -1.298734 -1.881301 6C 3pz 0.645186 0.227893 0.037076 -0.474877 -1.513490 -0.519134 6C 3px 0.971304 0.222165 -0.068294 0.157086 -0.856890 -0.315692 6C 3py -1.109010 0.093656 0.104697 0.297629 2.418048 0.534128 6C 1dz2 -0.081882 0.055051 0.015124 -0.033721 0.071887 0.023389 6C 1dxz -0.050185 0.009279 0.015024 -0.037070 0.014517 -0.006777 6C 1dyz 0.056957 -0.021544 0.006152 0.015276 0.129026 0.202259 6C 1dx2y2 -0.066267 0.034572 0.007924 -0.069352 -0.043034 -0.117730 6C 1dxy -0.047419 0.023731 0.002374 0.006514 0.014403 0.029056 6C 2dz2 0.480697 -0.156582 -0.031060 0.017480 0.115892 0.332231 6C 2dxz 0.460005 0.022952 -0.008953 0.200784 0.297941 0.679754 6C 2dyz -0.314892 0.130477 0.021463 -0.034202 -0.368909 -0.467545 6C 2dx2y2 -0.674819 -0.023906 0.001168 0.189712 -0.109164 -0.108793 6C 2dxy -0.115989 -0.150426 -0.057480 -0.174189 -0.447231 -0.668669 6C 1f0 0.035220 0.001764 -0.017397 0.030639 -0.132030 -0.198708 6C 1f+1 -0.055639 0.030669 0.004217 0.002602 0.205801 0.188309 6C 1f-1 0.000696 0.093997 0.006102 -0.051370 0.169085 0.032859 6C 1f+2 0.089338 -0.069121 -0.002076 0.057426 -0.296432 -0.274033 6C 1f-2 -0.231862 0.045608 0.030883 -0.069494 0.193022 0.186589 6C 1f+3 -0.263487 0.010302 0.000390 -0.076700 -0.158490 -0.212046 6C 1f-3 0.144430 0.000486 0.003375 0.005299 0.207908 0.268507 7C 1s -0.000714 0.007474 0.001016 -0.002777 0.003030 -0.002137 7C 2s 0.000643 0.022736 -0.001401 -0.013710 0.010069 -0.003185 7C 3s -0.126046 0.022942 0.236201 0.256249 0.049005 -0.213256 7C 4s 0.554692 -1.491937 -1.818878 -1.177087 -0.858935 1.343991 7C 5s 0.329469 -1.205862 0.137568 0.313283 -1.098528 -0.359756 7C 1pz -0.065312 -0.235369 -0.038970 0.088444 -0.109090 -0.033999 7C 1px 0.021491 -0.020014 0.214831 0.253313 -0.070670 -0.005499 7C 1py -0.042693 -0.083316 0.158358 0.212920 -0.081875 -0.028188 7C 2pz 0.326497 1.753835 -0.792871 -1.875617 1.378681 -0.144363 7C 2px 0.171499 0.087571 -2.056832 -2.037345 0.535412 -0.049552 7C 2py 0.265967 0.862332 -1.577460 -2.149147 0.974654 -0.060316 7C 3pz 0.270921 0.590848 0.146878 -0.517640 2.364401 -1.494443 7C 3px -0.605086 0.046145 -0.149391 -0.412661 0.464461 -0.339851 7C 3py -0.388257 0.470164 0.111388 -0.337258 1.613877 -1.122444 7C 1dz2 0.057058 -0.078827 -0.118936 -0.077343 -0.021432 0.003424 7C 1dxz 0.085606 0.011280 -0.034900 -0.053662 0.012255 -0.028985 7C 1dyz -0.059746 -0.147104 -0.030034 0.044950 -0.069798 0.001810 7C 1dx2y2 0.057282 -0.132103 -0.085314 -0.013751 -0.051655 0.018407 7C 1dxy 0.019364 -0.109620 -0.009346 0.024880 -0.037474 0.010342 7C 2dz2 0.195730 0.520442 -0.755905 -1.171920 0.581108 -0.087429 7C 2dxz -0.655122 0.740876 0.506379 0.200774 0.397816 -0.155539 7C 2dyz 0.279910 0.610773 -0.466483 -0.830213 0.424032 0.013390 7C 2dx2y2 -0.208045 -0.592896 0.536788 0.875396 -0.573337 0.281988 7C 2dxy -0.353664 0.048978 0.611474 0.687447 -0.190197 0.144504 7C 1f0 -0.088323 -0.054180 0.109511 0.164741 -0.048524 0.027145 7C 1f+1 -0.041551 -0.101337 0.040384 0.036305 -0.027231 0.073543 7C 1f-1 0.017395 0.131512 0.190935 0.083842 0.011442 0.034638 7C 1f+2 -0.067681 0.267103 0.375777 0.197744 0.095222 -0.043053 7C 1f-2 0.161504 0.114957 -0.174998 -0.205708 0.092735 -0.004159 7C 1f+3 -0.002934 0.062719 0.072848 -0.025746 0.008595 0.002973 7C 1f-3 0.035246 -0.100466 0.319686 0.397338 -0.157095 0.011994 8C 1s 0.011406 -0.001102 -0.002303 -0.000192 -0.012562 -0.012572 8C 2s 0.035976 -0.004100 -0.009617 -0.003051 -0.059044 -0.067891 8C 3s -0.070417 -0.003721 0.100839 0.100865 0.891409 1.206224 8C 4s -1.863391 0.292008 0.151249 -0.331006 -0.310588 -1.036350 8C 5s -0.690985 0.034272 -0.124615 0.483031 2.300061 1.460775 8C 1pz 0.057275 -0.011627 0.025258 0.023329 0.174886 0.287710 8C 1px -0.009276 0.015639 -0.005859 0.018954 -0.147135 -0.210767 8C 1py 0.180859 -0.035950 -0.014163 0.066666 -0.153904 -0.260582 8C 2pz 0.426605 0.088198 0.065798 0.110357 0.861820 0.953121 8C 2px -0.254766 -0.054312 0.026804 -0.090903 0.469116 0.381579 8C 2py -0.539825 0.205294 -0.008816 -0.318912 -1.027513 -1.733680 8C 3pz 0.248548 -0.092375 -0.024928 -0.030752 -0.572733 -0.366699 8C 3px -0.150339 -0.013366 -0.011879 -0.100119 -0.315149 -0.102678 8C 3py -0.419024 -0.071547 -0.006682 0.075019 0.453507 0.515264 8C 1dz2 0.220522 -0.058594 -0.024361 0.063173 0.078027 0.156638 8C 1dxz 0.085822 -0.044364 -0.002629 0.047110 -0.124085 -0.145650 8C 1dyz -0.098442 0.024346 0.011579 -0.028736 0.026837 0.061274 8C 1dx2y2 0.307445 0.012865 0.007828 0.110745 0.041931 0.074192 8C 1dxy 0.018697 -0.036223 0.004360 0.001740 0.011715 0.110722 8C 2dz2 0.001054 -0.099080 -0.021739 0.005608 0.031284 0.089598 8C 2dxz -0.192209 0.048044 0.009021 0.001246 -0.067772 0.020615 8C 2dyz 0.121477 -0.053230 -0.014971 0.131394 0.372795 0.430998 8C 2dx2y2 0.459016 0.033952 0.002310 0.194828 0.087002 0.055780 8C 2dxy -0.271536 -0.050667 -0.003864 -0.144149 -0.021723 -0.192363 8C 1f0 0.089613 0.018151 0.019681 0.023562 0.085978 0.195518 8C 1f+1 0.131097 -0.055037 -0.027164 0.063086 -0.123806 0.009965 8C 1f-1 -0.008385 -0.080645 0.002813 0.046241 -0.168225 0.023989 8C 1f+2 0.053078 0.099374 0.014971 -0.049978 0.281964 0.190911 8C 1f-2 -0.115520 -0.046663 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0.031379 2C 2dz2 -0.322766 0.488107 -0.178071 0.252194 -0.104016 -0.013574 2C 2dxz 0.377042 -0.323894 0.094599 -0.069826 -0.053689 -0.015670 2C 2dyz 0.353771 -0.294676 0.026347 -0.013620 -0.236697 0.032155 2C 2dx2y2 0.192607 -0.263577 0.073892 -0.075064 0.064561 -0.005336 2C 2dxy 0.115539 -0.008125 0.136430 0.073720 -0.098441 0.031715 2C 1f0 0.002918 0.038156 0.041762 0.074939 0.005198 -0.056698 2C 1f+1 0.082419 -0.090673 -0.142421 -0.102651 -0.047079 0.048362 2C 1f-1 -0.004421 -0.035507 0.158815 0.007322 -0.124703 0.007269 2C 1f+2 0.207629 -0.192043 0.076607 -0.045130 0.005361 -0.016873 2C 1f-2 0.289551 -0.082138 0.079347 0.352819 0.108529 -0.281190 2C 1f+3 -0.003195 -0.238571 0.022436 -0.584646 -0.225461 0.430840 2C 1f-3 0.151031 -0.017085 -0.076467 0.079689 -0.006078 -0.053153 3C 1s -0.000759 -0.000634 -0.007812 0.004640 -0.011778 -0.007903 3C 2s -0.002057 -0.002110 -0.033079 0.024361 -0.061521 -0.041119 3C 3s 0.007716 -0.042983 0.348174 -0.418244 1.066523 0.667049 3C 4s 0.158068 0.394702 0.648088 0.297234 -0.856053 -0.317824 3C 5s 0.213077 1.879230 4.917010 0.602560 -2.433379 1.827977 3C 1pz -0.030426 0.021904 -0.063141 0.106456 -0.284422 -0.181883 3C 1px -0.017393 -0.036869 -0.008131 -0.070911 0.186772 0.051188 3C 1py -0.029206 -0.011770 0.015960 -0.094805 0.215781 0.097245 3C 2pz 0.068290 0.147329 -0.165674 0.316759 -0.812646 -0.591184 3C 2px -0.075621 -0.004006 -0.356862 0.074619 -0.131268 -0.230801 3C 2py -0.170529 -0.129331 0.230869 -0.548931 1.332798 0.688467 3C 3pz 0.037227 0.266525 0.906261 0.047769 -0.286881 0.353051 3C 3px 0.072399 0.222967 0.393101 0.033862 -0.178298 0.186393 3C 3py -0.029841 -0.326894 -1.050593 0.014506 0.108681 -0.400463 3C 1dz2 0.043418 -0.040360 -0.158994 -0.012643 0.035415 -0.082935 3C 1dxz 0.018656 -0.000721 0.080192 0.019085 -0.024638 0.039611 3C 1dyz -0.021744 0.010186 0.035449 -0.025492 0.052524 0.047040 3C 1dx2y2 0.014191 0.080438 -0.105022 0.003122 0.023001 0.029845 3C 1dxy 0.015676 -0.061130 0.098856 -0.080284 0.217313 0.150878 3C 2dz2 0.026523 -0.021478 0.017335 0.012793 -0.054099 -0.078699 3C 2dxz 0.006567 0.039836 0.099169 -0.048566 0.151146 0.117433 3C 2dyz -0.009167 -0.022496 0.263817 -0.103010 0.209477 0.223101 3C 2dx2y2 -0.060495 0.061025 -0.072032 0.015827 -0.032795 -0.000150 3C 2dxy -0.038278 -0.070124 0.162253 0.083821 -0.206203 -0.105010 3C 1f0 -0.019356 0.030192 0.016928 0.103678 -0.278173 -0.163036 3C 1f+1 0.045641 0.059376 -0.154554 0.077567 -0.230630 -0.141899 3C 1f-1 0.074936 -0.033413 -0.182886 0.106960 -0.339434 -0.239008 3C 1f+2 -0.045284 -0.002132 0.279140 -0.027125 0.101673 0.169964 3C 1f-2 0.005484 0.010222 -0.060711 -0.023347 0.048196 0.009959 3C 1f+3 0.010288 0.029739 -0.049997 -0.016482 0.023845 0.011786 3C 1f-3 0.022686 -0.070329 -0.173547 -0.016951 -0.006641 -0.122033 4C 1s -0.003001 0.000230 0.008033 0.002179 -0.006618 0.000128 4C 2s -0.012794 0.004274 0.022398 0.006698 -0.017916 -0.001012 4C 3s 0.355404 -0.303826 0.110527 -0.024454 -0.038178 0.091565 4C 4s -1.207557 1.256694 -1.718187 -0.298707 1.133221 -0.546927 4C 5s -0.721447 0.667276 -2.584669 -0.308837 1.756993 0.171912 4C 1pz -0.122974 0.084303 0.082386 0.042271 -0.037128 -0.021205 4C 1px -0.032600 0.017096 0.076307 0.119662 0.027080 -0.106963 4C 1py -0.064788 -0.007324 0.072741 -0.055273 -0.057259 0.044276 4C 2pz 0.885378 -0.206828 -1.040032 0.086067 0.033228 -0.093562 4C 2px -0.055121 0.115048 -0.590709 -0.862234 -0.305119 0.828045 4C 2py 0.634209 0.037837 -0.813905 0.300767 0.133565 -0.246662 4C 3pz 0.309972 0.017843 -5.435365 -0.905045 3.565052 -0.834696 4C 3px -0.027359 0.382104 -0.987047 -0.120462 0.555622 -0.034266 4C 3py -0.035396 0.022795 -3.772591 -0.733538 2.347668 -0.462336 4C 1dz2 0.056297 -0.115383 -0.038832 -0.048466 0.001222 -0.001065 4C 1dxz 0.102115 -0.120111 -0.004987 -0.035460 0.018447 -0.023962 4C 1dyz 0.017977 0.052696 -0.037465 0.022199 -0.015325 0.012950 4C 1dx2y2 0.039697 -0.082508 -0.014463 -0.051330 -0.024024 -0.007026 4C 1dxy 0.027384 -0.000995 -0.028693 0.023596 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0.023429 -0.014994 0.027765 7C 2dz2 -0.759782 -0.646196 0.448611 0.218605 0.039836 -0.003137 7C 2dxz 0.187962 0.362722 0.575586 -0.412450 -0.311604 -0.478083 7C 2dyz -0.267832 0.090589 0.184380 -0.099270 0.234058 0.100376 7C 2dx2y2 -0.053660 -0.507237 -0.732182 0.133388 0.201669 0.061409 7C 2dxy 0.209472 0.206826 -0.259667 -0.422528 0.027655 -0.270369 7C 1f0 0.075024 -0.054521 -0.054055 0.203794 0.071384 0.178914 7C 1f+1 -0.281752 -0.343459 -0.085791 -0.008431 -0.024726 -0.119710 7C 1f-1 -0.212296 -0.157556 -0.015465 -0.010543 -0.050794 -0.046657 7C 1f+2 -0.030770 -0.069142 0.114703 0.057066 -0.007064 -0.000963 7C 1f-2 -0.011944 -0.068686 0.055190 0.335746 0.130762 0.298495 7C 1f+3 -0.246920 -0.116130 -0.008185 -0.308947 -0.141265 -0.321595 7C 1f-3 0.252153 0.194104 -0.133336 -0.037211 0.053749 0.064726 8C 1s -0.000763 0.000656 -0.007787 0.004617 -0.011937 0.007674 8C 2s -0.002063 0.002223 -0.032939 0.024252 -0.062340 0.039919 8C 3s 0.006870 0.041480 0.345868 -0.416703 1.079784 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33O 1dxz 0.007809 -0.007901 0.010439 -0.002758 0.005598 0.002888 33O 1dyz 0.003115 0.001131 0.005293 -0.002744 0.008380 -0.008518 33O 1dx2y2 0.003311 -0.005803 0.001848 -0.008196 0.004888 -0.015793 33O 1dxy -0.002342 -0.015122 0.013386 0.002378 0.014774 -0.006058 33O 2dz2 0.118267 -0.045945 0.202264 -0.027689 0.167512 -0.061072 33O 2dxz 0.040885 -0.025784 -0.084136 0.012263 -0.065968 -0.046783 33O 2dyz -0.103787 -0.190111 0.197656 -0.060186 0.168416 -0.006085 33O 2dx2y2 -0.041165 0.042848 -0.063683 0.020838 -0.057885 0.133894 33O 2dxy 0.164287 0.061395 -0.087760 0.029651 -0.064252 -0.073205 33O 1f0 -0.022898 0.005942 -0.043534 0.001281 -0.046222 -0.052459 33O 1f+1 -0.000331 -0.010711 0.019413 -0.004230 0.014767 -0.047533 33O 1f-1 -0.008462 0.004578 -0.015600 0.008653 -0.016290 0.004974 33O 1f+2 0.002792 -0.025245 0.050089 -0.011696 0.046606 0.006077 33O 1f-2 -0.018646 -0.012986 0.028272 -0.007288 0.021678 -0.003781 33O 1f+3 -0.001164 -0.026052 0.040327 -0.014882 0.035842 -0.032004 33O 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0.058150 0.201237 0.187412 35O 1dz2 -0.012090 0.004358 -0.006635 0.004579 -0.002879 0.000185 35O 1dxz 0.002295 -0.015807 0.013089 -0.008133 0.009627 -0.027954 35O 1dyz -0.010053 0.000382 -0.005924 -0.003615 -0.007113 -0.010534 35O 1dx2y2 -0.000604 -0.000722 -0.000089 -0.002235 -0.003816 -0.012989 35O 1dxy 0.009380 -0.005759 0.003079 0.005891 -0.001681 -0.005064 35O 2dz2 0.040297 0.069037 -0.047978 -0.008782 -0.033762 -0.075404 35O 2dxz 0.047060 0.059450 -0.131037 0.036712 -0.096778 0.125893 35O 2dyz -0.086725 0.108854 -0.172981 0.029553 -0.135825 0.015962 35O 2dx2y2 0.077961 0.062563 -0.003587 0.016097 0.014497 0.209629 35O 2dxy -0.168558 -0.005376 -0.108936 0.034787 -0.085021 -0.068182 35O 1f0 -0.005133 -0.006919 -0.002007 0.005036 0.002985 0.029452 35O 1f+1 0.002824 -0.027292 0.046593 -0.012106 0.040005 0.034469 35O 1f-1 0.004737 -0.003679 0.004950 -0.000368 0.010088 0.014231 35O 1f+2 -0.022801 0.005355 -0.026894 0.004935 -0.027614 0.000039 35O 1f-2 0.000042 -0.010025 0.039257 -0.009375 0.028758 0.015292 35O 1f+3 0.026131 0.012474 -0.001387 0.001039 0.000409 0.033512 35O 1f-3 0.016835 0.004165 0.001788 -0.006443 0.006695 -0.025330 558 559 560 561 562 563 3.91771 3.91772 3.93003 3.93089 3.96583 3.97075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.007285 0.008008 0.001995 0.042869 -0.022730 -0.001989 0Cr 2s 0.015155 0.019378 0.003887 0.100632 -0.051365 -0.003978 0Cr 3s 0.132945 0.150665 0.036003 0.801405 -0.421632 -0.036031 0Cr 4s -0.251728 -0.316930 -0.060007 -1.653117 0.841632 0.067108 0Cr 5s 0.615206 1.160312 0.064418 5.458137 -2.658044 -0.100981 0Cr 6s -0.083027 -0.074390 0.039198 -0.261709 0.093985 0.028985 0Cr 1pz 0.001940 0.002193 0.003264 -0.008013 -0.004270 0.002203 0Cr 1px 0.007082 -0.000418 0.001916 0.003445 -0.006320 -0.002619 0Cr 1py -0.002554 -0.000924 0.004283 0.002984 0.004827 0.004572 0Cr 2pz -0.011616 -0.008894 -0.019105 0.042707 0.018550 -0.010683 0Cr 2px -0.036427 0.001691 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1f+2 -0.027759 0.039263 0.023789 0.084466 -0.107593 0.035619 4C 1f-2 0.001109 -0.027227 -0.030428 -0.132997 0.079299 -0.068242 4C 1f+3 0.206884 -0.099532 -0.049323 -0.019838 0.106034 -0.116365 4C 1f-3 -0.105516 0.031940 0.044978 0.072379 -0.073115 0.049939 5C 1s -0.001195 -0.008536 -0.014939 0.016623 0.018478 0.019169 5C 2s -0.001377 -0.022979 -0.040850 0.050094 0.054677 0.056829 5C 3s -0.113060 0.216585 0.394944 -0.769830 -0.582486 -0.671560 5C 4s 0.737675 -0.106511 -0.229718 1.449867 0.787926 1.332592 5C 5s 0.152596 0.071533 -0.243473 0.081145 0.182246 0.827162 5C 1pz 0.003392 -0.034812 -0.064177 0.170223 0.236971 0.198007 5C 1px 0.012388 0.005574 -0.014532 0.099983 0.101991 0.088614 5C 1py 0.061306 0.117788 0.169896 -0.218059 -0.267617 -0.220425 5C 2pz 0.009870 -0.122730 -0.174508 -0.053867 -1.184123 -0.905808 5C 2px -0.325802 -0.504368 -0.207348 -1.039150 0.345642 -0.061125 5C 2py -0.455166 -0.341987 -0.434544 0.304100 1.165866 0.872875 5C 3pz -0.342309 0.083082 0.704374 -0.029909 -0.263573 -0.246729 5C 3px -0.097583 0.028964 0.361997 0.523294 -0.182044 -0.023063 5C 3py 0.435482 -0.108526 -0.888542 -0.008569 0.315098 0.219337 5C 1dz2 -0.041324 0.003205 -0.001409 -0.032148 0.006158 -0.002112 5C 1dxz 0.064851 0.100045 0.111406 -0.031112 -0.142426 -0.095755 5C 1dyz -0.030111 -0.069375 -0.132025 0.200991 0.132341 0.147433 5C 1dx2y2 0.022737 -0.013650 -0.051754 0.172709 0.053808 0.048834 5C 1dxy -0.032219 -0.042206 -0.059967 0.017878 0.209967 0.151634 5C 2dz2 0.240156 0.240046 0.338153 -0.064273 0.096560 0.168831 5C 2dxz -0.276454 -0.256844 -0.306869 -0.079259 0.494355 0.262125 5C 2dyz -0.037879 0.040550 0.155666 -0.647421 -0.430317 -0.531280 5C 2dx2y2 0.157527 0.059841 0.239672 -0.285291 -0.401153 -0.353120 5C 2dxy 0.036671 0.041085 0.011488 0.019874 -0.695128 -0.462623 5C 1f0 0.123172 0.098589 0.122270 0.043838 0.302906 0.267861 5C 1f+1 -0.158691 -0.098063 -0.200787 0.030820 -0.058102 -0.063620 5C 1f-1 -0.037774 -0.017359 -0.043561 0.037229 0.112136 0.089930 5C 1f+2 -0.130432 -0.194141 -0.254151 0.166516 0.071367 0.066975 5C 1f-2 0.189940 0.122542 0.099919 0.291097 -0.008017 0.066440 5C 1f+3 0.214279 0.260476 0.322366 -0.088472 0.018384 0.075925 5C 1f-3 0.100825 0.090030 0.075774 0.062697 0.027667 0.034201 6C 1s 0.005704 0.006452 -0.015143 -0.016438 -0.018495 0.018926 6C 2s 0.016571 0.015968 -0.041461 -0.049583 -0.054729 0.056092 6C 3s -0.239551 -0.054732 0.404109 0.764678 0.583188 -0.661553 6C 4s 0.566982 -0.490361 -0.246203 -1.445734 -0.790001 1.312310 6C 5s 0.046660 -0.163124 -0.244290 -0.077891 -0.183397 0.824873 6C 1pz -0.028814 -0.019995 0.066165 0.169349 0.237104 -0.194486 6C 1px -0.004107 0.013145 0.015681 0.099756 0.102033 -0.087596 6C 1py 0.049300 0.122999 -0.172596 -0.215985 -0.267752 0.216337 6C 2pz -0.100586 -0.071871 0.174442 -0.055543 -1.184655 0.891488 6C 2px -0.163744 -0.578280 0.195615 -1.041466 0.346171 0.062775 6C 2py 0.040170 -0.567703 0.438484 0.299042 1.166109 -0.858942 6C 3pz 0.287612 -0.205883 -0.704723 -0.021046 -0.264074 0.246631 6C 3px 0.084394 -0.054723 -0.355860 0.527702 -0.182194 0.027649 6C 3py -0.367989 0.260018 0.888479 -0.019777 0.315508 -0.223665 6C 1dz2 -0.029692 0.029254 -0.001036 0.032100 -0.006144 -0.001399 6C 1dxz -0.033126 -0.114375 0.111906 0.029798 0.142511 -0.093628 6C 1dyz 0.033244 0.067724 -0.134489 -0.199373 -0.132367 0.145009 6C 1dx2y2 0.025670 -0.008567 -0.053783 -0.172020 -0.053826 0.048069 6C 1dxy 0.010607 0.052005 -0.060192 -0.017131 -0.210115 0.149041 6C 2dz2 -0.023979 -0.338274 0.339356 0.060579 -0.096737 0.166176 6C 2dxz 0.012202 0.377166 -0.306279 0.082791 -0.494457 0.257363 6C 2dyz -0.057195 0.003203 0.163252 0.645290 0.430593 -0.522298 6C 2dx2y2 0.057501 -0.157735 0.243110 0.282490 0.401194 -0.349333 6C 2dxy -0.005853 -0.055194 0.011065 -0.020210 0.695461 -0.455456 6C 1f0 -0.005913 0.157354 -0.122067 0.045031 0.303174 -0.263709 6C 1f+1 0.029727 -0.183830 0.201413 0.028683 -0.058270 0.061809 6C 1f-1 0.011585 -0.039844 0.044034 0.036741 0.112215 -0.089088 6C 1f+2 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0.000626 0.015430 -0.000996 0.006642 0.003512 0.000399 0Cr 2s 0.000225 0.030123 -0.001236 0.015839 0.008932 -0.000152 0Cr 3s 0.009634 0.278541 -0.016761 0.124650 0.066821 0.005652 0Cr 4s -0.002450 -0.481782 0.023287 -0.255664 -0.147688 0.001015 0Cr 5s -0.110346 0.541465 -0.016577 0.801893 0.536233 -0.098274 0Cr 6s -0.009395 -0.084423 0.037861 0.060089 0.049438 -0.004611 0Cr 1pz 0.004888 -0.005780 -0.000182 0.001798 0.001211 -0.000866 0Cr 1px -0.000164 0.017818 -0.001582 0.000491 0.000656 0.001752 0Cr 1py 0.008692 0.004821 -0.001811 0.001853 -0.003012 -0.000333 0Cr 2pz -0.023492 0.031187 0.001347 -0.005101 -0.003788 0.003750 0Cr 2px 0.000617 -0.087394 0.007295 -0.002393 -0.003495 -0.008799 0Cr 2py -0.041690 -0.024305 0.009597 -0.010668 0.015947 0.001886 0Cr 3pz 0.068116 -0.135208 -0.010265 -0.020115 -0.008685 -0.004726 0Cr 3px 0.004468 0.267039 -0.016421 0.023470 0.016401 0.030276 0Cr 3py 0.117933 0.079201 -0.035644 0.046224 -0.049418 -0.007831 0Cr 1dz2 0.008184 -0.002862 0.002810 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-0.025070 0.006779 -0.005452 0.003562 0.007191 2C 3s -0.076529 -0.072679 -0.028772 0.033692 -0.025278 -0.029900 2C 4s 1.423583 1.564800 0.447038 -0.608519 0.071505 0.147284 2C 5s -1.120642 -0.595121 0.199829 -0.027562 -0.220973 0.443064 2C 1pz 0.001146 -0.025720 0.086140 -0.085632 0.056365 0.052833 2C 1px 0.093254 0.090989 0.078619 -0.080276 0.021048 0.040821 2C 1py 0.344253 0.307548 -0.216132 0.231234 -0.070265 -0.112518 2C 2pz 0.462180 0.511794 1.035097 -1.195507 0.392541 0.624470 2C 2px 0.427574 0.448240 0.665364 -0.724152 0.243490 0.410633 2C 2py 0.976226 1.088938 -0.789569 0.802324 -0.374435 -0.560355 2C 3pz -0.167364 -0.067858 -0.115410 0.183088 -0.115941 0.024782 2C 3px -0.104122 -0.119004 -0.148156 0.150840 -0.048964 -0.099472 2C 3py -0.238320 -0.278422 0.192542 -0.194873 0.014146 0.126677 2C 1dz2 0.176080 0.103362 0.107079 -0.109933 0.055205 0.069186 2C 1dxz -0.035979 -0.033228 -0.084957 0.091440 -0.015514 -0.044610 2C 1dyz 0.098270 0.102134 -0.174146 0.194651 -0.048402 -0.104788 2C 1dx2y2 0.116369 0.138495 -0.244360 0.265599 -0.111297 -0.151815 2C 1dxy -0.146552 -0.092384 0.125582 -0.133855 0.047651 0.076976 2C 2dz2 -0.112274 -0.074408 0.487045 -0.540922 0.212630 0.330579 2C 2dxz 0.001000 -0.016324 0.222006 -0.252671 0.083193 0.142359 2C 2dyz -0.105088 -0.008760 -0.173982 0.164253 -0.099151 -0.151520 2C 2dx2y2 -0.096372 -0.054143 0.158041 -0.180105 0.071618 0.105553 2C 2dxy -0.146083 -0.081745 0.115490 -0.125097 0.042771 0.063677 2C 1f0 -0.203630 -0.176702 0.434011 -0.493573 0.163442 0.269754 2C 1f+1 0.201220 0.083755 0.200135 -0.209127 0.094244 0.154557 2C 1f-1 -0.142760 -0.117561 -0.034571 0.016954 -0.023212 -0.023567 2C 1f+2 0.263198 0.177917 0.319157 -0.363962 0.101680 0.215994 2C 1f-2 -0.116916 -0.127014 0.143125 -0.140173 0.071746 0.087269 2C 1f+3 0.001346 -0.013141 0.015555 -0.004144 0.010047 0.007457 2C 1f-3 -0.569964 -0.453232 -0.125379 0.166597 -0.024180 -0.083615 3C 1s 0.008063 -0.015126 0.002466 -0.000766 -0.004783 -0.004574 3C 2s 0.030671 -0.055277 0.007576 -0.001039 -0.018840 -0.018132 3C 3s -0.294584 0.462390 -0.054396 -0.001991 0.183659 0.172826 3C 4s -0.959862 1.994132 -0.044010 -0.149045 0.569603 0.658419 3C 5s 0.583943 0.033232 -0.537836 0.142041 0.370894 -0.037474 3C 1pz 0.045762 -0.053645 -0.022668 0.024983 -0.027896 -0.037209 3C 1px -0.116851 0.223406 0.028386 -0.043694 0.007045 0.026206 3C 1py 0.067315 -0.070314 0.007353 -0.025054 0.003195 0.009181 3C 2pz 0.001907 0.360688 0.255456 -0.199462 -0.458069 -0.383122 3C 2px -0.357647 0.767500 0.211344 -0.212238 -0.050038 0.080295 3C 2py 0.549630 -0.814648 0.258999 -0.085572 -0.846947 -0.906779 3C 3pz 0.048689 0.078037 -0.143606 0.076138 0.186868 0.077981 3C 3px 0.072454 -0.161742 -0.039740 0.007848 -0.001180 -0.048606 3C 3py -0.092875 0.042462 0.019345 0.041424 0.040056 0.116717 3C 1dz2 -0.044234 -0.003771 0.101980 -0.046023 -0.158311 -0.135366 3C 1dxz -0.029440 -0.001579 -0.073968 0.063125 0.133428 0.118595 3C 1dyz 0.101144 -0.124297 -0.022283 0.005101 -0.018775 -0.037845 3C 1dx2y2 0.021174 0.009681 0.017025 -0.024282 -0.008789 -0.006456 3C 1dxy -0.103071 0.079963 -0.052947 0.022516 0.167690 0.163278 3C 2dz2 0.080524 -0.001416 0.168673 -0.076268 -0.376452 -0.371509 3C 2dxz -0.050451 0.076463 0.062287 -0.057069 -0.057069 -0.033925 3C 2dyz -0.128240 0.094974 -0.113929 0.077609 0.145225 0.095662 3C 2dx2y2 0.091905 -0.039687 0.121504 -0.064959 -0.290572 -0.292615 3C 2dxy 0.000317 0.005617 0.022267 0.009281 -0.100056 -0.112817 3C 1f0 0.029645 0.025878 0.046053 -0.024217 -0.139496 -0.143357 3C 1f+1 0.019108 -0.094940 0.335089 -0.151848 -0.545590 -0.483064 3C 1f-1 -0.082532 0.058408 -0.225579 0.161229 0.440768 0.398292 3C 1f+2 -0.087180 0.075314 0.123968 -0.053045 -0.161615 -0.131561 3C 1f-2 -0.012442 0.065128 -0.097490 0.027274 0.178389 0.153878 3C 1f+3 0.255363 -0.370457 -0.207594 0.148286 0.290837 0.242732 3C 1f-3 -0.141766 0.167969 0.185073 -0.091041 -0.226540 -0.181938 4C 1s -0.021420 -0.020536 0.000466 0.001282 0.004583 0.000369 4C 2s -0.060964 -0.057119 -0.000263 0.005185 0.011535 0.001079 4C 3s 0.638896 0.430717 0.045599 -0.092864 -0.068123 -0.099694 4C 4s -0.702924 0.224322 -0.311275 0.470975 0.181666 0.515080 4C 5s 0.340145 0.086369 0.214617 -0.119856 0.341715 0.631252 4C 1pz -0.337660 -0.322382 0.021760 -0.024662 -0.006540 0.013186 4C 1px -0.001961 -0.032625 0.026509 -0.031432 0.001762 0.012961 4C 1py -0.193018 -0.176229 -0.072051 0.084898 -0.034654 -0.048722 4C 2pz 1.414271 1.678107 0.059240 -0.126460 0.030541 0.121020 4C 2px -0.406465 -0.008242 0.017025 -0.090430 -0.045272 0.028581 4C 2py 0.581998 0.799273 0.872683 -1.049977 0.319123 0.622534 4C 3pz -0.117154 -0.074534 0.101161 0.174032 -0.081154 0.523745 4C 3px -0.112204 -0.063221 -0.015805 0.196690 -0.002219 0.090930 4C 3py -0.212562 -0.019606 0.058661 0.076059 0.041388 0.456802 4C 1dz2 0.162456 0.145357 0.103184 -0.134632 0.025020 0.047827 4C 1dxz 0.122926 0.044881 0.064216 -0.061031 0.035547 0.041919 4C 1dyz 0.193750 0.235287 -0.097834 0.111695 -0.040750 -0.056806 4C 1dx2y2 -0.051965 -0.022847 0.148385 -0.186678 0.026352 0.084161 4C 1dxy 0.110141 0.101560 0.016093 -0.023177 -0.011442 0.013150 4C 2dz2 -0.446864 -0.576958 0.267589 -0.213573 0.158003 0.205169 4C 2dxz -0.366955 -0.363408 0.267934 -0.312247 0.092462 0.107835 4C 2dyz -0.606295 -0.612784 -0.324843 0.365980 -0.147277 -0.179586 4C 2dx2y2 0.448476 0.532356 0.212330 -0.223902 0.082651 0.264634 4C 2dxy -0.253302 -0.115769 0.181677 -0.210031 0.047535 0.164249 4C 1f0 -0.172937 -0.100018 -0.338651 0.406534 -0.113906 -0.241467 4C 1f+1 -0.021173 -0.100019 -0.259744 0.283391 -0.076829 -0.198838 4C 1f-1 0.316024 0.276490 -0.020973 0.014213 -0.003616 -0.012456 4C 1f+2 0.069238 0.101892 -0.326768 0.361087 -0.157841 -0.196108 4C 1f-2 -0.036711 -0.015367 -0.041062 0.043133 -0.020498 -0.033888 4C 1f+3 -0.078838 -0.083453 0.047670 -0.063778 0.017362 0.018058 4C 1f-3 0.036080 -0.079096 0.097158 -0.085777 0.081135 0.063252 5C 1s 0.009469 -0.019203 0.001478 0.003706 -0.005978 -0.004747 5C 2s 0.028844 -0.055616 0.003233 0.010517 -0.016645 -0.014217 5C 3s -0.408138 0.579564 0.010568 -0.124452 0.199683 0.226840 5C 4s 0.868450 -0.550083 -0.251458 0.534791 -0.501395 -0.728444 5C 5s 0.081040 -0.408808 -0.003595 0.199253 -0.391430 -0.745132 5C 1pz 0.140248 -0.228140 0.029346 -0.023674 -0.092447 -0.096398 5C 1px 0.037542 -0.114451 0.008952 -0.010770 -0.025149 -0.026923 5C 1py -0.163816 0.268662 0.024497 -0.018437 -0.002360 0.015185 5C 2pz -0.548000 1.044625 -0.243447 0.159394 0.701001 0.713644 5C 2px 0.045350 0.471878 -0.158847 -0.085102 0.252846 0.258918 5C 2py 0.533489 -1.244448 -0.217743 0.177659 0.158744 0.047053 5C 3pz 0.023959 0.162217 -0.229364 0.130661 0.147086 -0.217837 5C 3px 0.231377 0.010925 -0.188678 0.211164 -0.008809 -0.238431 5C 3py -0.236660 -0.258323 0.426811 -0.241086 -0.082315 0.440317 5C 1dz2 -0.034007 0.000538 0.110249 -0.073588 -0.194455 -0.161548 5C 1dxz -0.085305 0.098395 0.048811 -0.022073 -0.064142 -0.045411 5C 1dyz 0.099349 -0.234907 -0.021555 0.046026 0.005248 -0.008275 5C 1dx2y2 0.030378 -0.083055 0.095879 -0.072659 -0.147641 -0.116459 5C 1dxy 0.100182 -0.134880 0.010643 -0.011466 -0.055516 -0.057959 5C 2dz2 0.111087 -0.112468 0.233565 -0.062193 -0.444208 -0.420948 5C 2dxz 0.173847 -0.390901 0.151755 -0.087469 -0.278375 -0.268886 5C 2dyz -0.373923 0.657236 -0.043124 -0.061358 0.271145 0.352655 5C 2dx2y2 -0.135867 0.559075 0.064848 -0.079133 -0.097796 -0.113152 5C 2dxy -0.266934 0.504125 0.062742 0.013782 0.014984 0.036633 5C 1f0 0.163479 -0.227609 -0.155515 0.087967 0.205013 0.171044 5C 1f+1 -0.078275 -0.027018 -0.102601 0.080945 0.199696 0.191226 5C 1f-1 0.027263 -0.073650 0.235568 -0.142293 -0.453506 -0.410200 5C 1f+2 0.018694 -0.119687 -0.061593 0.057764 0.097162 0.066598 5C 1f-2 0.064303 -0.081403 0.067293 -0.033596 -0.119125 -0.109183 5C 1f+3 -0.010257 -0.035457 0.017556 0.009615 -0.118880 -0.117960 5C 1f-3 0.003645 -0.006057 -0.169805 0.061246 0.269058 0.235730 6C 1s -0.009928 -0.019205 0.001498 -0.003686 0.005942 -0.004797 6C 2s -0.030200 -0.055621 0.003290 -0.010465 0.016538 -0.014357 6C 3s 0.423942 0.579469 0.009816 0.123940 -0.198001 0.228430 6C 4s -0.898260 -0.549430 -0.248361 -0.534255 0.496156 -0.732751 6C 5s -0.099824 -0.408797 -0.002502 -0.197539 0.386127 -0.748385 6C 1pz 0.145037 0.228122 -0.029270 -0.024039 -0.091733 0.097001 6C 1px 0.039720 0.114499 -0.008915 -0.010881 -0.024946 0.027077 6C 1py -0.169194 -0.268626 -0.024403 -0.018500 -0.002474 -0.015202 6C 2pz -0.569893 -1.044707 0.242871 0.162171 0.695797 -0.718394 6C 2px 0.042822 -0.471891 0.159326 -0.083809 0.250872 -0.260865 6C 2py 0.555250 1.244564 0.217048 0.178715 0.158324 -0.047668 6C 3pz 0.018075 -0.162513 0.228736 0.131223 0.148565 0.216949 6C 3px 0.230715 -0.011467 0.187591 0.211500 -0.007168 0.238861 6C 3py -0.231035 0.259164 -0.425602 -0.242089 -0.085308 -0.440066 6C 1dz2 0.034038 0.000444 0.109956 0.074455 0.193259 -0.162786 6C 1dxz 0.087593 0.098351 0.048725 0.022396 0.063807 -0.045832 6C 1dyz -0.103084 -0.234865 -0.021334 -0.046092 -0.005315 -0.008334 6C 1dx2y2 -0.031626 -0.083101 0.095610 0.073372 0.146760 -0.117340 6C 1dxy -0.103751 -0.134884 0.010606 0.011654 0.055085 -0.058321 6C 2dz2 -0.114941 -0.112304 0.233412 0.064216 0.441103 -0.423986 6C 2dxz -0.180446 -0.391016 0.151420 0.088789 0.276394 -0.270714 6C 2dyz 0.386887 0.657024 -0.043554 0.060340 -0.268552 0.354663 6C 2dx2y2 0.144826 0.559270 0.064571 0.079652 0.096974 -0.113600 6C 2dxy 0.278037 0.504267 0.062808 -0.013629 -0.014732 0.036730 6C 1f0 0.169724 0.227568 0.155186 0.089033 0.203748 -0.172310 6C 1f+1 -0.079524 0.027127 0.102314 0.081858 0.198267 -0.192429 6C 1f-1 0.029396 0.073738 -0.235060 -0.144288 -0.450491 0.413135 6C 1f+2 0.020476 0.119745 0.061347 0.058207 0.096644 -0.067147 6C 1f-2 0.065900 0.081334 -0.067207 -0.034164 -0.118286 0.109911 6C 1f+3 -0.008553 0.035478 -0.017621 0.009279 -0.118055 0.118871 6C 1f-3 0.004385 0.006082 0.169604 0.062555 0.267302 -0.237514 7C 1s 0.021697 -0.020599 0.000470 -0.001281 -0.004581 0.000398 7C 2s 0.061751 -0.057300 -0.000242 -0.005191 -0.011531 0.001149 7C 3s -0.649084 0.432651 0.045154 0.093355 0.067477 -0.099950 7C 4s 0.726994 0.222118 -0.308978 -0.473821 -0.178145 0.515321 7C 5s -0.328452 0.087645 0.213821 0.119326 -0.337302 0.633860 7C 1pz -0.340330 0.323397 -0.021651 -0.024737 -0.006603 -0.013180 7C 1px -0.002255 0.032672 -0.026357 -0.031536 0.001683 -0.013036 7C 1py -0.194826 0.176799 0.071630 0.085153 -0.034326 0.049155 7C 2pz 1.421908 -1.682324 -0.058549 -0.126382 0.029609 -0.121439 7C 2px -0.414081 0.009507 -0.016610 -0.090450 -0.045429 -0.028472 7C 2py 0.583984 -0.800909 -0.867451 -1.052831 0.315007 -0.626949 7C 3pz -0.116698 0.074976 -0.102159 0.174769 -0.084787 -0.522907 7C 3px -0.111390 0.063381 0.014837 0.197006 -0.002857 -0.090512 7C 3py -0.213456 0.020065 -0.059092 0.076805 0.038208 -0.456998 7C 1dz2 -0.164586 0.145799 0.102515 0.135033 -0.024703 0.048291 7C 1dxz -0.124258 0.045237 0.063916 0.061273 -0.035270 0.042305 7C 1dyz -0.195138 0.235903 -0.097282 -0.112046 0.040399 -0.057316 7C 1dx2y2 0.052199 -0.023059 0.147463 0.187201 -0.025819 0.084714 7C 1dxy -0.111340 0.101880 0.015986 0.023230 0.011531 0.013106 7C 2dz2 0.448558 -0.578120 0.266523 0.214452 -0.156685 0.206738 7C 2dxz 0.369066 -0.364581 0.266367 0.313327 -0.091811 0.109137 7C 2dyz 0.611645 -0.614672 -0.323004 -0.367193 0.146070 -0.181428 7C 2dx2y2 -0.451901 0.533789 0.211237 0.224363 -0.080861 0.265713 7C 2dxy 0.259131 -0.116656 0.180651 0.210524 -0.046477 0.165026 7C 1f0 -0.177105 0.100508 0.336662 0.407688 -0.112334 0.243137 7C 1f+1 -0.020630 0.100099 0.258347 0.284224 -0.075522 0.199949 7C 1f-1 0.320189 -0.277483 0.020913 0.014275 -0.003560 0.012515 7C 1f+2 0.069785 -0.102091 0.324971 0.362280 -0.156573 0.197994 7C 1f-2 -0.038138 0.015495 0.040849 0.043285 -0.020269 0.034099 7C 1f+3 -0.081127 0.083761 -0.047352 -0.063945 0.017255 -0.018312 7C 1f-3 0.037331 0.078947 -0.096725 -0.086131 0.080724 -0.064036 8C 1s -0.008407 -0.015129 0.002465 0.000790 0.004748 -0.004606 8C 2s -0.032026 -0.055287 0.007582 0.001120 0.018704 -0.018263 8C 3s 0.309102 0.462505 -0.054485 0.001297 -0.182401 0.174160 8C 4s 0.999136 1.994174 -0.044991 0.147263 -0.564794 0.662781 8C 5s -0.576504 0.034238 -0.537155 -0.144441 -0.371029 -0.034851 8C 1pz 0.049083 0.053664 0.022551 0.024995 -0.027649 0.037482 8C 1px -0.122605 -0.223452 -0.028176 -0.043757 0.006874 -0.026366 8C 1py 0.068671 0.070261 -0.007243 -0.025087 0.003158 -0.009285 8C 2pz 0.000511 -0.360877 -0.254689 -0.201497 -0.455240 0.385933 8C 2px -0.374892 -0.767525 -0.210401 -0.213045 -0.050496 -0.080493 8C 2py 0.569274 0.814345 -0.258894 -0.088847 -0.840298 0.912588 8C 3pz 0.045047 -0.078280 0.143280 0.076986 0.186273 -0.079210 8C 3px 0.075826 0.161784 0.039714 0.007929 -0.000868 0.048663 8C 3py -0.092354 -0.042296 -0.019498 0.041608 0.039193 -0.116844 8C 1dz2 0.044941 -0.003833 0.101828 0.046789 0.157309 -0.136398 8C 1dxz 0.030008 -0.001621 -0.073725 -0.063742 -0.132535 0.119388 8C 1dyz -0.105409 -0.124302 -0.022258 -0.005111 0.018515 -0.038000 8C 1dx2y2 -0.021119 0.009668 0.016912 0.024376 0.008729 -0.006455 8C 1dxy 0.107529 0.079936 -0.052888 -0.023141 -0.166496 0.164426 8C 2dz2 -0.082046 -0.001243 0.168455 0.077869 0.373726 -0.374009 8C 2dxz 0.053291 0.076492 0.062062 0.057425 0.056795 -0.034185 8C 2dyz 0.132880 0.094986 -0.113622 -0.078380 -0.144473 0.096508 8C 2dx2y2 -0.095261 -0.039633 0.121292 0.066182 0.288433 -0.294543 8C 2dxy -0.001393 0.005599 0.022319 -0.008932 0.099258 -0.113581 8C 1f0 0.031193 -0.025911 -0.045977 -0.024751 -0.138462 0.144309 8C 1f+1 0.020615 0.095032 -0.334583 -0.154466 -0.542001 0.486611 8C 1f-1 -0.085753 -0.058428 0.224969 0.163165 0.437827 -0.401080 8C 1f+2 -0.090619 -0.075320 -0.123792 -0.053906 -0.160617 0.132577 8C 1f-2 -0.013431 -0.065123 0.097437 0.028070 0.177249 -0.155087 8C 1f+3 0.264373 0.370334 0.206985 0.149739 0.289059 -0.244508 8C 1f-3 -0.147924 -0.168001 -0.184748 -0.092285 -0.225161 0.183328 9C 1s 0.010150 -0.009611 0.002902 0.002487 -0.000965 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0.016756 -0.004403 -0.217257 -0.447237 0.451209 2C 2dx2y2 0.055923 0.038712 -0.000004 -0.025384 -0.126406 0.034013 2C 2dxy 0.138544 0.055710 -0.008887 -0.123229 -0.288503 0.242125 2C 1f0 -0.106071 0.009563 0.049416 0.065212 0.265443 -0.099941 2C 1f+1 0.252870 0.007413 -0.046456 -0.087857 -0.447876 0.089275 2C 1f-1 0.115364 -0.002139 -0.000924 -0.119339 -0.262746 0.308510 2C 1f+2 0.134821 0.022926 -0.019551 -0.079592 -0.195900 0.162751 2C 1f-2 0.133653 0.045556 -0.022003 -0.053052 -0.231070 0.032626 2C 1f+3 0.025069 0.007436 -0.002021 -0.001115 -0.024066 -0.010256 2C 1f-3 0.020806 0.031237 0.003307 0.008654 -0.107822 -0.042995 3C 1s -0.008481 -0.012084 -0.000216 -0.000667 -0.001779 0.008043 3C 2s -0.013944 -0.025285 0.000608 -0.000452 -0.004631 0.018186 3C 3s -0.157975 -0.128885 -0.024437 0.006000 0.025493 0.002321 3C 4s -0.663842 -0.153269 -0.023584 -0.276206 -0.125930 -0.023350 3C 5s -0.901154 -0.785322 -0.371674 0.150873 -0.064467 0.746635 3C 1pz 0.255745 0.267703 -0.001882 0.020348 0.046064 -0.113815 3C 1px -0.240317 -0.240422 -0.022861 -0.009615 -0.016285 0.109436 3C 1py -0.288100 -0.324776 -0.000262 -0.019434 -0.031623 0.134387 3C 2pz -0.215128 -0.032560 -0.004613 0.011323 -0.017390 -0.094357 3C 2px -1.577178 -1.574730 -0.041076 -0.137609 -0.205745 0.746889 3C 2py 0.396848 0.176957 0.030427 0.240267 0.176438 -0.236599 3C 3pz -0.300787 -0.354309 -0.050713 0.006137 -0.035533 0.137734 3C 3px 0.400247 0.453368 -0.085434 -0.010681 0.024353 -0.188262 3C 3py 0.266366 0.345714 0.021378 -0.057759 -0.007695 -0.178889 3C 1dz2 0.056185 0.049610 -0.000993 0.012360 0.002032 -0.018842 3C 1dxz 0.166640 0.186326 0.013772 -0.000725 -0.001448 -0.062906 3C 1dyz 0.173985 0.196375 0.020906 0.010459 0.038766 -0.085440 3C 1dx2y2 -0.109548 -0.094355 0.011744 -0.007930 -0.015309 0.072787 3C 1dxy -0.120678 -0.124551 -0.013306 -0.024779 -0.026747 0.075907 3C 2dz2 0.069543 0.082365 -0.005603 0.071658 0.021432 -0.128982 3C 2dxz -0.275645 -0.265048 -0.006203 -0.042637 -0.055479 0.060071 3C 2dyz 0.388996 0.408303 -0.047003 0.041149 0.084851 -0.191894 3C 2dx2y2 0.056478 0.062150 0.001448 0.025637 0.035608 -0.053850 3C 2dxy 0.394428 0.398809 0.005572 0.050557 0.056610 -0.135885 3C 1f0 0.199631 0.228163 -0.005472 0.035971 0.041816 -0.106442 3C 1f+1 0.020883 -0.013711 0.015194 0.034805 -0.030659 -0.028069 3C 1f-1 -0.030448 -0.060509 -0.032526 -0.005284 0.009370 -0.018840 3C 1f+2 -0.197536 -0.261712 -0.033532 0.007497 -0.015552 0.020679 3C 1f-2 -0.019829 0.016552 -0.000953 -0.022709 0.004492 0.088507 3C 1f+3 -0.205599 -0.307374 0.008279 -0.003125 -0.020392 0.064606 3C 1f-3 -0.263451 -0.298259 -0.027616 0.010801 -0.024153 0.033207 4C 1s 0.002980 0.001273 -0.001238 0.000736 -0.012458 0.000191 4C 2s 0.009450 0.004418 -0.003559 0.000419 -0.034846 0.006212 4C 3s -0.316917 -0.203811 0.071419 0.280267 0.751584 -0.912068 4C 4s 1.032751 0.913035 -0.300240 -1.139384 -2.206605 3.832796 4C 5s 0.116901 0.612933 0.323846 -0.408301 -1.063968 0.410221 4C 1pz 0.056499 -0.004198 0.008007 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0.030535 4C 1f-1 0.124449 0.079049 0.010384 -0.051132 0.017391 0.032989 4C 1f+2 -0.412641 -0.537847 0.018449 0.257140 0.069219 -0.027329 4C 1f-2 -0.408050 -0.339731 -0.005237 0.200256 0.018955 0.047541 4C 1f+3 -0.279535 -0.250630 -0.000612 0.195490 0.061644 0.030348 4C 1f-3 0.307729 0.467197 -0.010848 -0.078558 0.009917 -0.018046 5C 1s -0.006580 0.001538 0.006365 -0.015978 -0.004269 0.006111 5C 2s -0.015168 0.004868 0.014658 -0.034657 -0.009202 0.011035 5C 3s -0.402259 -0.094319 0.777712 -0.745688 -0.093285 0.226668 5C 4s 2.116976 0.508320 -3.735340 4.415368 0.682462 -1.497017 5C 5s 0.279047 0.348064 -0.930000 0.431338 0.311868 0.331442 5C 1pz -0.003887 -0.013635 0.023717 0.000046 0.008239 -0.030734 5C 1px 0.009426 -0.013353 0.004768 -0.011546 -0.029419 -0.022746 5C 1py 0.016671 0.017901 -0.039190 0.006517 -0.004576 0.047551 5C 2pz 0.581614 -0.000354 -1.339311 0.943322 0.813967 0.787702 5C 2px 1.443386 -0.095280 -2.126365 1.867650 -1.544839 -1.099473 5C 2py -1.114004 0.020422 2.083708 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34O 3s -0.253045 -0.121709 -0.306524 -0.433165 -0.175628 0.294647 34O 4s 1.372319 0.315213 1.758753 1.752920 0.643676 -0.904751 34O 5s 1.044039 -0.075842 2.395084 2.454626 0.473667 -0.692630 34O 1pz 0.006078 0.004944 0.045918 0.038844 -0.012318 0.025355 34O 1px -0.054955 -0.003517 -0.085475 -0.149387 -0.092074 0.143988 34O 1py 0.011401 -0.011696 -0.044067 -0.019626 0.024701 -0.069156 34O 2pz -0.098441 -0.024120 -0.296119 -0.237829 0.044635 -0.084922 34O 2px 1.040642 0.047060 1.562571 1.567568 0.541998 -0.793299 34O 2py -0.142587 0.046225 0.060371 -0.016223 -0.138841 0.298479 34O 3pz 0.065622 -0.004152 -0.034044 0.035802 -0.051283 0.209283 34O 3px 0.560435 -0.160193 1.178535 1.408469 0.118341 -0.034363 34O 3py -0.035983 0.013224 -0.172448 -0.348333 0.036139 -0.283675 34O 1dz2 0.002661 0.000519 0.019813 0.019702 0.007205 -0.008243 34O 1dxz 0.008655 0.001347 0.022688 0.017697 -0.002048 0.005941 34O 1dyz 0.000818 0.004220 -0.017169 -0.024691 0.008515 0.002133 34O 1dx2y2 -0.029523 0.001346 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35O 1dx2y2 0.032351 -0.035808 0.000777 -0.009756 0.001381 -0.002490 35O 1dxy 0.018066 -0.029335 -0.000005 0.005733 0.008106 -0.007256 35O 2dz2 0.291311 -0.321886 -0.004420 -0.066258 0.007180 0.000093 35O 2dxz 0.183795 -0.188609 0.021742 -0.135049 0.013359 -0.026254 35O 2dyz 0.108247 -0.133731 0.007844 -0.060582 0.020037 -0.033808 35O 2dx2y2 -0.380070 0.417429 -0.005770 0.153829 -0.015651 0.006776 35O 2dxy -0.202620 0.252638 -0.002639 0.039455 0.022765 -0.048773 35O 1f0 0.030773 -0.021370 -0.000714 -0.006573 -0.004227 -0.008891 35O 1f+1 -0.022380 0.010831 0.000383 0.013722 -0.002158 -0.000150 35O 1f-1 -0.008358 -0.001917 0.002895 0.010191 -0.002152 -0.002318 35O 1f+2 -0.015677 -0.005354 0.005266 0.017321 -0.004624 -0.002657 35O 1f-2 -0.036499 0.047050 -0.012064 0.033556 0.006213 0.011336 35O 1f+3 -0.021138 0.000398 0.004789 0.022861 0.000107 -0.000807 35O 1f-3 0.020924 -0.034805 0.001050 -0.004217 0.000044 -0.010958 582 583 584 585 586 587 4.48894 4.51026 4.53502 4.54141 4.55031 4.57088 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-0.008697 0.001039 0.001160 -0.016431 0.003263 2C 1s -0.000332 -0.000869 0.008089 0.000960 0.003504 0.008549 2C 2s 0.002222 -0.000846 0.027599 0.000611 0.005978 0.028172 2C 3s -0.015167 0.050340 -0.674024 -0.034547 -0.036462 -0.653942 2C 4s -0.403109 -0.479467 1.445702 0.352034 0.033971 1.326791 2C 5s -0.886441 -0.491883 -0.236002 0.277433 0.596530 0.018258 2C 1pz 0.016643 0.014966 -0.128816 -0.014843 -0.004888 -0.106163 2C 1px 0.006528 0.013434 0.009425 -0.007509 -0.039027 -0.031052 2C 1py 0.015703 0.008370 -0.089647 -0.009616 -0.028478 -0.071699 2C 2pz -0.095773 -0.278237 0.577279 0.128655 -0.051360 0.727774 2C 2px -0.253153 -0.143727 0.476375 0.198520 0.063339 0.391066 2C 2py -0.081229 -0.094664 0.874800 0.067252 0.058140 0.667907 2C 3pz -0.213865 -0.112289 -0.185658 0.088747 0.071731 -0.115023 2C 3px 0.090164 0.099279 0.256266 -0.029895 0.048994 0.291581 2C 3py -0.055628 -0.015825 0.138514 0.024051 0.078911 0.174432 2C 1dz2 -0.009984 -0.019865 0.018605 0.017902 -0.006725 0.026151 2C 1dxz 0.017691 -0.005651 0.005273 -0.002512 -0.002426 0.035642 2C 1dyz -0.026992 -0.030454 0.063676 0.026840 0.003896 0.048286 2C 1dx2y2 -0.013788 -0.005584 -0.031274 0.008429 -0.001342 -0.045315 2C 1dxy -0.025483 -0.008340 0.033373 0.015443 -0.015953 -0.005097 2C 2dz2 0.016072 -0.048629 0.114744 0.019065 -0.121727 0.161638 2C 2dxz -0.071003 -0.063124 -0.158262 0.041976 0.116831 0.007908 2C 2dyz -0.034399 -0.050590 0.459989 0.045570 0.016127 0.352625 2C 2dx2y2 0.005142 0.027524 0.181673 -0.003507 0.034824 0.173120 2C 2dxy -0.093585 -0.052943 0.208517 0.090523 0.077830 0.192158 2C 1f0 0.003255 -0.029275 0.047330 0.007727 -0.001672 0.097880 2C 1f+1 0.024684 0.056297 -0.095955 -0.034434 -0.088208 -0.126101 2C 1f-1 -0.006373 -0.027307 0.223827 0.022303 0.007240 0.190210 2C 1f+2 -0.025367 -0.017096 -0.026130 0.018850 0.034162 -0.008502 2C 1f-2 -0.045218 -0.021833 -0.012039 0.032858 0.034497 0.004539 2C 1f+3 -0.016334 -0.015328 -0.008040 0.013172 0.024112 0.026329 2C 1f-3 0.002971 0.019355 -0.080918 -0.002606 -0.048024 -0.123006 3C 1s 0.002787 -0.004901 -0.010241 0.007982 -0.010873 0.009969 3C 2s 0.004540 -0.011762 -0.030947 0.016901 -0.027792 0.032903 3C 3s -0.024802 0.183714 0.608832 -0.182259 0.380826 -0.807089 3C 4s 0.269114 -0.730633 -1.406703 0.558886 -0.813106 2.312243 3C 5s 1.101296 -1.012157 -0.131440 1.996973 -1.209409 0.339196 3C 1pz -0.001710 0.011440 0.054948 -0.005044 0.005573 -0.072443 3C 1px 0.004657 -0.002045 -0.014985 0.014317 0.022006 0.004436 3C 1py 0.007521 -0.015763 -0.089102 0.016347 -0.020797 0.095311 3C 2pz 0.097622 -0.396878 -0.563795 0.338089 -0.528298 1.146422 3C 2px 0.368402 -0.567723 -1.032672 0.761965 -0.818592 1.362933 3C 2py -0.249468 0.684788 1.101856 -0.663794 1.007617 -1.571117 3C 3pz 0.128947 -0.104022 0.128588 0.183929 -0.048067 -0.095423 3C 3px -0.068404 0.072773 -0.193645 0.016845 -0.155969 0.238050 3C 3py -0.135670 0.068680 -0.150089 -0.134704 0.018235 0.074993 3C 1dz2 -0.000639 -0.010452 -0.005736 0.012534 -0.029357 0.022756 3C 1dxz 0.012783 -0.039866 -0.041222 0.031089 -0.052136 0.065794 3C 1dyz -0.063313 0.114808 0.132773 -0.144566 0.150013 -0.199986 3C 1dx2y2 -0.006114 0.029090 0.048617 -0.036774 0.063301 -0.079674 3C 1dxy -0.005959 0.010573 0.014371 -0.004885 -0.005080 -0.044790 3C 2dz2 -0.039495 0.020390 0.120816 -0.041425 0.079973 -0.023080 3C 2dxz 0.053840 -0.118705 -0.018807 0.095403 -0.225425 0.173786 3C 2dyz -0.128871 0.316587 0.653955 -0.346543 0.419439 -0.882804 3C 2dx2y2 0.017155 0.051198 0.026264 0.014830 0.008804 -0.075773 3C 2dxy -0.047433 0.093937 0.077186 -0.082566 0.186947 -0.194078 3C 1f0 -0.016574 0.034391 0.067631 -0.016914 0.062089 -0.068462 3C 1f+1 -0.009522 0.018264 0.031337 -0.009903 0.055173 0.001855 3C 1f-1 -0.022928 0.088628 0.140000 -0.063869 0.144320 -0.215078 3C 1f+2 0.024240 0.031394 0.151195 0.020861 0.066634 -0.176178 3C 1f-2 0.048626 -0.083381 -0.085808 0.119373 -0.134491 0.053594 3C 1f+3 0.039557 -0.052382 -0.043058 0.083618 -0.052002 0.076376 3C 1f-3 0.012330 0.009659 0.070907 -0.000560 0.003490 -0.043197 4C 1s 0.000395 -0.000819 0.032747 0.003611 0.004072 0.029094 4C 2s 0.001536 -0.000940 0.070898 0.007743 0.009851 0.062201 4C 3s -0.002069 -0.049414 1.111706 0.064261 0.107165 1.147287 4C 4s 0.036416 0.333463 -7.764304 -0.536299 -0.883567 -7.704867 4C 5s 0.251825 0.197373 -0.222848 -0.206377 -0.303577 -0.394293 4C 1pz 0.008337 0.017185 -0.047665 -0.019365 -0.013046 -0.032570 4C 1px 0.035009 0.031354 -0.008499 -0.014560 -0.008747 -0.005676 4C 1py 0.019312 0.024836 -0.013596 -0.019956 -0.009736 -0.018789 4C 2pz -2.152558 -2.057320 -1.605639 1.574956 1.465351 -1.148201 4C 2px 5.936850 5.472960 1.377646 -4.634491 -5.514545 -0.375234 4C 2py 1.160723 1.003126 -0.475446 -0.942017 -1.408524 -0.772765 4C 3pz -0.528224 -0.207709 -0.012631 0.116070 0.374767 0.128743 4C 3px 0.271138 0.134490 -0.020725 -0.263368 -0.317114 -0.025721 4C 3py -0.201500 -0.072106 -0.132046 -0.079851 0.021715 0.102633 4C 1dz2 -0.248487 -0.212262 -0.015939 0.180104 0.234796 0.014313 4C 1dxz 0.440305 0.397292 0.241838 -0.323386 -0.318630 0.136692 4C 1dyz 0.020274 0.023746 -0.213463 -0.027932 -0.023596 -0.174558 4C 1dx2y2 0.001768 0.013931 -0.262516 -0.035787 -0.049601 -0.293936 4C 1dxy 0.310907 0.288714 -0.155164 -0.251712 -0.284409 -0.220927 4C 2dz2 -0.942214 -0.946784 -0.020853 0.810718 0.960812 0.377414 4C 2dxz 1.717206 1.650966 1.282044 -1.260620 -1.451186 0.768899 4C 2dyz 0.058086 0.116681 -0.186746 -0.087986 0.009957 -0.291188 4C 2dx2y2 0.002338 0.020430 -1.240640 -0.131148 -0.266970 -1.104822 4C 2dxy 1.217628 1.201952 -0.330222 -0.993059 -1.220998 -0.671884 4C 1f0 0.005406 0.038037 0.130801 0.006059 -0.019427 0.052781 4C 1f+1 0.110471 0.073676 0.273216 -0.051057 -0.026396 0.254263 4C 1f-1 -0.203272 -0.195675 0.082173 0.159830 0.158806 0.120038 4C 1f+2 -0.293028 -0.276068 -0.266161 0.193622 0.280583 -0.190357 4C 1f-2 0.243688 0.182735 0.091511 -0.164724 -0.195352 0.072599 4C 1f+3 -0.237082 -0.254165 -0.075535 0.202922 0.249029 0.018035 4C 1f-3 -0.318058 -0.328882 0.060292 0.286643 0.318354 0.217040 5C 1s 0.001431 -0.005091 -0.026200 0.007468 -0.012041 0.027771 5C 2s 0.001364 -0.007418 -0.052764 0.012406 -0.021551 0.052050 5C 3s 0.141402 -0.324336 -1.094264 0.479308 -0.616270 1.446632 5C 4s -0.797345 1.956631 7.131354 -2.791716 3.912773 -8.962176 5C 5s -0.330177 0.361486 0.157233 -0.768217 0.615094 -0.363089 5C 1pz -0.011057 0.025305 0.046581 -0.035939 0.041218 -0.043319 5C 1px -0.026156 0.046530 0.028421 -0.027449 0.030182 -0.039157 5C 1py 0.018028 -0.035946 -0.046054 0.044633 -0.047832 0.068479 5C 2pz 1.575996 -1.880940 1.218663 1.918066 -1.744171 -1.020347 5C 2px -4.250077 4.449395 -2.402237 -5.432454 4.610803 2.500165 5C 2py -0.995541 1.312286 -1.049762 -1.163655 1.089774 0.599466 5C 3pz 0.362054 -0.194178 0.122227 0.573403 -0.332522 -0.064414 5C 3px -0.035734 -0.014374 -0.058474 -0.049538 0.213880 0.023387 5C 3py -0.397144 0.247529 -0.228579 -0.688608 0.344540 -0.000061 5C 1dz2 0.151042 -0.178768 -0.108140 0.224401 -0.217485 0.099131 5C 1dxz -0.181787 0.202151 -0.196048 -0.188668 0.156068 0.180820 5C 1dyz -0.130141 0.097829 -0.293309 -0.115513 0.029571 0.360276 5C 1dx2y2 -0.216655 0.242555 0.097721 -0.335091 0.278842 -0.137913 5C 1dxy 0.282425 -0.328184 0.096449 0.344527 -0.312040 -0.084916 5C 2dz2 0.545363 -0.694658 -0.144494 0.854007 -0.816981 0.332733 5C 2dxz -0.714131 0.809194 -0.957645 -0.861780 0.611259 0.961406 5C 2dyz -0.448614 0.358690 -1.109457 -0.339244 0.161523 1.338889 5C 2dx2y2 -0.771442 0.913036 0.357183 -1.118406 1.146529 -0.249721 5C 2dxy 1.132161 -1.293271 0.861827 1.412279 -1.196077 -0.706804 5C 1f0 -0.175036 0.228236 -0.113934 -0.207257 0.239425 0.055063 5C 1f+1 0.165362 -0.190382 -0.093465 0.243354 -0.243355 0.086628 5C 1f-1 -0.147211 0.151002 -0.067914 -0.179727 0.135883 0.083732 5C 1f+2 0.006575 -0.025223 0.069494 0.005295 -0.054889 -0.098042 5C 1f-2 0.270137 -0.245847 0.445570 0.271111 -0.164961 -0.515949 5C 1f+3 0.173538 -0.273653 -0.155566 0.333184 -0.357643 0.266622 5C 1f-3 -0.047497 0.018268 0.066149 -0.073314 0.011857 -0.129887 6C 1s 0.001450 0.005073 0.026216 0.007529 0.012006 -0.026478 6C 2s 0.001395 0.007393 0.052800 0.012509 0.021493 -0.049325 6C 3s 0.142376 0.323052 1.094265 0.482633 0.613729 -1.395725 6C 4s -0.803289 -1.949218 -7.132284 -2.812599 -3.898248 8.633062 6C 5s -0.330518 -0.358742 -0.156423 -0.772102 -0.611125 0.357360 6C 1pz 0.011114 0.025186 0.046613 0.036191 0.041043 -0.041855 6C 1px 0.026288 0.046397 0.028432 0.027700 0.030072 -0.038054 6C 1py -0.018124 -0.035790 -0.046091 -0.044947 -0.047625 0.066693 6C 2pz -1.579123 -1.871313 1.218864 -1.932275 -1.736356 -0.957761 6C 2px 4.257083 4.423532 -2.403096 5.468363 4.588247 2.443104 6C 2py 0.997860 1.306191 -1.049809 1.173007 1.085145 0.537173 6C 3pz -0.362156 -0.191992 0.122500 -0.575629 -0.329902 -0.075301 6C 3px 0.035194 -0.014681 -0.058302 0.050599 0.213748 0.019851 6C 3py 0.397412 0.245091 -0.228937 0.691071 0.341326 0.015480 6C 1dz2 0.151411 0.177817 0.108164 0.225901 0.216503 -0.092170 6C 1dxz -0.182112 -0.201114 0.196074 -0.190056 -0.155347 -0.171911 6C 1dyz -0.130236 -0.097123 0.293469 -0.116071 -0.029136 -0.347497 6C 1dx2y2 -0.217170 -0.241163 -0.097720 -0.337064 -0.277359 0.128775 6C 1dxy 0.283032 0.326500 -0.096450 0.346986 0.310651 0.081369 6C 2dz2 0.546701 0.691095 0.144557 0.859818 0.813261 -0.315924 6C 2dxz -0.715412 -0.804815 0.958016 -0.867434 -0.607735 -0.915857 6C 2dyz -0.448833 -0.356347 1.109580 -0.341560 -0.160539 -1.298185 6C 2dx2y2 -0.773106 -0.908191 -0.357368 -1.126364 -1.141762 0.218967 6C 2dxy 1.134325 1.286366 -0.862219 1.422027 1.190170 0.672495 6C 1f0 0.175410 0.227200 -0.113935 0.209107 0.238596 0.050712 6C 1f+1 -0.165710 -0.189325 -0.093474 -0.245017 -0.242281 0.080125 6C 1f-1 0.147474 0.150104 -0.067935 0.180826 0.135142 0.080491 6C 1f+2 -0.006532 -0.025204 0.069524 -0.005687 -0.054880 -0.095834 6C 1f-2 -0.270447 -0.244325 0.445735 -0.272815 -0.163939 -0.497746 6C 1f+3 -0.174079 -0.272403 -0.155670 -0.335605 -0.356140 0.255597 6C 1f-3 0.047587 0.017963 0.066142 0.073358 0.011505 -0.123745 7C 1s 0.000397 0.000808 -0.032683 0.003599 -0.004070 -0.027535 7C 2s 0.001538 0.000914 -0.070755 0.007710 -0.009842 -0.058695 7C 3s -0.001886 0.049112 -1.108886 0.064058 -0.106647 -1.090447 7C 4s 0.035178 -0.331538 7.746185 -0.534195 0.880828 7.323377 7C 5s 0.250991 -0.197545 0.221043 -0.205284 0.304504 0.377952 7C 1pz -0.008256 0.017168 -0.047628 0.019348 -0.013164 -0.031282 7C 1px -0.034892 0.031435 -0.008477 0.014591 -0.008869 -0.005420 7C 1py -0.019209 0.024855 -0.013583 0.019970 -0.009877 -0.018513 7C 2pz 2.143191 -2.060975 -1.601930 -1.571592 1.478468 -1.038619 7C 2px -5.911121 5.481380 1.381901 4.617685 -5.546883 -0.400790 7C 2py -1.155813 1.004482 -0.471569 0.937012 -1.413898 -0.718479 7C 3pz 0.527150 -0.208812 -0.014138 -0.114569 0.375661 0.124680 7C 3px -0.270458 0.134828 -0.020466 0.261980 -0.318861 -0.022863 7C 3py 0.201173 -0.072738 -0.132752 0.079840 0.021339 0.102634 7C 1dz2 -0.247468 0.212612 0.016332 0.179355 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0.316552 -0.329227 0.059576 -0.285728 0.320142 0.208340 8C 1s 0.002795 0.004878 0.010242 0.008045 0.010833 -0.009498 8C 2s 0.004562 0.011718 0.030952 0.017057 0.027707 -0.031623 8C 3s -0.025328 -0.183315 -0.608944 -0.184344 -0.379842 0.784329 8C 4s 0.271480 0.728568 1.406823 0.564015 0.810292 -2.271620 8C 5s 1.103315 1.004734 0.130580 2.005577 1.199979 -0.303271 8C 1pz 0.001779 0.011430 0.054961 0.005068 0.005546 -0.070633 8C 1px -0.004700 -0.001993 -0.015004 -0.014196 0.022074 0.004341 8C 1py -0.007603 -0.015710 -0.089121 -0.016445 -0.020718 0.092336 8C 2pz -0.098718 -0.395858 -0.563859 -0.341436 -0.526545 1.130809 8C 2px -0.369919 -0.564990 -1.032886 -0.766985 -0.814967 1.324567 8C 2py 0.251142 0.682610 1.102000 0.670032 1.004267 -1.540565 8C 3pz -0.129136 -0.103241 0.128701 -0.184477 -0.047232 -0.094280 8C 3px 0.068772 0.072471 -0.193781 -0.017370 -0.155817 0.222987 8C 3py 0.135809 0.067994 -0.150196 0.135035 0.017701 0.074904 8C 1dz2 -0.000640 0.010433 0.005754 0.012708 0.029295 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0.024354 -0.508733 1Cr 5s -0.413368 0.058848 -0.578002 -0.246484 -0.165303 0.929748 1Cr 6s -0.076569 0.022965 0.100740 -0.021345 -0.004615 -0.107886 1Cr 1pz -0.000417 -0.000530 -0.005798 -0.003041 0.006649 0.004110 1Cr 1px 0.005460 -0.001096 -0.001250 0.007523 0.000960 -0.010221 1Cr 1py 0.000645 0.000198 0.003819 0.002477 0.005047 -0.000308 1Cr 2pz 0.002396 0.002346 0.025546 0.014887 -0.027329 -0.021144 1Cr 2px -0.029863 0.005691 0.003509 -0.038851 -0.003669 0.054102 1Cr 2py -0.003654 -0.001668 -0.015488 -0.012277 -0.019573 0.003024 1Cr 3pz 0.003563 -0.011288 -0.045590 -0.035886 0.018603 0.077903 1Cr 3px 0.103013 -0.023091 0.027743 0.143562 -0.006195 -0.200028 1Cr 3py 0.006803 0.016124 0.012419 0.028650 0.000729 -0.024005 1Cr 1dz2 0.014352 -0.011450 -0.004178 0.006578 0.005039 -0.019899 1Cr 1dxz 0.023141 -0.000635 0.008166 0.014757 -0.011650 -0.023196 1Cr 1dyz 0.001799 -0.030431 -0.003693 -0.009959 -0.007763 -0.015293 1Cr 1dx2y2 -0.032447 -0.001747 0.004847 -0.017016 -0.000203 0.030347 1Cr 1dxy -0.014748 -0.008328 0.000075 -0.012862 -0.007924 0.006717 1Cr 2dz2 -0.046463 0.059710 0.011414 -0.032776 0.000352 0.046876 1Cr 2dxz -0.060205 -0.004444 -0.017713 -0.039585 0.015276 0.074996 1Cr 2dyz 0.000763 0.155362 0.024451 0.009796 0.025306 0.002282 1Cr 2dx2y2 0.106660 0.009429 -0.002102 0.054498 -0.000209 -0.099336 1Cr 2dxy 0.042260 0.058013 -0.005052 0.022737 0.003918 -0.044923 1Cr 3dz2 0.116618 -0.127370 0.074069 0.201968 -0.184176 0.198966 1Cr 3dxz -0.060471 0.070908 -0.045874 -0.083818 0.050966 -0.075827 1Cr 3dyz -0.020685 -0.240568 -0.014353 0.238047 -0.234293 0.508611 1Cr 3dx2y2 -0.171357 0.020095 -0.092570 -0.078546 0.058612 0.069802 1Cr 3dxy 0.037086 -0.190134 0.095047 0.212621 0.067031 0.238283 1Cr 4pz -0.352540 0.245833 -0.022781 -0.261775 0.376469 -0.341300 1Cr 4px 0.035407 0.175013 -0.513803 -0.456619 0.238137 0.246792 1Cr 4py 0.228971 -0.202953 0.095724 0.279142 0.325058 0.074191 1Cr 4dz2 0.154972 -0.085399 -0.002962 -0.083328 -0.011082 0.036361 1Cr 4dxz 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-0.745182 1.584992 3.591768 -0.780259 2C 1pz 0.071007 0.054792 -0.033243 -0.008429 0.251626 -0.277679 2C 1px 0.013062 0.025736 0.000021 -0.001360 -0.051605 0.060715 2C 1py 0.072943 0.061016 0.003815 -0.011963 0.045525 -0.060830 2C 2pz -0.097134 0.288871 0.979974 -0.530574 -6.746391 7.117996 2C 2px -0.273810 -0.203495 0.143951 -0.059096 -1.460503 1.712093 2C 2py -0.377631 -0.106463 0.603748 -0.291363 -4.362805 4.694390 2C 3pz 0.141630 -0.165306 -0.077002 0.385774 0.300360 0.249223 2C 3px -0.306262 -0.194046 0.053638 0.038280 -0.106261 0.197924 2C 3py -0.189674 -0.223519 -0.041367 0.196815 0.019143 0.280716 2C 1dz2 0.008335 0.047824 0.057309 -0.031692 -0.403826 0.417007 2C 1dxz -0.019307 -0.010617 0.010862 -0.014778 -0.043150 0.025974 2C 1dyz -0.012366 0.043787 0.079098 -0.032309 -0.504112 0.522794 2C 1dx2y2 0.036856 0.013787 -0.012114 0.012999 0.108522 -0.125111 2C 1dxy -0.011281 -0.000142 -0.003245 -0.000024 -0.067734 0.082933 2C 2dz2 -0.005028 0.100089 0.238212 -0.126356 -1.631804 1.745960 2C 2dxz 0.159503 0.172640 0.141304 -0.043096 -0.637485 0.568620 2C 2dyz -0.217571 0.001561 0.309759 -0.155581 -2.237465 2.340135 2C 2dx2y2 -0.249088 -0.295057 -0.138314 0.068620 0.863208 -0.804814 2C 2dxy -0.161676 -0.115765 0.043400 -0.016506 -0.352063 0.402066 2C 1f0 -0.048730 -0.021748 0.020467 -0.003326 -0.129665 0.132520 2C 1f+1 0.110223 0.107312 0.020793 -0.018204 -0.150927 0.154298 2C 1f-1 -0.120333 0.011507 0.098704 -0.029220 -0.696017 0.670753 2C 1f+2 -0.012340 -0.061442 -0.054821 0.020274 0.339067 -0.322294 2C 1f-2 0.020268 0.027746 0.028420 -0.012779 -0.174930 0.160519 2C 1f+3 -0.000104 0.003237 0.017089 -0.004145 -0.042141 0.023075 2C 1f-3 0.083897 0.081818 0.014102 -0.009169 -0.032659 0.053928 3C 1s -0.009509 0.015089 -0.001673 -0.009328 0.003643 -0.012182 3C 2s -0.025567 0.036435 0.007954 -0.027521 0.007248 -0.017866 3C 3s 0.446461 -0.522504 -0.769991 0.702266 -0.016952 -0.373133 3C 4s -0.772484 0.682615 4.701966 -3.383511 -0.028128 2.691737 3C 5s -0.758660 1.956928 0.091906 -3.312785 0.718735 -4.055926 3C 1pz 0.035068 -0.035764 -0.046894 0.029325 0.011818 -0.027352 3C 1px -0.001492 -0.014461 0.132216 -0.163913 0.047146 -0.062947 3C 1py -0.058392 0.062954 0.049146 -0.034191 -0.002368 0.026590 3C 2pz -0.291296 0.251728 2.774116 -2.361898 0.174125 1.002088 3C 2px -0.752877 0.863531 2.460400 -2.717423 0.466135 0.080702 3C 2py 0.587627 -0.589193 -4.050408 3.744719 -0.450371 -1.047566 3C 3pz 0.018276 0.056782 0.118748 -0.423279 0.052990 -0.467734 3C 3px -0.300974 0.306454 -0.448625 0.366559 -0.137653 -0.047870 3C 3py 0.001533 -0.049559 -0.030160 0.315197 -0.043795 0.461128 3C 1dz2 -0.011749 0.003418 0.048251 -0.060113 0.019199 -0.015188 3C 1dxz -0.030973 0.020332 0.137286 -0.123613 0.003028 0.058652 3C 1dyz 0.089657 -0.056296 -0.619053 0.675789 -0.123958 0.035900 3C 1dx2y2 0.032801 -0.015358 -0.245936 0.254457 -0.041430 -0.010896 3C 1dxy 0.012820 -0.002539 -0.051543 0.006468 0.013701 -0.088692 3C 2dz2 0.095819 -0.113222 0.179075 -0.156178 -0.010377 0.023165 3C 2dxz 0.028560 -0.099985 0.834207 -0.709301 0.062327 0.214715 3C 2dyz 0.474183 -0.470494 -1.552024 1.574007 -0.217717 -0.265471 3C 2dx2y2 -0.084464 0.174221 -0.911353 0.740652 -0.109578 -0.244038 3C 2dxy 0.006453 0.066216 -0.669830 0.468603 -0.028952 -0.312473 3C 1f0 0.037544 0.000625 -0.057651 -0.021144 0.011110 -0.104144 3C 1f+1 0.026011 -0.036032 0.223795 -0.245894 0.047547 -0.027082 3C 1f-1 0.128560 -0.105358 -0.118533 0.124295 -0.003098 -0.030468 3C 1f+2 0.114258 -0.087218 0.061146 -0.145822 0.067597 -0.148024 3C 1f-2 -0.096554 0.143590 0.012509 -0.208337 0.086197 -0.251567 3C 1f+3 -0.011805 -0.027945 0.505024 -0.530284 0.089963 -0.018110 3C 1f-3 0.044407 -0.045034 -0.027121 0.049916 -0.018796 0.024288 4C 1s -0.029728 -0.019979 -0.001243 0.001043 -0.007132 0.010561 4C 2s -0.066917 -0.046369 -0.007046 0.004355 0.015807 -0.009727 4C 3s -1.071109 -1.070250 0.124478 -0.067955 -1.777777 2.418856 4C 4s 7.206303 6.667152 -0.534433 0.201509 9.115513-12.360976 4C 5s 0.288660 1.117747 0.373130 0.106439 -1.196683 0.770078 4C 1pz 0.025165 -0.021871 -0.049328 0.040615 0.322678 -0.328151 4C 1px 0.005201 -0.004528 -0.008885 0.010322 0.055797 -0.056665 4C 1py 0.005565 -0.017997 -0.020669 0.023605 0.203539 -0.208429 4C 2pz 2.078824 2.333928 1.278166 -0.569158 -7.252638 6.588607 4C 2px -0.496422 0.788182 0.253771 -0.455497 -1.268404 1.480897 4C 2py 1.027103 1.656996 0.784932 -0.496423 -4.573677 4.293631 4C 3pz -0.054493 -0.879322 -0.135414 1.373129 0.521625 1.593766 4C 3px 0.058554 -0.003287 -0.089871 0.215081 -0.075726 0.369231 4C 3py 0.015965 -0.473387 -0.081731 0.888291 0.260396 1.156645 4C 1dz2 -0.048551 -0.149818 -0.066172 0.021136 0.265645 -0.204128 4C 1dxz -0.239379 -0.171037 -0.035443 -0.005906 0.127303 -0.029543 4C 1dyz 0.144132 0.052617 -0.042350 -0.018870 0.348009 -0.349988 4C 1dx2y2 0.317480 0.321119 0.048086 -0.026068 -0.121189 -0.006737 4C 1dxy 0.184478 0.212884 0.016391 -0.034639 0.042976 -0.104780 4C 2dz2 -0.282003 -0.471015 -0.282838 0.240858 1.867567 -1.967280 4C 2dxz -1.114371 -0.730214 -0.200895 0.016504 0.904312 -0.609619 4C 2dyz 0.092439 0.060391 -0.335484 0.263337 2.441653 -2.694163 4C 2dx2y2 1.294792 1.182579 0.293765 -0.138977 -1.031818 0.734680 4C 2dxy 0.499148 0.653789 0.034829 -0.040416 0.325759 -0.477890 4C 1f0 -0.110847 -0.082532 0.003182 -0.009826 -0.114398 0.175124 4C 1f+1 -0.296821 -0.231172 -0.009911 -0.008522 -0.135258 0.267149 4C 1f-1 -0.050787 0.019795 0.096805 -0.036734 -0.720149 0.740784 4C 1f+2 0.252490 0.146347 -0.002487 0.035913 0.266378 -0.400906 4C 1f-2 -0.056314 0.034354 0.052394 -0.027898 -0.266054 0.272021 4C 1f+3 0.049093 0.025822 0.019804 0.009816 -0.122834 0.089784 4C 1f-3 -0.164265 -0.208062 -0.018876 0.015765 -0.012449 0.096193 5C 1s -0.025596 0.023559 -0.010482 0.005623 -0.001784 0.002758 5C 2s -0.054035 0.049044 -0.047565 0.036722 -0.007666 0.003157 5C 3s -1.013552 1.453327 0.763926 -1.114059 0.115520 0.150240 5C 4s 6.540773 -8.636879 -2.923896 4.848756 -0.428668 -0.921276 5C 5s 0.134165 -1.132248 0.325323 0.516204 -0.242422 0.564746 5C 1pz 0.028498 -0.010757 -0.156114 0.140217 -0.018098 -0.057845 5C 1px 0.021322 -0.011715 -0.113866 0.112466 -0.014304 -0.029604 5C 1py -0.034263 0.010107 0.199686 -0.181857 0.029643 0.064945 5C 2pz 1.256476 -1.752797 3.317424 -2.208128 0.374783 1.263353 5C 2px -1.078377 0.465951 3.547059 -3.450256 0.017452 0.425267 5C 2py -1.267156 1.988579 -4.578531 3.282837 -0.441887 -1.527873 5C 3pz -0.231736 0.486753 -0.169117 -0.837948 0.018708 -1.471412 5C 3px -0.074926 0.183990 0.277779 -0.878142 0.137449 -0.911917 5C 3py 0.328188 -0.680019 0.161383 1.252134 0.008444 2.024993 5C 1dz2 -0.140832 0.190110 -0.109087 0.039628 0.017797 -0.041063 5C 1dxz -0.178159 0.237442 -0.111134 0.009219 -0.009184 -0.058319 5C 1dyz -0.250104 0.205860 0.101237 -0.109119 -0.029965 0.046669 5C 1dx2y2 0.185856 -0.298612 0.263659 -0.135937 0.010233 0.062193 5C 1dxy 0.070369 -0.099355 0.078134 -0.022658 0.025443 0.031427 5C 2dz2 -0.339099 0.502642 -0.534806 0.397544 -0.064170 0.053925 5C 2dxz -0.903216 0.986940 -1.092478 0.659874 -0.174485 -0.354888 5C 2dyz -0.801261 0.993630 1.527684 -1.684028 0.177792 0.349753 5C 2dx2y2 0.625901 -0.839696 1.778351 -1.453386 0.091097 0.228175 5C 2dxy 0.676885 -0.630664 0.880475 -0.506868 0.137253 0.467472 5C 1f0 -0.088103 0.135988 -0.207845 0.116361 -0.016011 -0.090210 5C 1f+1 -0.131944 0.183775 -0.055747 -0.015036 0.031789 0.002859 5C 1f-1 -0.063870 0.079150 -0.114065 0.049076 -0.005773 -0.078881 5C 1f+2 0.042040 -0.013168 -0.257423 0.227134 -0.028927 -0.082051 5C 1f-2 0.357340 -0.343696 -0.379888 0.480734 -0.034246 -0.028901 5C 1f+3 -0.219083 0.238008 0.146902 -0.229941 0.042054 0.031362 5C 1f-3 0.123347 -0.178300 0.058135 0.011475 0.012809 -0.017345 6C 1s -0.026920 0.023556 0.010482 0.005629 0.001785 0.002760 6C 2s -0.056501 0.049042 0.047547 0.036752 0.007664 0.003161 6C 3s -1.083454 1.452891 -0.763064 -1.114630 -0.115022 0.150351 6C 4s 6.972768 -8.634557 2.919871 4.851059 0.426167 -0.921987 6C 5s 0.151644 -1.132224 -0.325544 0.516014 0.241616 0.565201 6C 1pz -0.030584 0.010762 -0.156010 -0.140326 -0.018131 0.057857 6C 1px -0.023227 0.011699 -0.113786 -0.112545 -0.014314 0.029609 6C 1py 0.037611 -0.010083 0.199549 0.181994 0.029674 -0.064953 6C 2pz -1.304957 1.752533 3.315953 2.210446 0.375735 -1.263775 6C 2px 1.202308 -0.464288 3.544420 3.452472 0.017293 -0.425658 6C 2py 1.294170 -1.988831 -4.576269 -3.285966 -0.442944 1.528439 6C 3pz 0.228185 -0.486806 -0.169509 0.837845 0.016556 1.471470 6C 3px 0.076045 -0.183933 0.277283 0.878296 0.136130 0.912115 6C 3py -0.327915 0.679879 0.162019 -1.252004 0.011392 -2.025062 6C 1dz2 -0.145379 0.190160 0.109064 0.039688 -0.017714 -0.041095 6C 1dxz -0.186833 0.237407 0.111145 0.009295 0.009276 -0.058343 6C 1dyz -0.267569 0.205725 -0.101124 -0.109189 0.030006 0.046746 6C 1dx2y2 0.192271 -0.298616 -0.263574 -0.136106 -0.010332 0.062217 6C 1dxy 0.074563 -0.099290 -0.078131 -0.022722 -0.025472 0.031431 6C 2dz2 -0.354779 0.502588 0.534564 0.397877 0.064169 0.053980 6C 2dxz -0.949318 0.986664 1.092104 0.660633 0.174813 -0.354949 6C 2dyz -0.866458 0.993137 -1.526414 -1.685081 -0.177575 0.349867 6C 2dx2y2 0.636405 -0.840076 -1.777382 -1.454521 -0.091234 0.228318 6C 2dxy 0.710882 -0.630464 -0.880175 -0.507504 -0.137605 0.467611 6C 1f0 0.090693 -0.135998 -0.207767 -0.116506 -0.016080 0.090257 6C 1f+1 0.135884 -0.183835 -0.055761 0.015018 0.031744 -0.002828 6C 1f-1 0.067957 -0.079093 -0.114034 -0.049163 -0.005832 0.078923 6C 1f+2 -0.046894 0.013110 -0.257253 -0.227313 -0.028946 0.082081 6C 1f-2 -0.382389 0.343505 -0.379516 -0.480991 -0.034132 0.028918 6C 1f+3 0.231867 -0.237942 0.146729 0.230059 0.041992 -0.031356 6C 1f-3 -0.129629 0.178228 0.058160 -0.011437 0.012833 0.017363 7C 1s -0.031205 -0.020052 0.001249 0.001047 0.007107 0.010570 7C 2s -0.070068 -0.046516 0.007054 0.004363 -0.015820 -0.009745 7C 3s -1.129424 -1.073356 -0.123944 -0.067763 1.774283 2.421041 7C 4s 7.598006 6.687572 0.531484 0.200298 -9.096974-12.372191 7C 5s 0.308262 1.118144 -0.373204 0.106267 1.196008 0.771557 7C 1pz -0.026905 0.021674 -0.049259 -0.040611 0.322285 0.328548 7C 1px -0.005507 0.004483 -0.008870 -0.010321 0.055727 0.056733 7C 1py -0.006566 0.017885 -0.020629 -0.023596 0.203291 0.208681 7C 2pz -2.134522 -2.333854 1.277406 0.569220 -7.245605 -6.597290 7C 2px 0.477158 -0.789992 0.253313 0.455823 -1.266608 -1.482515 7C 2py -1.065084 -1.657772 0.784336 0.496570 -4.569021 -4.299150 7C 3pz 0.060857 0.879375 -0.134694 -1.373212 0.524223 -1.593219 7C 3px -0.059916 0.003139 -0.089758 -0.215148 -0.075170 -0.369269 7C 3py -0.011062 0.473260 -0.081259 -0.888330 0.262185 -1.156381 7C 1dz2 -0.049219 -0.149869 0.066152 0.021164 -0.265445 -0.204458 7C 1dxz -0.246179 -0.171228 0.035483 -0.005903 -0.127372 -0.029684 7C 1dyz 0.153114 0.053161 0.042300 -0.018896 -0.347535 -0.350417 7C 1dx2y2 0.332252 0.321736 -0.048131 -0.026108 0.121345 -0.006607 7C 1dxy 0.195692 0.213485 -0.016419 -0.034685 -0.042760 -0.104841 7C 2dz2 -0.300616 -0.471432 0.282511 0.240911 -1.865289 -1.969522 7C 2dxz -1.152829 -0.731290 0.200991 0.016519 -0.903982 -0.610657 7C 2dyz 0.107665 0.061700 0.334974 0.263280 -2.438303 -2.697121 7C 2dx2y2 1.350449 1.184963 -0.293831 -0.139151 1.031473 0.735909 7C 2dxy 0.533294 0.655739 -0.034976 -0.040577 -0.324916 -0.478268 7C 1f0 0.113572 0.082753 0.003131 0.009811 -0.114133 -0.175269 7C 1f+1 0.309653 0.231781 -0.010003 0.008485 -0.134808 -0.267318 7C 1f-1 0.057063 -0.019255 0.096686 0.036705 -0.719245 -0.741666 7C 1f+2 -0.262087 -0.146777 -0.002375 -0.035890 0.265798 0.401253 7C 1f-2 0.059996 -0.034210 0.052343 0.027910 -0.265725 -0.272351 7C 1f+3 -0.048130 -0.025702 0.019809 -0.009830 -0.122750 -0.089926 7C 1f-3 0.175183 0.208582 -0.018912 -0.015806 -0.012247 -0.096211 8C 1s -0.009979 0.015091 0.001678 -0.009327 -0.003630 -0.012190 8C 2s -0.027137 0.036435 -0.007936 -0.027527 -0.007222 -0.017878 8C 3s 0.485667 -0.522236 0.769421 0.702816 0.016943 -0.373382 8C 4s -0.886458 0.681289 -4.699203 -3.386792 0.027186 2.693491 8C 5s -0.773913 1.957009 -0.090212 -3.312835 -0.713555 -4.057383 8C 1pz -0.038606 0.035726 -0.046865 -0.029356 0.011827 0.027391 8C 1px 0.001713 0.014454 0.132113 0.163996 0.047087 0.063011 8C 1py 0.062997 -0.062931 0.049110 0.034225 -0.002389 -0.026620 8C 2pz 0.348069 -0.250995 2.772347 2.363795 0.174350 -1.002629 8C 2px 0.819086 -0.863149 2.458494 2.719107 0.465572 -0.080542 8C 2py -0.664612 0.588623 -4.047721 -3.747549 -0.450342 1.047979 8C 3pz -0.022902 -0.056777 0.118526 0.423352 0.052350 0.467821 8C 3px 0.312203 -0.306429 -0.448410 -0.366841 -0.137834 0.047694 8C 3py 0.002054 0.049500 -0.030006 -0.315209 -0.043148 -0.461185 8C 1dz2 -0.012860 0.003409 -0.048212 -0.060145 -0.019186 -0.015212 8C 1dxz -0.034189 0.020303 -0.137201 -0.123719 -0.003056 0.058684 8C 1dyz 0.099435 -0.056235 0.618598 0.676210 0.123824 0.035975 8C 1dx2y2 0.036704 -0.015331 0.245760 0.254624 0.041400 -0.010880 8C 1dxy 0.015052 -0.002496 0.051521 0.006503 -0.013641 -0.088745 8C 2dz2 0.096633 -0.113345 -0.178970 -0.156284 0.010356 0.023200 8C 2dxz 0.019778 -0.100128 -0.833719 -0.709889 -0.062376 0.214836 8C 2dyz 0.517164 -0.470183 1.550887 1.575076 0.217579 -0.265514 8C 2dx2y2 -0.080462 0.174295 0.910831 0.741274 0.109670 -0.244109 8C 2dxy 0.016131 0.066333 0.669464 0.469064 0.029086 -0.312649 8C 1f0 -0.040835 -0.000628 -0.057642 0.021102 0.011040 0.104205 8C 1f+1 -0.025796 0.036074 0.223632 0.246035 0.047508 0.027126 8C 1f-1 -0.138988 0.105268 -0.118434 -0.124380 -0.003077 0.030497 8C 1f+2 -0.122754 0.087158 0.061084 0.145857 0.067502 0.148159 8C 1f-2 0.098932 -0.143658 0.012402 0.208344 0.085973 0.251759 8C 1f+3 0.015617 0.027975 0.504679 0.530633 0.089890 0.018164 8C 1f-3 -0.046428 0.045052 -0.027082 -0.049929 -0.018758 -0.024315 9C 1s -0.008598 -0.011694 0.002162 0.001881 -0.013490 -0.009465 9C 2s -0.023910 -0.026002 -0.000603 0.001843 0.005936 0.014715 9C 3s 0.475900 0.290783 0.274527 0.108255 -2.025366 -2.224978 9C 4s -0.622032 0.198901 -1.470585 -0.662399 10.490494 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0.008322 -0.020761 2C 1f0 0.011388 0.032828 0.116550 -0.098635 -0.002503 -0.009553 2C 1f+1 -0.003442 0.040024 -0.045879 0.034861 0.001769 -0.004223 2C 1f-1 0.082232 0.164267 0.206751 -0.148602 -0.009734 -0.013687 2C 1f+2 -0.045001 -0.071721 -0.450509 0.429969 0.007408 -0.009322 2C 1f-2 0.023664 0.018488 0.334353 -0.322928 -0.014238 0.011987 2C 1f+3 0.006810 -0.018312 0.407908 -0.399233 -0.015505 0.008604 2C 1f-3 -0.021227 0.031084 -0.542595 0.537598 0.010917 -0.024115 3C 1s 0.037855 0.033244 0.001363 0.001278 -0.001449 -0.002326 3C 2s 0.049000 0.037094 0.000839 0.002597 -0.002905 -0.004387 3C 3s 1.719670 2.032385 0.148220 -0.010226 0.029645 -0.002407 3C 4s -11.269375-12.648660 -0.870049 -0.082779 -0.265773 0.015558 3C 5s 6.609116 3.325481 -0.277380 0.172285 0.196983 0.182499 3C 1pz 0.192579 0.223107 0.015256 0.002084 -0.079016 -0.086078 3C 1px 0.226174 0.199588 0.005543 -0.009183 -0.268057 -0.268229 3C 1py -0.225224 -0.258817 -0.024317 -0.013321 -0.222243 -0.214272 3C 2pz -4.021768 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0.653850 0.639924 3C 1f0 0.416163 0.399851 0.028432 0.013606 0.381714 0.376839 3C 1f+1 0.135146 0.087539 0.002377 -0.008856 -0.239034 -0.230782 3C 1f-1 0.169411 0.215004 0.008759 -0.019294 -0.244175 -0.242476 3C 1f+2 0.613859 0.601264 0.032966 -0.004225 -0.099154 -0.103803 3C 1f-2 0.917214 0.857373 0.048833 0.029372 0.060234 0.041137 3C 1f+3 0.080391 -0.038155 -0.000328 0.004661 0.250488 0.256386 3C 1f-3 -0.051018 -0.029042 0.008522 0.006440 0.433573 0.432933 4C 1s 0.001698 0.001950 0.000994 -0.000165 0.000160 -0.000318 4C 2s -0.000091 -0.004784 -0.001162 0.000439 0.000785 0.000461 4C 3s 0.310961 0.796796 0.578886 -0.300735 -0.037723 -0.090103 4C 4s -1.657400 -3.995753 -3.119435 1.713174 0.187655 0.374601 4C 5s -0.089485 0.165355 1.253632 -1.074916 -0.037481 0.093789 4C 1pz -0.038657 -0.052998 -0.093351 0.073402 0.010121 0.013486 4C 1px -0.006112 -0.008138 -0.037768 0.029523 -0.004433 0.004900 4C 1py -0.023394 -0.042701 -0.059930 0.042899 0.001332 0.008798 4C 2pz 0.712521 1.285711 2.534430 -2.027219 -0.197668 -0.157716 4C 2px -0.007331 0.475920 -0.227452 0.094357 0.099175 -0.142757 4C 2py 0.380461 0.921799 1.360298 -1.121178 -0.066442 -0.143490 4C 3pz -0.273864 2.340099 0.172593 0.358469 0.084859 -0.051973 4C 3px 0.052347 0.408237 -0.101555 0.357095 -0.029984 -0.070923 4C 3py -0.160294 1.492609 0.104871 0.320310 0.023792 -0.049163 4C 1dz2 -0.009320 -0.039348 -0.130133 0.124054 0.003749 -0.008236 4C 1dxz -0.000986 0.018843 0.054817 -0.057465 0.003780 -0.003350 4C 1dyz -0.036747 -0.111513 -0.116034 0.081496 0.001250 0.002108 4C 1dx2y2 0.004603 -0.033103 0.044340 -0.058469 0.000765 0.013526 4C 1dxy -0.011529 -0.050708 0.000540 -0.024948 0.000010 -0.009966 4C 2dz2 -0.192893 -0.517573 -0.310341 0.224573 0.019622 0.103748 4C 2dxz -0.105272 -0.049321 -0.774825 0.651937 0.062894 -0.014795 4C 2dyz -0.298069 -0.635728 -0.796323 0.574071 0.065676 0.105607 4C 2dx2y2 -0.013693 0.109505 0.348008 -0.341020 -0.028393 -0.024488 4C 2dxy -0.140116 -0.097641 -0.245037 0.105948 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-0.002560 -0.006000 3C 3s -0.045486 0.141491 0.087612 0.183753 -0.078518 -0.015465 3C 4s -0.137704 -1.195284 0.323261 -0.118795 0.606821 0.388851 3C 5s 0.034013 0.502327 -0.612967 -0.648439 -0.334681 -0.411340 3C 1pz 0.002217 0.010708 -0.012182 -0.004442 0.001645 -0.025020 3C 1px -0.073398 -0.017336 0.075607 0.080611 0.005965 -0.000098 3C 1py -0.052994 -0.021302 0.056323 0.039776 0.012754 0.010268 3C 2pz -0.244052 -0.517421 -0.033092 -0.279568 0.241795 0.077802 3C 2px -0.376807 -0.369261 0.286528 0.167022 0.144417 -0.172101 3C 2py -0.509798 0.471315 0.315373 0.496114 -0.308016 -0.106929 3C 3pz 0.005057 0.043978 -0.028418 -0.026740 -0.035417 0.005722 3C 3px 0.048354 -0.042154 -0.079614 -0.102186 0.002560 -0.082049 3C 3py 0.070585 -0.019480 0.026289 0.053982 0.006617 -0.005682 3C 1dz2 -0.003648 0.003976 -0.027027 -0.025132 -0.004116 -0.011712 3C 1dxz 0.163816 0.021901 -0.145553 -0.135064 -0.005852 0.019335 3C 1dyz 0.041823 0.046960 -0.038896 -0.039753 -0.022824 0.004896 3C 1dx2y2 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0.002640 0.001188 0.008413 0.000676 4C 3s 0.028484 -0.059301 -0.004105 -0.267473 -0.183070 0.060321 4C 4s -0.126828 0.331439 0.054269 1.216066 0.863439 -0.263027 4C 5s 0.353970 0.836392 0.643221 -0.146680 1.540250 0.200899 4C 1pz -0.007076 -0.008456 0.007281 0.045612 -0.002356 -0.000195 4C 1px 0.014291 -0.003988 -0.001111 0.005990 0.019128 0.000904 4C 1py 0.021892 0.037614 0.029622 0.034321 0.001868 0.003135 4C 2pz 0.049435 0.004287 -0.049522 -0.618119 -0.032489 -0.194927 4C 2px -0.159445 -0.070162 -0.079688 -0.152118 0.246402 0.625526 4C 2py -0.078707 -0.118341 -0.100978 -0.437427 0.120186 0.128413 4C 3pz -0.041586 -0.538524 -0.193073 0.093041 -0.703610 0.083615 4C 3px -0.009676 0.042461 0.062450 0.079406 -0.204672 -0.080642 4C 3py -0.023206 -0.263024 -0.098250 0.084618 -0.421472 0.017739 4C 1dz2 -0.006919 0.008837 0.008938 0.003832 -0.010853 -0.004308 4C 1dxz -0.002131 -0.006597 -0.001778 -0.004652 -0.027365 0.003078 4C 1dyz -0.004177 -0.015093 -0.014085 0.001085 -0.041382 -0.011545 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-0.000919 0.001470 -0.000560 -0.001026 5C 3s -0.011253 -0.249871 0.013059 -0.180621 0.105838 0.021013 5C 4s 0.065802 1.126468 0.000267 0.894351 -0.486133 -0.097076 5C 5s -0.084700 -0.139599 0.154800 0.354053 0.018806 0.040059 5C 1pz -0.007821 0.031998 -0.016646 -0.016147 -0.014151 -0.003005 5C 1px -0.009500 0.016030 0.010648 0.012642 -0.011842 0.003000 5C 1py -0.002002 -0.034365 -0.016158 -0.015072 0.023024 0.002822 5C 2pz 0.048130 -0.458462 0.037643 -0.041943 0.326527 0.339664 5C 2px -0.009163 -0.210653 0.022308 0.015335 -0.012690 -0.713055 5C 2py -0.044214 0.562018 0.076589 0.175839 -0.355493 -0.264284 5C 3pz -0.047473 0.023482 -0.132154 -0.141373 -0.013434 -0.142087 5C 3px -0.059091 0.055870 -0.054255 -0.044380 -0.033725 0.047528 5C 3py 0.110255 -0.022976 0.223060 0.187944 0.109957 0.186928 5C 1dz2 0.006657 0.004166 -0.042244 -0.035371 0.005631 -0.003518 5C 1dxz 0.020823 0.004622 -0.028051 -0.028161 -0.004235 -0.007724 5C 1dyz -0.007386 -0.008966 0.004726 0.001475 -0.001455 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-0.001747 -0.000760 -0.000932 -0.001456 0.000544 -0.001026 6C 3s -0.009657 0.249767 0.014286 0.180440 -0.105649 0.021740 6C 4s 0.058800 -1.125666 -0.006069 -0.894169 0.485342 -0.100351 6C 5s -0.084114 0.140579 0.151067 -0.355094 -0.020872 0.040076 6C 1pz 0.008087 0.032042 0.016415 -0.016303 -0.014156 0.003089 6C 1px 0.009645 0.015974 -0.010551 0.012755 -0.011901 -0.002943 6C 1py 0.001792 -0.034280 0.016063 -0.015234 0.023073 -0.003023 6C 2pz -0.051593 -0.458278 -0.037435 -0.041318 0.326060 -0.339553 6C 2px 0.007782 -0.210679 -0.021203 0.015122 -0.011282 0.707202 6C 2py 0.048212 0.561232 -0.075718 0.176344 -0.355337 0.265410 6C 3pz 0.047459 0.024094 0.130723 -0.143228 -0.010537 0.142010 6C 3px 0.059341 0.055872 0.053707 -0.045205 -0.031968 -0.046306 6C 3py -0.110416 -0.023573 -0.221270 0.190953 0.105644 -0.187778 6C 1dz2 0.006647 -0.004409 -0.041862 0.035809 -0.005807 -0.003524 6C 1dxz 0.020868 -0.004830 -0.027790 0.028457 0.004142 -0.007578 6C 1dyz -0.007349 0.009012 0.004678 -0.001481 0.001287 -0.006772 6C 1dx2y2 0.022887 -0.026574 -0.030297 0.009244 0.001916 -0.003156 6C 1dxy 0.000504 -0.003901 -0.008986 -0.000248 -0.011101 0.016055 6C 2dz2 0.029337 0.036163 -0.070821 0.163840 0.020767 0.186601 6C 2dxz -0.111201 -0.107763 0.023069 -0.028469 0.135111 -0.282681 6C 2dyz -0.013756 0.312218 0.035500 0.090373 -0.134361 -0.172150 6C 2dx2y2 -0.027729 0.140612 -0.016063 -0.002067 0.002974 -0.227266 6C 2dxy -0.014835 0.207331 0.010278 0.084439 -0.157475 0.413916 6C 1f0 0.003572 0.030528 -0.016306 0.004762 -0.014335 0.008392 6C 1f+1 -0.009448 -0.020595 -0.017326 -0.017690 0.022705 -0.018401 6C 1f-1 -0.009593 0.036571 0.077238 -0.075741 -0.046126 0.028742 6C 1f+2 0.011627 0.038343 -0.038327 0.051171 -0.010860 0.005525 6C 1f-2 -0.017163 0.059941 0.017295 0.004933 -0.018519 -0.059837 6C 1f+3 0.022991 -0.049243 0.024261 -0.049533 0.025701 -0.035173 6C 1f-3 -0.000150 0.028432 -0.019562 0.048169 0.001748 0.014189 7C 1s 0.000449 -0.002130 0.000822 0.000691 -0.002864 0.000464 7C 2s 0.001191 -0.005383 0.002655 -0.001222 -0.008378 0.000729 7C 3s 0.028352 0.059242 -0.001786 0.267277 0.184266 0.059423 7C 4s -0.126566 -0.331241 0.043918 -1.215490 -0.869033 -0.258773 7C 5s 0.350472 -0.837746 0.648859 0.138075 -1.530477 0.213037 7C 1pz 0.007000 -0.008472 -0.006794 0.045679 -0.002330 0.000299 7C 1px -0.014329 -0.003948 0.001144 0.005984 0.019069 -0.000920 7C 1py -0.021685 0.037794 -0.029385 0.034619 0.001772 -0.003034 7C 2pz -0.049578 0.003727 0.043549 -0.618349 -0.032011 0.190953 7C 2px 0.160230 -0.070728 0.077395 -0.152727 0.242147 -0.620183 7C 2py 0.078419 -0.119230 0.096618 -0.438174 0.118782 -0.128878 7C 3pz 0.039014 -0.539521 0.196247 0.091069 -0.703947 -0.077461 7C 3px 0.009857 0.042238 -0.061258 0.080070 -0.204378 0.080347 7C 3py 0.021968 -0.263589 0.100402 0.083724 -0.421891 -0.014847 7C 1dz2 -0.007014 -0.008755 0.008888 -0.003922 0.010858 -0.004271 7C 1dxz -0.002181 0.006608 -0.001777 0.004677 0.027370 0.002740 7C 1dyz -0.004118 0.015053 -0.014189 -0.000863 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34O 2pz -0.050486 -0.006245 0.024794 -0.027676 -0.000254 -0.075893 34O 2px -0.011287 0.073876 -0.006561 0.123606 -0.083276 0.321988 34O 2py -0.003746 0.013235 0.017736 -0.017811 0.026247 -0.019108 34O 3pz 0.004416 0.042727 -0.023589 0.028172 -0.041576 -0.148151 34O 3px 0.033630 -0.000368 -0.018578 0.136340 -0.018175 0.156073 34O 3py 0.039536 -0.052219 0.106404 -0.128501 0.001426 0.158303 34O 1dz2 -0.031018 0.004681 -0.011294 0.010137 0.001813 0.023530 34O 1dxz -0.005505 -0.004848 -0.019998 0.017586 0.008355 0.008096 34O 1dyz 0.001984 0.002010 0.010315 -0.013148 -0.009125 0.016685 34O 1dx2y2 -0.016860 0.001604 -0.018226 0.001105 -0.000038 -0.000244 34O 1dxy -0.007944 0.008655 -0.006380 0.006387 -0.003657 0.009150 34O 2dz2 0.003062 -0.016979 -0.000619 -0.022078 0.012447 -0.031794 34O 2dxz -0.019626 0.001176 0.013764 -0.022154 0.005776 -0.028607 34O 2dyz 0.001045 -0.004769 -0.006833 0.005851 -0.002491 -0.000328 34O 2dx2y2 -0.011213 0.030770 -0.007170 0.038472 -0.023111 0.068829 34O 2dxy 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0.018266 0.057329 -0.041729 35O 2dxy 0.010024 -0.012362 0.012786 0.012536 0.034876 -0.032026 35O 1f0 0.212134 -0.366632 0.153698 -0.082902 0.134063 0.060047 35O 1f+1 -0.015164 0.141711 -0.116177 0.004371 0.047503 0.062254 35O 1f-1 -0.062185 -0.102715 0.074896 0.035972 -0.120038 -0.197463 35O 1f+2 0.042780 -0.113848 0.052713 -0.041617 0.149624 -0.091805 35O 1f-2 0.150880 -0.225936 0.122696 -0.058498 0.075808 0.074768 35O 1f+3 0.012182 -0.112960 0.083998 -0.015387 0.026587 -0.072759 35O 1f-3 0.036338 -0.032770 0.049342 -0.015262 0.018647 0.030297 612 613 614 615 616 617 5.22937 5.23638 5.23666 5.24101 5.24192 5.27092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000112 0.000790 -0.000450 0.001083 -0.001169 -0.000721 0Cr 2s 0.000536 0.000667 0.000167 0.001462 0.000137 -0.000609 0Cr 3s 0.002542 0.012752 -0.006198 0.018410 -0.016925 -0.011363 0Cr 4s -0.009236 -0.010532 0.012966 -0.026757 0.004358 0.035707 0Cr 5s 0.031640 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1Cr 2dz2 -0.046046 -0.000641 0.070029 0.036952 -0.055705 0.034274 1Cr 2dxz 0.077853 0.030661 0.022790 0.022726 -0.040098 0.043915 1Cr 2dyz 0.000062 -0.060800 0.119340 0.026143 -0.026849 -0.041153 1Cr 2dx2y2 0.033450 -0.044509 -0.017640 -0.036692 0.085044 -0.050997 1Cr 2dxy -0.007094 -0.052757 0.047971 -0.032231 0.002393 -0.038994 1Cr 3dz2 0.186586 0.011732 -0.029810 -0.236695 0.337317 -0.120054 1Cr 3dxz -0.259136 -0.162468 -0.047290 -0.098360 0.274951 -0.048816 1Cr 3dyz -0.058699 0.300416 -0.043737 -0.083404 0.219889 -0.106447 1Cr 3dx2y2 -0.122956 0.230006 0.112502 0.307547 -0.443434 0.171942 1Cr 3dxy 0.006408 0.209418 -0.035288 0.096410 -0.165599 0.066990 1Cr 4pz -0.796117 -0.119504 -0.151914 -0.196520 0.279862 0.034996 1Cr 4px -0.231638 0.238289 0.037403 0.334445 -0.667278 0.105559 1Cr 4py 0.091766 0.086718 -0.253210 0.164781 0.123639 -0.038622 1Cr 4dz2 0.027000 -0.032011 -0.045852 -0.023456 0.034217 -0.011797 1Cr 4dxz -0.038449 -0.018356 -0.014417 0.008081 0.031959 -0.005738 1Cr 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-0.150853 0.023051 -0.032359 -0.226230 2C 1px -0.007733 0.004300 0.061441 -0.015505 0.021945 0.039998 2C 1py -0.051938 0.008057 -0.000548 -0.000206 0.004689 0.115736 2C 2pz 0.338626 -0.050286 -0.384968 -0.142057 -0.153978 -1.379215 2C 2px -0.285215 -0.078025 0.424447 0.043121 -0.115931 0.305940 2C 2py -0.270977 0.022875 0.358834 -0.128784 -0.132168 0.817268 2C 3pz -0.010624 -0.049349 -0.149811 0.129796 -0.122169 -0.333380 2C 3px -0.037364 -0.017572 0.087314 0.008360 -0.049444 0.024559 2C 3py 0.015882 -0.036234 -0.037443 0.054319 -0.091905 -0.273539 2C 1dz2 -0.030466 -0.000273 0.015290 -0.009925 -0.002988 0.009549 2C 1dxz 0.024717 -0.016217 -0.195180 0.030100 -0.053988 -0.163838 2C 1dyz -0.046430 -0.006544 -0.045905 0.002248 -0.032989 -0.011214 2C 1dx2y2 -0.085569 0.050985 0.250624 -0.043660 0.065594 0.502100 2C 1dxy 0.026916 -0.001702 0.023322 -0.004408 0.005942 -0.070206 2C 2dz2 0.061411 0.036154 0.093528 -0.076235 0.067605 0.002899 2C 2dxz -0.048734 -0.060100 -0.312945 0.093622 -0.179753 -0.331010 2C 2dyz -0.052209 -0.016184 0.007656 -0.043252 -0.086480 0.084198 2C 2dx2y2 -0.169114 0.068689 0.408924 -0.029206 0.100024 0.915558 2C 2dxy -0.079335 -0.056386 0.021567 0.046388 -0.087854 -0.102787 2C 1f0 -0.047605 0.050315 0.209591 -0.048743 0.076562 0.348376 2C 1f+1 -0.004018 0.039269 0.253820 -0.041808 0.065426 0.305208 2C 1f-1 0.019459 0.003489 0.043052 -0.020640 0.001017 -0.072058 2C 1f+2 -0.015556 -0.068598 -0.396884 0.098336 -0.109708 -0.322860 2C 1f-2 -0.002922 0.004819 0.020511 0.003839 -0.020959 0.002333 2C 1f+3 -0.029579 -0.000966 -0.045850 0.014335 -0.032288 0.043145 2C 1f-3 -0.044739 -0.030861 -0.134094 0.027623 -0.044615 -0.025356 3C 1s -0.002975 0.002662 0.005611 0.008567 0.003587 -0.007116 3C 2s -0.005069 0.004238 0.010334 0.015613 0.007299 -0.011980 3C 3s -0.035946 0.012954 -0.051346 -0.124578 -0.146218 -0.051051 3C 4s 0.471031 -0.236397 -0.310189 -0.249412 0.358832 1.056779 3C 5s -0.189488 0.227044 -0.273697 1.201451 0.545854 -0.198423 3C 1pz -0.023686 0.013439 0.013230 0.013584 0.002387 -0.031419 3C 1px -0.012035 -0.004191 -0.024833 -0.034820 -0.015140 0.020208 3C 1py -0.002539 -0.002282 0.002666 0.025257 0.024020 0.007436 3C 2pz 0.038450 -0.114357 0.087417 0.130319 0.317601 0.215191 3C 2px -0.210003 0.261708 -0.035969 0.060387 0.051524 0.223043 3C 2py -0.288436 0.120297 0.009548 0.024167 -0.287437 -0.384913 3C 3pz 0.064509 -0.047328 -0.121674 0.110507 0.047285 0.043797 3C 3px -0.034805 0.097688 -0.027228 0.095611 0.044700 0.023799 3C 3py -0.029212 0.018805 0.086943 -0.136820 -0.082649 -0.063717 3C 1dz2 -0.008090 0.005931 0.012637 0.003145 0.002257 -0.005637 3C 1dxz 0.051969 -0.012629 -0.001759 -0.025523 -0.008584 0.018901 3C 1dyz 0.002267 0.001871 0.045717 0.051718 0.012351 -0.058864 3C 1dx2y2 0.020799 -0.003891 -0.004584 -0.020869 -0.025233 0.012414 3C 1dxy 0.023171 -0.006681 -0.024990 -0.052570 -0.040369 0.028418 3C 2dz2 0.040413 -0.087115 0.000700 -0.021733 0.011894 0.009610 3C 2dxz 0.070791 0.043282 -0.022308 -0.073185 -0.044707 0.102875 3C 2dyz -0.069300 0.055578 -0.018336 -0.026486 -0.130653 -0.127095 3C 2dx2y2 -0.078599 0.120063 -0.026047 -0.019125 -0.122529 -0.025868 3C 2dxy 0.133325 -0.116238 -0.034950 -0.095341 -0.060347 -0.014715 3C 1f0 0.039931 -0.028350 -0.019874 -0.045933 -0.030354 0.023729 3C 1f+1 0.013078 -0.005132 0.009844 0.007350 0.011015 0.005805 3C 1f-1 -0.021344 0.007890 0.006588 0.043642 0.017752 -0.038834 3C 1f+2 -0.023470 0.030858 0.022136 0.028452 -0.008602 -0.040201 3C 1f-2 -0.041116 0.022097 0.042058 0.043981 0.018038 -0.074704 3C 1f+3 0.010312 -0.000157 -0.018080 -0.007845 0.003516 0.015280 3C 1f-3 0.020389 0.018750 -0.001697 -0.024643 -0.039521 0.016768 4C 1s -0.000732 0.000462 0.002985 -0.000717 0.000456 0.001837 4C 2s -0.001106 0.001306 0.006798 -0.001193 0.001967 0.006469 4C 3s -0.015177 -0.006060 0.212995 -0.024120 -0.072065 0.078093 4C 4s 0.076038 0.001058 -1.041968 0.082708 0.343490 -0.340085 4C 5s -0.043962 0.371362 1.975155 -0.509828 0.659903 1.255776 4C 1pz -0.003153 -0.001721 -0.006437 0.017902 0.002094 0.036277 4C 1px -0.006214 -0.004025 0.013701 0.007585 -0.008824 0.017183 4C 1py -0.010940 -0.003892 -0.003232 0.021168 -0.003579 0.038087 4C 2pz 0.320763 0.357186 0.375872 -0.455209 0.221223 -0.255464 4C 2px -0.563475 -0.873798 -0.166625 0.294645 -0.545686 0.084069 4C 2py -0.031492 -0.136138 0.194003 -0.156455 -0.062844 -0.071042 4C 3pz -0.109164 -0.132128 0.059726 0.308369 -0.420011 -1.291870 4C 3px 0.085602 0.113199 0.079882 -0.088620 0.167494 -0.131360 4C 3py -0.026891 -0.005514 0.163651 0.153347 -0.119700 -0.748886 4C 1dz2 -0.002845 0.019164 0.001153 -0.007709 -0.001555 0.048127 4C 1dxz -0.007770 -0.036806 -0.006301 0.002208 -0.011112 -0.000630 4C 1dyz 0.007540 -0.013918 -0.075713 0.012611 -0.007276 -0.032003 4C 1dx2y2 -0.001574 0.006053 0.006125 -0.015611 0.004934 0.032231 4C 1dxy 0.001173 -0.027667 -0.034420 0.002281 0.000504 0.007957 4C 2dz2 0.190105 0.224656 0.001246 -0.034968 0.272130 0.092304 4C 2dxz -0.419516 -0.401634 -0.118520 0.328805 -0.422020 0.167960 4C 2dyz -0.035131 -0.027320 -0.160658 0.109606 -0.007179 -0.016641 4C 2dx2y2 0.062539 0.020706 0.005294 -0.056888 0.069274 -0.234146 4C 2dxy -0.264941 -0.270796 -0.122662 0.187824 -0.268995 -0.018245 4C 1f0 0.001330 -0.016625 -0.025291 0.005597 -0.046309 -0.062812 4C 1f+1 -0.013714 -0.015675 0.016323 -0.004654 -0.014903 0.047520 4C 1f-1 0.013093 0.039588 0.088952 -0.040285 0.013061 -0.028690 4C 1f+2 0.023953 0.037323 -0.051081 -0.006564 0.026030 -0.036438 4C 1f-2 -0.031534 -0.031349 0.014456 -0.006636 -0.005147 -0.045339 4C 1f+3 0.005362 0.049831 0.044667 -0.040865 0.044096 -0.002586 4C 1f-3 0.028789 0.052023 0.032110 -0.011859 0.025622 0.024219 5C 1s -0.000126 0.000468 -0.001346 -0.000979 -0.000608 -0.000021 5C 2s -0.000508 0.000845 -0.002357 -0.002220 -0.002462 -0.001911 5C 3s 0.012671 0.027506 0.008018 0.210891 0.233517 0.174421 5C 4s -0.045346 -0.135456 -0.031501 -1.036192 -1.097103 -0.832302 5C 5s 0.158437 -0.171849 -0.594967 -0.734935 -0.445496 0.332234 5C 1pz -0.005037 0.001913 0.009271 0.018283 0.003632 -0.014312 5C 1px -0.008634 0.015638 -0.000406 0.015886 -0.007842 -0.008148 5C 1py 0.009379 -0.002289 -0.009174 -0.038602 -0.004671 0.032434 5C 2pz 0.318735 -0.469320 -0.046697 -0.187898 0.025235 0.287899 5C 2px -0.414377 1.006439 -0.006138 -0.225718 0.192188 0.127514 5C 2py -0.302504 0.344085 0.047158 0.323188 -0.041264 -0.407126 5C 3pz 0.049996 0.078334 -0.488525 0.238125 0.101631 0.264278 5C 3px 0.158683 -0.293013 -0.330005 0.062150 0.120615 0.152871 5C 3py -0.095452 -0.018465 0.719394 -0.328167 -0.092168 -0.339503 5C 1dz2 0.014244 -0.007611 -0.016452 -0.000134 -0.007487 0.023962 5C 1dxz -0.004407 0.023425 -0.007226 0.007208 0.018100 -0.001120 5C 1dyz 0.003100 0.007461 -0.035391 -0.005834 0.009819 0.017711 5C 1dx2y2 0.010171 0.008567 -0.001871 -0.049576 -0.010418 0.009286 5C 1dxy 0.005413 -0.023325 -0.016555 -0.008151 -0.027769 0.010621 5C 2dz2 0.125935 -0.240850 0.052674 0.063189 0.050705 0.010370 5C 2dxz -0.268934 0.411548 0.047306 0.138426 -0.029435 -0.126965 5C 2dyz -0.122878 0.303779 0.032952 0.068964 0.147857 0.179408 5C 2dx2y2 -0.134962 0.317267 -0.055584 -0.177912 -0.113217 0.140237 5C 2dxy 0.337463 -0.597261 -0.002225 -0.067127 0.112126 0.139614 5C 1f0 -0.037564 0.052010 0.035704 0.071294 0.041621 -0.063289 5C 1f+1 0.021160 -0.029754 0.007403 0.055638 0.045320 -0.014170 5C 1f-1 -0.002263 0.026758 0.022887 -0.009069 -0.002782 -0.009650 5C 1f+2 -0.015055 -0.016565 0.035973 0.037899 0.012415 -0.053451 5C 1f-2 0.030213 -0.077195 0.017137 -0.011304 -0.054487 -0.028579 5C 1f+3 0.002339 -0.042606 -0.008373 0.024273 0.033589 0.028865 5C 1f-3 -0.016058 -0.009938 -0.017210 -0.064222 -0.026167 -0.000240 6C 1s -0.000128 -0.000588 -0.001298 0.000973 0.000623 -0.000022 6C 2s -0.000500 -0.001056 -0.002262 0.002209 0.002489 -0.001907 6C 3s 0.011446 -0.026622 0.009619 -0.210921 -0.233733 0.173713 6C 4s -0.039749 0.131831 -0.039911 1.036372 1.097982 -0.828670 6C 5s 0.159049 0.118651 -0.607814 0.730895 0.451677 0.333021 6C 1pz 0.004953 0.001096 -0.009456 0.018214 0.003710 0.014289 6C 1px 0.008534 0.015584 -0.001121 0.015909 -0.007890 0.008106 6C 1py -0.009204 -0.001478 0.009453 -0.038532 -0.004732 -0.032355 6C 2pz -0.317960 -0.464364 0.088355 -0.187185 0.025483 -0.287616 6C 2px 0.418761 1.005406 -0.078750 -0.226574 0.192177 -0.127612 6C 2py 0.300784 0.339327 -0.078649 0.322555 -0.041657 0.406508 6C 3pz -0.050002 0.121890 0.479128 0.240830 0.096676 -0.264912 6C 3px -0.158939 -0.262543 0.355633 0.064139 0.117429 -0.153299 6C 3py 0.096287 -0.082904 -0.713926 -0.332196 -0.084849 0.340548 6C 1dz2 0.014290 0.006094 -0.016911 0.000066 0.007601 0.024046 6C 1dxz -0.004534 -0.023986 -0.005285 -0.007243 -0.017992 -0.001300 6C 1dyz 0.002999 -0.010606 -0.034759 0.005622 -0.009455 0.017666 6C 1dx2y2 0.010066 -0.008717 -0.001327 0.049577 0.010399 0.009293 6C 1dxy 0.005581 0.021867 -0.018231 0.007988 0.028001 0.010546 6C 2dz2 0.126508 0.245115 0.031135 -0.063038 -0.051406 0.009823 6C 2dxz -0.268845 -0.406525 0.084245 -0.137850 0.029437 -0.126749 6C 2dyz -0.124816 -0.300159 0.058886 -0.068636 -0.148252 0.178981 6C 2dx2y2 -0.135606 -0.321545 -0.027255 0.177723 0.113857 0.140382 6C 2dxy 0.337447 0.595861 -0.056089 0.066674 -0.112700 0.139220 6C 1f0 0.037663 0.048642 -0.040088 0.071080 0.041864 0.063343 6C 1f+1 -0.021049 -0.030294 -0.004689 0.055563 0.045481 0.014134 6C 1f-1 0.002166 0.024766 -0.025040 -0.009314 -0.002476 0.009649 6C 1f+2 0.014935 -0.019643 -0.034395 0.037643 0.012769 0.053316 6C 1f-2 -0.030780 -0.078636 -0.010763 -0.011330 -0.054342 0.028562 6C 1f+3 -0.002219 -0.041870 0.012193 0.024448 0.033390 -0.028514 6C 1f-3 0.016091 -0.008358 0.018185 -0.064066 -0.026435 0.000171 7C 1s -0.000748 -0.000194 0.003017 0.000736 -0.000489 0.001809 7C 2s -0.001155 -0.000698 0.006889 0.001240 -0.002050 0.006398 7C 3s -0.014066 0.025189 0.212062 0.025290 0.069752 0.075513 7C 4s 0.070756 -0.094579 -1.040140 -0.088576 -0.332097 -0.328097 7C 5s -0.055929 -0.194985 1.994779 0.522863 -0.684206 1.248065 7C 1pz 0.003095 -0.001136 0.006501 0.017928 0.002040 -0.035730 7C 1px 0.006198 -0.005245 -0.013522 0.007511 -0.008690 -0.017077 7C 1py 0.010846 -0.003627 0.003381 0.021209 -0.003653 -0.037504 7C 2pz -0.317269 0.324327 -0.400472 -0.459015 0.228022 0.250377 7C 2px 0.558012 -0.860539 0.233551 0.299694 -0.553293 -0.083936 7C 2py 0.031697 -0.153606 -0.181655 -0.156982 -0.061339 0.068373 7C 3pz 0.102759 -0.137626 -0.052008 0.308443 -0.421196 1.285551 7C 3px -0.084711 0.106448 -0.086056 -0.089723 0.169145 0.131844 7C 3py 0.024156 -0.020050 -0.163210 0.152272 -0.118499 0.746107 7C 1dz2 -0.002859 -0.019011 0.002782 0.007738 0.001508 0.047257 7C 1dxz -0.007506 0.036141 -0.009464 -0.002285 0.011268 -0.000918 7C 1dyz 0.007808 0.007116 -0.076633 -0.013079 0.008132 -0.031548 7C 1dx2y2 -0.001806 -0.005519 0.006576 0.015661 -0.005040 0.032155 7C 1dxy 0.001235 0.024570 -0.036750 -0.002557 -0.000047 0.007996 7C 2dz2 0.187942 -0.225474 0.017238 0.036444 -0.274192 0.090836 7C 2dxz -0.415728 0.392740 -0.145290 -0.332054 0.427096 0.165983 7C 2dyz -0.035012 0.012988 -0.161704 -0.110612 0.009198 -0.016143 7C 2dx2y2 0.061641 -0.020378 0.006031 0.057042 -0.069566 -0.229909 7C 2dxy -0.262787 0.260911 -0.140982 -0.190260 0.272909 -0.017252 7C 1f0 -0.001903 -0.014279 0.026262 0.005730 -0.046597 0.062212 7C 1f+1 0.013444 -0.017201 -0.014942 -0.004667 -0.014827 -0.046317 7C 1f-1 -0.012736 0.031570 -0.091771 -0.040879 0.014151 0.028437 7C 1f+2 -0.023677 0.041856 0.048040 -0.006362 0.025626 0.035754 7C 1f-2 0.031522 -0.032744 -0.011717 -0.006512 -0.005300 0.044641 7C 1f+3 -0.004737 0.045872 -0.048186 -0.041275 0.044779 0.002476 7C 1f-3 -0.028628 0.049267 -0.036111 -0.012311 0.026347 -0.023685 8C 1s -0.002967 -0.002165 0.005840 -0.008524 -0.003640 -0.007133 8C 2s -0.005062 -0.003325 0.010694 -0.015534 -0.007398 -0.012019 8C 3s -0.035211 -0.017448 -0.049574 0.124212 0.146960 -0.050513 8C 4s 0.466292 0.208927 -0.333718 0.246948 -0.357381 1.056739 8C 5s -0.188167 -0.251831 -0.251252 -1.202227 -0.542452 -0.198391 8C 1pz 0.023693 0.012278 -0.014450 0.013480 0.002459 0.031513 8C 1px 0.012092 -0.001974 0.025227 -0.034614 -0.015433 -0.020458 8C 1py 0.002663 -0.002521 -0.002340 0.025263 0.024067 -0.007615 8C 2pz -0.036274 -0.121852 -0.075228 0.130003 0.318770 -0.214103 8C 2px 0.211415 0.264235 0.012612 0.060782 0.050865 -0.223670 8C 2py 0.285887 0.119151 -0.022171 0.024259 -0.288426 0.383144 8C 3pz -0.064827 -0.036288 0.125269 0.111150 0.046197 -0.043980 8C 3px 0.035008 0.099993 0.018263 0.095606 0.044428 -0.023670 8C 3py 0.029211 0.010970 -0.088267 -0.137301 -0.081840 0.064061 8C 1dz2 -0.008093 -0.004825 0.013119 -0.003047 -0.002380 -0.005700 8C 1dxz 0.052043 0.012498 -0.002824 0.025562 0.008501 0.018423 8C 1dyz 0.002456 0.002185 0.045874 -0.051379 -0.012842 -0.058939 8C 1dx2y2 0.020963 0.003530 -0.004808 0.020841 0.025235 0.012464 8C 1dxy 0.023341 0.004504 -0.025456 0.052399 0.040596 0.028535 8C 2dz2 0.040554 0.087021 -0.007289 0.021649 -0.011921 0.009364 8C 2dxz 0.070759 -0.045157 -0.018072 0.073213 0.044679 0.102116 8C 2dyz -0.068380 -0.057114 -0.012378 0.026434 0.131134 -0.126838 8C 2dx2y2 -0.077852 -0.122036 -0.014370 0.018996 0.123055 -0.025696 8C 2dxy 0.134038 0.112871 -0.045307 0.095191 0.060429 -0.014570 8C 1f0 -0.040160 -0.026624 0.022328 -0.045771 -0.030530 -0.023663 8C 1f+1 -0.013068 -0.005912 -0.009252 0.007232 0.011236 -0.005980 8C 1f-1 0.021402 0.007275 -0.007295 0.043623 0.017769 0.038584 8C 1f+2 0.023314 0.028852 -0.025018 0.028265 -0.008414 0.040207 8C 1f-2 0.041040 0.018401 -0.043896 0.043659 0.018353 0.074918 8C 1f+3 -0.010226 0.001308 0.018067 -0.007659 0.003268 -0.015086 8C 1f-3 -0.020610 0.018802 -0.000301 -0.024678 -0.039502 -0.016458 9C 1s -0.001916 0.003033 -0.032178 -0.008429 0.010149 -0.022003 9C 2s -0.004268 0.005127 -0.057886 -0.014811 0.018681 -0.039986 9C 3s 0.016217 -0.005359 -0.031140 -0.025697 -0.052939 -0.009407 9C 4s 0.259865 -0.217236 3.214323 0.967016 -0.711854 1.974238 9C 5s -0.176791 0.508423 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0.036103 0.009612 0.014474 3C 1f+1 -0.016432 0.009617 0.003707 -0.035536 -0.038098 0.011996 3C 1f-1 -0.023910 -0.001465 0.010654 -0.014543 -0.034565 -0.010772 3C 1f+2 0.000175 -0.032908 0.011003 0.000188 -0.004367 -0.031894 3C 1f-2 0.017782 -0.077380 0.004999 0.012546 0.060262 -0.060531 3C 1f+3 0.017878 0.004486 -0.000774 0.044446 0.029671 0.000164 3C 1f-3 0.030208 -0.017943 0.000282 0.040544 0.043219 -0.013048 4C 1s 0.002490 -0.001158 0.000221 -0.001435 -0.000513 -0.003792 4C 2s 0.006212 -0.002567 -0.002960 -0.006367 -0.000954 -0.011226 4C 3s 0.236405 0.133568 -0.211667 -0.331353 -0.018449 0.022022 4C 4s -1.098667 -0.564185 1.005232 1.552673 0.048515 -0.055750 4C 5s 0.685055 0.800945 -1.566178 -1.846761 -0.432080 -0.902755 4C 1pz 0.048746 -0.035522 0.000378 -0.006446 0.008120 -0.043045 4C 1px 0.010396 -0.010186 -0.033499 -0.034558 -0.001251 -0.016878 4C 1py 0.050752 -0.027649 -0.004636 -0.016943 0.003574 -0.039688 4C 2pz -0.446054 0.681352 -0.443873 -0.507469 -0.119713 0.476834 4C 2px 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0.000056 0.000624 0Cr 2s -0.000415 0.000646 0.001124 0.000699 0.000637 -0.000151 0Cr 3s -0.003254 0.001046 0.004243 0.005441 0.001878 0.008957 0Cr 4s 0.006183 -0.009755 -0.017614 -0.010937 -0.011805 0.001058 0Cr 5s -0.018203 0.090241 0.113756 0.034636 0.097560 -0.125544 0Cr 6s 0.015922 0.006606 -0.014624 -0.023682 -0.034285 0.043523 0Cr 1pz -0.000773 -0.000392 -0.001148 0.001874 -0.002474 0.001700 0Cr 1px -0.000214 -0.000178 -0.000105 0.000927 -0.000366 -0.000316 0Cr 1py -0.000204 -0.000206 0.000138 0.000743 0.002622 -0.002384 0Cr 2pz 0.003461 0.001489 0.006038 -0.008810 0.011536 -0.007715 0Cr 2px 0.001192 0.001070 0.000799 -0.004615 0.001342 0.002068 0Cr 2py 0.000246 -0.000197 -0.000873 -0.003159 -0.011809 0.010658 0Cr 3pz -0.006080 -0.001742 -0.021436 0.024555 -0.033413 0.020120 0Cr 3px -0.005258 -0.004962 -0.003569 0.015395 0.001899 -0.011207 0Cr 3py 0.008091 0.010377 0.004123 0.003444 0.027697 -0.025938 0Cr 1dz2 -0.001298 -0.002837 0.001608 -0.002587 0.004555 0.001893 0Cr 1dxz 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0.023590 0.005700 1Cr 4py 0.086095 -0.046151 -0.015470 -0.053746 0.104573 0.120713 1Cr 4dz2 -0.003066 0.005009 -0.022725 -0.040437 0.031170 0.063315 1Cr 4dxz 0.010675 0.010962 0.018841 -0.018298 0.019838 0.045845 1Cr 4dyz -0.021723 0.001258 0.017796 0.017887 0.069949 0.117854 1Cr 4dx2y2 -0.009197 -0.019155 0.030842 -0.030046 0.013515 -0.017711 1Cr 4dxy -0.010453 -0.033905 0.009179 -0.010371 -0.017206 -0.023808 1Cr 1f0 0.001838 -0.000163 0.003860 0.000848 -0.002577 -0.001753 1Cr 1f+1 0.000019 -0.000982 0.005901 -0.002135 -0.001945 0.000441 1Cr 1f-1 0.004975 -0.000193 -0.001338 -0.005962 -0.002094 -0.003210 1Cr 1f+2 -0.001567 0.002507 0.000900 0.002257 -0.002030 0.000578 1Cr 1f-2 -0.000795 -0.001417 -0.002552 0.000955 -0.000779 0.003892 1Cr 1f+3 -0.000344 0.003411 0.001823 0.002532 -0.001264 0.000370 1Cr 1f-3 0.001968 -0.006502 -0.000750 -0.000346 -0.000756 -0.004147 2C 1s 0.003993 0.003726 0.004840 -0.004037 -0.000777 0.000484 2C 2s 0.007558 0.006879 0.008884 -0.007421 -0.000618 0.001394 2C 3s -0.044935 -0.048756 0.008451 0.011466 -0.057431 -0.029499 2C 4s -0.237451 -0.182227 -0.638326 0.434364 0.392163 0.043667 2C 5s 0.676872 0.802987 0.282684 -0.579262 0.194200 -0.200568 2C 1pz -0.034837 -0.030296 -0.032042 0.026496 -0.002990 -0.012592 2C 1px -0.024851 -0.022169 -0.026324 0.024678 -0.002525 0.011207 2C 1py 0.068402 0.061785 0.075520 -0.066202 0.002729 0.012371 2C 2pz -0.141384 -0.083072 -0.391683 0.230531 0.282387 -0.006965 2C 2px -0.106722 -0.093840 -0.166812 0.122477 0.022711 0.009512 2C 2py 0.262086 0.294272 0.165666 -0.205176 0.145579 0.071556 2C 3pz 0.105861 0.138636 -0.004047 -0.052850 0.011847 -0.017543 2C 3px -0.023878 -0.015338 -0.011903 0.024143 0.047398 0.019115 2C 3py 0.018461 0.014380 -0.048106 0.005031 0.033305 -0.004268 2C 1dz2 0.044480 0.040030 0.036169 -0.038707 0.011885 0.015662 2C 1dxz 0.072854 0.066440 0.074421 -0.071706 0.010849 -0.016342 2C 1dyz 0.023656 0.028089 0.013759 -0.020578 0.011949 0.006035 2C 1dx2y2 0.142911 0.124389 0.156647 -0.134893 0.000074 0.021729 2C 1dxy -0.045424 -0.041033 -0.052251 0.044248 -0.001382 -0.010716 2C 2dz2 0.033207 0.039295 -0.015316 -0.003134 0.055701 0.038039 2C 2dxz 0.116879 0.109772 0.101307 -0.111107 0.046230 -0.039715 2C 2dyz 0.041776 0.061139 -0.007853 -0.022032 0.059092 0.024099 2C 2dx2y2 0.217059 0.190768 0.266543 -0.216257 -0.038798 0.042666 2C 2dxy -0.070040 -0.062662 -0.085251 0.067885 0.010403 -0.014785 2C 1f0 0.129538 0.111166 0.137617 -0.118959 0.010401 0.035721 2C 1f+1 0.020298 0.015576 0.014914 -0.017059 -0.002021 -0.005533 2C 1f-1 -0.048919 -0.042282 -0.064184 0.052656 0.006801 0.006149 2C 1f+2 0.071681 0.065942 0.084035 -0.075509 -0.011119 -0.002660 2C 1f-2 0.028722 0.025734 0.025794 -0.029614 0.010847 -0.023291 2C 1f+3 0.071324 0.064809 0.077017 -0.070311 0.009574 -0.003133 2C 1f-3 0.024616 0.024913 0.031476 -0.027169 -0.001289 0.006583 3C 1s 0.004788 0.004808 -0.003592 0.003951 -0.001286 0.003481 3C 2s 0.009056 0.009298 -0.006903 0.007535 -0.003007 0.006504 3C 3s -0.029794 -0.027694 0.083445 -0.048425 0.073278 -0.011089 3C 4s -0.538214 -0.565359 0.048097 -0.284461 -0.185768 -0.487953 3C 5s 0.430677 0.315432 -0.806108 0.456202 -0.539711 0.874112 3C 1pz 0.056046 0.054630 -0.044373 0.042873 -0.015546 0.031311 3C 1px -0.005036 -0.005487 0.003066 -0.002564 0.007553 -0.017018 3C 1py -0.012106 -0.010921 0.002932 -0.003425 0.009295 -0.020317 3C 2pz 0.178081 0.159606 -0.337474 0.206161 -0.288583 0.112255 3C 2px -0.066340 -0.064742 -0.059386 0.003967 -0.002712 -0.175232 3C 2py 0.042512 0.093463 0.152677 -0.008815 0.270387 0.001521 3C 3pz -0.012353 -0.022483 -0.078079 0.037736 -0.015359 0.025215 3C 3px -0.003954 -0.024159 -0.013356 0.000599 -0.061543 0.034439 3C 3py 0.057987 0.049427 0.070815 0.007739 0.029944 -0.054308 3C 1dz2 -0.022438 -0.024188 0.020616 -0.024806 -0.005822 0.008978 3C 1dxz -0.043264 -0.046318 0.036653 -0.045842 -0.016843 0.021130 3C 1dyz 0.024629 0.028567 -0.006967 0.017995 0.009037 0.013397 3C 1dx2y2 -0.080284 -0.078441 0.076212 -0.072268 0.026546 -0.027498 3C 1dxy -0.100052 -0.101411 0.097872 -0.089390 0.038063 -0.050385 3C 2dz2 -0.023663 -0.022072 0.012935 -0.018485 -0.024394 0.023242 3C 2dxz -0.095752 -0.104278 0.061241 -0.086417 -0.046742 0.006675 3C 2dyz 0.057924 0.068693 0.014242 0.026936 0.051755 0.056330 3C 2dx2y2 -0.107585 -0.100424 0.136244 -0.103908 0.081512 -0.056828 3C 2dxy -0.151454 -0.149390 0.177553 -0.148898 0.076233 -0.050780 3C 1f0 -0.108231 -0.108932 0.103258 -0.099401 0.029951 -0.037816 3C 1f+1 -0.013546 -0.015091 0.008846 -0.013002 -0.004378 0.001527 3C 1f-1 0.072895 0.076630 -0.061626 0.069228 0.011077 0.001276 3C 1f+2 0.018569 0.020362 -0.007888 0.010359 0.000629 0.023278 3C 1f-2 0.070938 0.066515 -0.048778 0.053974 -0.025100 0.051517 3C 1f+3 -0.020314 -0.019186 0.015666 -0.017082 0.000922 -0.007242 3C 1f-3 -0.042621 -0.041891 0.042805 -0.043814 0.002869 0.007307 4C 1s -0.000292 -0.000936 0.001314 -0.000317 -0.002247 -0.000222 4C 2s -0.000956 -0.002458 0.002869 -0.000512 -0.004166 -0.000250 4C 3s 0.013351 0.057890 -0.092953 0.034214 0.054520 0.009525 4C 4s -0.023348 -0.175777 0.340416 -0.150549 -0.097979 -0.044049 4C 5s -0.153545 -0.356781 -0.027807 0.201607 0.042214 0.092426 4C 1pz -0.002134 -0.000022 0.003138 -0.002366 -0.013378 0.002552 4C 1px -0.002720 0.000614 -0.003124 -0.001090 0.001194 -0.005914 4C 1py 0.014893 0.015523 0.014449 -0.009961 -0.007964 -0.000125 4C 2pz -0.137196 -0.087252 -0.347683 0.210173 0.341010 0.121065 4C 2px -0.024233 -0.063363 -0.013180 0.054170 -0.040821 -0.294136 4C 2py 0.101257 0.083290 0.002266 -0.059799 0.194685 -0.039455 4C 3pz 0.310702 0.259093 -0.063233 -0.118006 0.292619 -0.070526 4C 3px 0.070950 0.058963 -0.008660 -0.035115 0.016267 0.169388 4C 3py 0.093050 0.123585 -0.092606 0.030373 0.164778 0.065940 4C 1dz2 -0.050889 -0.034241 -0.050815 0.044878 0.000227 0.006439 4C 1dxz -0.017054 -0.010013 -0.016157 0.016011 -0.012296 -0.014898 4C 1dyz 0.047893 0.043410 0.042700 -0.043112 0.009072 0.000450 4C 1dx2y2 -0.042154 -0.036970 -0.031742 0.032798 0.003246 -0.000425 4C 1dxy -0.017835 -0.015264 -0.013129 0.013109 0.009693 -0.010213 4C 2dz2 0.011319 -0.012901 0.054507 -0.019252 -0.088691 0.105601 4C 2dxz 0.058412 0.028305 0.093632 -0.065034 -0.091335 -0.170995 4C 2dyz -0.028915 -0.047407 0.081910 -0.021392 -0.111180 -0.015089 4C 2dx2y2 -0.002950 -0.027218 -0.067242 0.033888 0.102006 -0.004491 4C 2dxy 0.046789 0.015961 0.062723 -0.049639 -0.023355 -0.129605 4C 1f0 -0.155439 -0.130735 -0.173853 0.147325 -0.000917 -0.030250 4C 1f+1 -0.088803 -0.069865 -0.104161 0.088070 -0.016407 0.001601 4C 1f-1 -0.015765 -0.002027 -0.052151 0.020900 0.023437 -0.001214 4C 1f+2 -0.120624 -0.113421 -0.116534 0.109630 -0.010157 -0.001053 4C 1f-2 -0.049742 -0.045320 -0.060601 0.056807 0.006679 0.024065 4C 1f+3 0.027676 0.027383 0.026936 -0.028966 0.016887 0.007871 4C 1f-3 0.049559 0.047946 0.045473 -0.048007 0.005471 0.009581 5C 1s 0.000437 0.000895 0.001285 0.000420 0.003071 0.000118 5C 2s 0.000386 0.001414 0.003638 -0.000002 0.006158 0.000094 5C 3s -0.033472 -0.058237 -0.087075 0.009804 -0.104665 -0.032155 5C 4s 0.118482 0.180431 0.298895 -0.074013 0.360319 0.111108 5C 5s -0.195520 0.017274 0.314278 -0.144410 0.120587 -0.308185 5C 1pz 0.006832 0.005128 -0.001997 -0.000408 0.005437 0.001192 5C 1px -0.007589 -0.007510 0.009242 -0.007915 0.008748 -0.000296 5C 1py 0.011191 0.011720 -0.010211 0.007684 -0.006876 -0.000177 5C 2pz 0.106148 0.086685 -0.235490 0.156582 -0.153304 -0.113344 5C 2px 0.012874 0.035317 -0.100581 0.035236 -0.217292 0.194096 5C 2py 0.116635 0.144607 0.068081 0.076187 0.209411 0.108248 5C 3pz -0.147593 -0.102513 -0.158217 -0.030269 -0.218404 0.186389 5C 3px -0.059972 -0.007202 -0.148081 0.016457 -0.055162 0.055466 5C 3py 0.040551 0.031540 0.281492 -0.120017 0.290113 -0.220479 5C 1dz2 0.067202 0.063858 -0.057522 0.064889 0.012558 -0.012552 5C 1dxz 0.013525 0.010936 -0.013465 0.014419 0.006403 -0.000391 5C 1dyz -0.016331 -0.010164 0.013517 -0.011598 0.003931 0.015613 5C 1dx2y2 0.051367 0.051328 -0.032373 0.038644 -0.018953 0.027507 5C 1dxy 0.000916 0.003619 0.002988 0.001300 0.003757 -0.010886 5C 2dz2 -0.046218 -0.040947 0.025530 -0.025547 0.016576 -0.027759 5C 2dxz -0.000048 0.026344 0.047090 -0.002684 0.072720 0.043639 5C 2dyz -0.017670 -0.041140 -0.075278 0.014087 -0.093499 -0.028180 5C 2dx2y2 -0.030009 -0.001724 -0.047718 0.003249 -0.086757 0.014971 5C 2dxy 0.002121 -0.024342 -0.070576 0.017256 -0.075593 -0.057633 5C 1f0 0.055130 0.060790 -0.033639 0.051525 0.006614 0.016945 5C 1f+1 0.088647 0.089093 -0.086118 0.085588 0.012803 -0.006307 5C 1f-1 -0.160528 -0.170941 0.157117 -0.160052 0.002053 0.001941 5C 1f+2 0.056023 0.062956 -0.032159 0.054105 0.021401 -0.006308 5C 1f-2 -0.064089 -0.055067 0.084103 -0.062757 0.058181 -0.042521 5C 1f+3 -0.054271 -0.061881 0.032706 -0.046875 0.001460 -0.015446 5C 1f-3 0.066810 0.072199 -0.055423 0.063159 -0.006774 -0.001140 6C 1s 0.000407 -0.000907 -0.001299 0.000376 0.003069 -0.000165 6C 2s 0.000322 -0.001421 -0.003638 -0.000117 0.006157 -0.000189 6C 3s -0.031417 0.058786 0.087066 0.012749 -0.104169 0.033811 6C 4s 0.111820 -0.182034 -0.297790 -0.083909 0.358590 -0.116870 6C 5s -0.199083 -0.012016 -0.308148 -0.153164 0.125539 0.306512 6C 1pz -0.006747 0.005262 -0.001940 0.000399 -0.005420 0.001270 6C 1px 0.007534 -0.007736 0.008944 0.008100 -0.008750 -0.000152 6C 1py -0.011057 0.012014 -0.009879 -0.007861 0.006877 -0.000278 6C 2pz -0.106756 0.090247 -0.229903 -0.162328 0.151588 -0.115673 6C 2px -0.013138 0.035897 -0.099336 -0.037676 0.220277 0.190721 6C 2py -0.112976 0.147552 0.071290 -0.072937 -0.207737 0.111474 6C 3pz 0.143811 -0.105683 -0.160466 0.024938 0.221377 0.183022 6C 3px 0.058261 -0.008225 -0.148177 -0.020627 0.056012 0.054545 6C 3py -0.036982 0.031220 0.278394 0.128069 -0.293641 -0.216027 6C 1dz2 0.066480 -0.065780 0.055012 0.065889 0.012737 0.012349 6C 1dxz 0.013443 -0.011341 0.012927 0.014695 0.006406 0.000297 6C 1dyz -0.016261 0.010599 -0.013022 -0.011883 0.003693 -0.015666 6C 1dx2y2 0.050625 -0.052692 0.030748 0.039071 -0.019379 -0.027219 6C 1dxy 0.000813 -0.003652 -0.003032 0.001189 0.003929 0.010827 6C 2dz2 -0.045641 0.042095 -0.024324 -0.025874 0.017043 0.027606 6C 2dxz -0.001059 -0.026296 -0.046982 -0.004236 0.072023 -0.044846 6C 2dyz -0.016058 0.041340 0.074993 0.016529 -0.093093 0.029566 6C 2dx2y2 -0.029472 0.002294 0.047876 0.004587 -0.087034 -0.013760 6C 2dxy 0.003333 0.024113 0.070042 0.019447 -0.074668 0.058920 6C 1f0 -0.054226 0.062346 -0.031636 -0.051891 -0.006353 0.017029 6C 1f+1 -0.087693 0.091627 -0.082795 -0.087154 -0.012874 -0.006069 6C 1f-1 0.158612 -0.175572 0.150955 0.162837 -0.002068 0.001909 6C 1f+2 -0.055069 0.064554 -0.030087 -0.054412 -0.021497 -0.005995 6C 1f-2 0.063789 -0.056919 0.081647 0.064582 -0.058819 -0.041550 6C 1f+3 0.053343 -0.063380 0.030847 0.047212 -0.001704 -0.015424 6C 1f-3 -0.065899 0.074105 -0.052972 -0.064039 0.006755 -0.001268 7C 1s -0.000287 0.000945 -0.001301 -0.000345 -0.002242 0.000257 7C 2s -0.000936 0.002481 -0.002842 -0.000570 -0.004159 0.000315 7C 3s 0.013141 -0.058471 0.091815 0.036286 0.054291 -0.010378 7C 4s -0.023310 0.177660 -0.335823 -0.158448 -0.096999 0.045577 7C 5s -0.146004 0.358019 0.023578 0.205420 0.040669 -0.093111 7C 1pz 0.002167 -0.000086 0.003052 0.002451 0.013412 0.002331 7C 1px 0.002699 0.000549 -0.003180 0.001006 -0.001277 -0.005859 7C 1py -0.014427 0.015729 0.014318 0.010498 0.007959 -0.000240 7C 2pz 0.131804 -0.088077 -0.343060 -0.220533 -0.338935 0.126389 7C 2px 0.022794 -0.063391 -0.011887 -0.055092 0.036239 -0.294827 7C 2py -0.099561 0.084778 0.001615 0.060589 -0.195251 -0.036407 7C 3pz -0.306052 0.264271 -0.063531 0.118519 -0.293728 -0.065889 7C 3px -0.069809 0.060075 -0.008946 0.035402 -0.013718 0.169435 7C 3py -0.091454 0.125714 -0.090894 -0.031841 -0.163781 0.068452 7C 1dz2 -0.049679 0.034863 0.050069 0.046595 0.000114 -0.006434 7C 1dxz -0.016689 0.010216 0.015886 0.016550 -0.012060 0.015109 7C 1dyz 0.046569 -0.043977 -0.041963 -0.044673 0.009079 -0.000592 7C 1dx2y2 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-0.147529 0.117392 -0.129531 2C 2dx2y2 -0.031762 0.078004 0.038868 -0.089119 0.121013 -0.150625 2C 2dxy 0.021259 -0.140827 -0.084229 -0.077208 -0.058632 0.006401 2C 1f0 -0.011158 0.116095 0.052166 -0.029254 0.094645 -0.086659 2C 1f+1 0.006245 -0.108541 -0.072851 -0.110180 0.005041 -0.066036 2C 1f-1 0.004202 0.016052 -0.001429 -0.038594 0.026409 -0.037686 2C 1f+2 -0.011555 0.065186 0.059382 0.085497 -0.010349 0.055536 2C 1f-2 0.014954 -0.167735 -0.097809 -0.069301 -0.050703 0.010015 2C 1f+3 0.001676 -0.037072 -0.019319 -0.016022 -0.001772 0.001548 2C 1f-3 -0.011836 0.095667 0.056181 -0.012175 0.065737 -0.064514 3C 1s -0.001397 0.001015 0.002386 -0.005233 -0.019492 0.009632 3C 2s -0.003800 0.001923 0.003717 -0.009501 -0.036577 0.018497 3C 3s 0.039254 -0.022183 0.011011 0.008618 0.092323 -0.121279 3C 4s 0.245213 0.041457 -0.111192 0.430974 1.573873 -0.370166 3C 5s -0.899738 0.127352 -0.245207 -0.274557 -2.085330 0.977020 3C 1pz -0.050487 -0.002568 -0.026347 0.007657 -0.028352 0.018165 3C 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-0.141921 -0.001974 -0.250088 0.060102 3C 2dx2y2 -0.062198 -0.016274 -0.071115 0.038198 0.053989 -0.069267 3C 2dxy 0.247986 -0.009404 0.165229 -0.073415 0.108276 -0.132013 3C 1f0 0.063860 -0.004607 0.029925 -0.007782 0.077087 -0.056422 3C 1f+1 0.028192 -0.000927 0.014974 0.007658 0.061164 -0.037287 3C 1f-1 -0.077785 -0.007084 -0.061556 0.033060 -0.004456 -0.002612 3C 1f+2 -0.120848 -0.006034 -0.080839 0.021832 -0.067063 0.030045 3C 1f-2 0.082352 0.013045 0.102137 -0.083742 -0.180832 0.083337 3C 1f+3 -0.031480 -0.008910 -0.038367 0.034641 0.090433 -0.045957 3C 1f-3 -0.156645 -0.006877 -0.113474 0.029813 -0.055721 0.041527 4C 1s -0.000558 0.001101 0.001779 0.007975 -0.004362 0.007953 4C 2s -0.001335 0.001905 0.003585 0.017689 -0.009915 0.017659 4C 3s 0.046114 -0.040263 -0.105172 -0.379733 0.194848 -0.277774 4C 4s -0.181311 0.116618 0.404866 1.372784 -0.696337 0.856705 4C 5s 0.037372 -0.123274 -0.211008 -0.494633 0.225777 -0.489263 4C 1pz -0.005663 0.018153 0.016562 0.001771 0.007541 -0.005752 4C 1px 0.000907 -0.043593 -0.038556 0.003565 -0.004308 0.001921 4C 1py -0.004184 -0.004568 -0.005427 -0.002523 -0.000673 -0.007259 4C 2pz 0.116653 -0.163500 -0.241794 -0.392729 0.160305 -0.330854 4C 2px 0.017550 0.026412 0.220218 -0.259735 0.051471 -0.114401 4C 2py 0.076234 -0.074459 -0.052330 -0.342841 0.152078 -0.259308 4C 3pz 0.156740 -0.096739 0.000293 0.545127 -0.397369 0.798170 4C 3px -0.004076 0.231669 0.352683 0.155221 0.082723 0.061011 4C 3py 0.078716 0.027695 0.137840 0.374927 -0.167590 0.497247 4C 1dz2 0.003001 -0.003341 0.003414 0.018804 -0.013421 0.023485 4C 1dxz -0.001116 0.021548 0.017764 0.047240 -0.003984 0.036568 4C 1dyz 0.002786 0.006596 0.004207 -0.007431 0.006697 -0.021310 4C 1dx2y2 -0.003511 -0.005522 -0.006360 -0.051748 0.035637 -0.060313 4C 1dxy -0.004057 0.008055 0.002384 -0.019512 0.024314 -0.036732 4C 2dz2 -0.065051 0.321482 0.146093 0.224458 0.068461 0.000618 4C 2dxz 0.014402 -0.446029 -0.159928 -0.216247 -0.194659 0.067466 4C 2dyz -0.058077 0.018461 0.053242 0.140492 -0.051356 0.070647 4C 2dx2y2 0.025752 -0.070203 -0.036361 -0.007660 -0.051699 0.005753 4C 2dxy 0.032579 -0.361478 -0.115361 -0.126219 -0.171096 0.065955 4C 1f0 0.011358 -0.101868 -0.061969 -0.090027 -0.009933 -0.049255 4C 1f+1 -0.009668 0.078968 0.028845 -0.075776 0.085675 -0.114686 4C 1f-1 0.013186 -0.142512 -0.117725 -0.291907 0.098265 -0.246148 4C 1f+2 0.005130 -0.080177 -0.029515 0.149880 -0.143804 0.189584 4C 1f-2 -0.008822 0.180951 0.097030 -0.007437 0.106783 -0.094944 4C 1f+3 0.009422 -0.045421 -0.040941 -0.039525 0.000510 -0.023286 4C 1f-3 0.012267 -0.143857 -0.104253 -0.095467 -0.018024 -0.030489 5C 1s 0.001621 0.000040 0.001894 -0.002623 -0.007474 -0.000163 5C 2s 0.003266 -0.000076 0.003757 -0.005689 -0.016029 -0.000281 5C 3s 0.026224 0.022993 -0.030892 0.107587 0.379805 0.018045 5C 4s -0.207758 -0.112821 0.037204 -0.358609 -1.391502 -0.099726 5C 5s 0.273375 0.003811 0.097929 0.124796 0.821945 -0.652362 5C 1pz 0.013240 0.001715 0.012479 -0.003518 0.005860 -0.002245 5C 1px -0.034539 -0.004697 -0.039045 -0.002788 -0.002764 -0.008253 5C 1py -0.007510 0.000881 -0.006579 -0.004302 -0.002619 0.001528 5C 2pz -0.044047 0.004006 -0.058360 0.073317 0.250641 0.010498 5C 2px -0.054635 0.005559 -0.004327 0.240337 0.305703 -0.031168 5C 2py 0.064226 -0.012638 0.087515 -0.111226 -0.410043 0.029452 5C 3pz -0.269378 0.095003 -0.186105 -0.016086 -0.553101 0.162612 5C 3px 0.114982 0.055819 0.381519 -0.122259 -0.272671 0.059686 5C 3py 0.299007 -0.108678 0.143561 0.087443 0.697601 -0.219482 5C 1dz2 0.001991 0.002325 0.006055 -0.010592 -0.031381 0.019797 5C 1dxz 0.012052 0.005552 0.013060 -0.021335 -0.040142 0.023637 5C 1dyz 0.007670 0.001904 0.002486 -0.006969 -0.018163 -0.008258 5C 1dx2y2 -0.001584 -0.007950 -0.006786 0.007545 0.052924 -0.035025 5C 1dxy -0.007547 -0.001600 -0.006025 0.014208 0.032754 -0.020481 5C 2dz2 0.266976 0.020991 0.192799 -0.100272 0.002816 -0.016283 5C 2dxz -0.232423 -0.032280 -0.181881 0.118939 -0.013077 -0.022633 5C 2dyz -0.212905 0.006330 -0.177431 0.156561 0.183486 0.086315 5C 2dx2y2 -0.393748 -0.016435 -0.280594 0.204799 0.038832 0.041010 5C 2dxy 0.400113 0.024666 0.297579 -0.182333 0.015933 0.031239 5C 1f0 0.069257 0.007878 0.063508 -0.048583 -0.110714 0.030009 5C 1f+1 -0.083543 -0.011941 -0.078285 0.056326 0.070840 -0.025941 5C 1f-1 0.128771 0.012293 0.105154 -0.074857 -0.068127 0.017517 5C 1f+2 0.082470 0.009095 0.084435 -0.076922 -0.168974 0.057970 5C 1f-2 -0.202231 -0.005668 -0.145133 0.007877 -0.194046 0.081671 5C 1f+3 -0.037762 -0.003480 -0.050800 0.051622 0.169871 -0.061002 5C 1f-3 0.101534 0.009140 0.092511 -0.050917 -0.083450 0.032227 6C 1s 0.001617 0.000033 -0.001894 0.002597 0.007477 0.000283 6C 2s 0.003259 -0.000089 -0.003755 0.005634 0.016032 0.000685 6C 3s 0.026314 0.023104 0.030684 -0.106463 -0.380349 -0.006281 6C 4s -0.207998 -0.112983 -0.036248 0.354585 1.395010 -0.008579 6C 5s 0.273387 0.003139 -0.098364 -0.128769 -0.789991 -0.704573 6C 1pz -0.013235 -0.001633 0.012499 -0.003509 0.005751 0.002291 6C 1px 0.034516 0.004457 -0.039097 -0.002732 -0.003151 0.008592 6C 1py 0.007509 -0.000929 -0.006580 -0.004291 -0.002547 -0.001500 6C 2pz 0.044017 -0.004477 -0.058283 0.072496 0.250824 0.009772 6C 2px 0.054410 -0.004875 -0.004304 0.240021 0.304194 0.040023 6C 2py -0.064112 0.013140 0.087379 -0.110431 -0.408222 -0.057880 6C 3pz 0.269275 -0.096094 -0.185872 -0.015499 -0.544804 -0.197456 6C 3px -0.114589 -0.054093 0.381861 -0.121767 -0.269707 -0.073860 6C 3py -0.298976 0.109594 0.143297 0.086675 0.686498 0.263414 6C 1dz2 0.001978 0.002277 -0.006062 0.010654 0.030410 0.021886 6C 1dxz 0.012019 0.005522 -0.013084 0.021454 0.038984 0.025670 6C 1dyz 0.007665 0.001930 -0.002498 0.006810 0.018550 -0.007445 6C 1dx2y2 -0.001566 -0.007893 0.006813 -0.007719 -0.051207 -0.038398 6C 1dxy -0.007531 -0.001612 0.006032 -0.014349 -0.031751 -0.022035 6C 2dz2 0.266748 0.020404 -0.193127 0.100274 -0.001870 -0.022214 6C 2dxz -0.232182 -0.031820 0.182260 -0.119355 0.013971 -0.014861 6C 2dyz -0.212666 0.006824 0.177550 -0.155538 -0.187587 0.079516 6C 2dx2y2 -0.393405 -0.015582 0.280980 -0.204487 -0.040999 0.046069 6C 2dxy 0.399714 0.023899 -0.298044 0.182951 -0.017096 0.019145 6C 1f0 -0.069174 -0.007639 0.063583 -0.048566 -0.109218 -0.036007 6C 1f+1 0.083454 0.011640 -0.078400 0.056390 0.069588 0.029324 6C 1f-1 -0.128653 -0.011904 0.105299 -0.074854 -0.067304 -0.020151 6C 1f+2 -0.082343 -0.008781 0.084510 -0.076994 -0.166127 -0.067071 6C 1f-2 0.202126 0.005096 -0.145372 0.007790 -0.189917 -0.096098 6C 1f+3 0.037674 0.003278 -0.050810 0.051744 0.166844 0.071045 6C 1f-3 -0.101418 -0.008790 0.092627 -0.051052 -0.081899 -0.035684 7C 1s -0.000559 0.001090 -0.001783 -0.007889 0.003974 0.008134 7C 2s -0.001336 0.001885 -0.003591 -0.017500 0.009054 0.018059 7C 3s 0.046159 -0.039663 0.105328 0.376752 -0.181254 -0.286006 7C 4s -0.181511 0.114376 -0.405309 -1.363595 0.654359 0.885861 7C 5s 0.037507 -0.121882 0.211469 0.490975 -0.202268 -0.499128 7C 1pz 0.005674 -0.018066 0.016659 0.001864 0.007275 0.006140 7C 1px -0.000935 0.043402 -0.038790 0.003493 -0.004261 -0.002140 7C 1py 0.004179 0.004549 -0.005453 -0.002447 -0.001023 0.007060 7C 2pz -0.116830 0.162123 -0.242515 -0.389496 0.144159 0.335028 7C 2px -0.017202 -0.025383 0.220324 -0.258503 0.045702 0.122487 7C 2py -0.076207 0.074059 -0.052663 -0.340301 0.139346 0.267273 7C 3pz -0.156719 0.096688 -0.000312 0.536902 -0.358932 -0.813890 7C 3px 0.004181 -0.229347 0.353878 0.154767 0.085928 -0.062854 7C 3py -0.078682 -0.026822 0.137918 0.369867 -0.143589 -0.505535 7C 1dz2 0.002995 -0.003325 -0.003400 -0.018630 0.012308 0.023751 7C 1dxz -0.001117 0.021369 -0.017864 -0.046934 0.002217 0.037159 7C 1dyz 0.002784 0.006570 -0.004245 0.007166 -0.005668 -0.021482 7C 1dx2y2 -0.003507 -0.005501 0.006376 0.051193 -0.032720 -0.061719 7C 1dxy -0.004058 0.007992 -0.002428 0.019148 -0.022542 -0.037413 7C 2dz2 -0.064992 0.320142 -0.147773 -0.224599 -0.068978 0.004233 7C 2dxz 0.014262 -0.444269 0.162299 0.217399 0.191955 0.064963 7C 2dyz -0.058105 0.018160 -0.053310 -0.139617 0.047856 0.072300 7C 2dx2y2 0.025752 -0.069917 0.036720 0.007772 0.051466 0.007765 7C 2dxy 0.032471 -0.360168 0.117261 0.127269 0.168341 0.065270 7C 1f0 -0.011357 0.101415 -0.062482 -0.089672 -0.012412 0.050023 7C 1f+1 0.009668 -0.078655 0.029276 -0.074612 0.080235 0.116760 7C 1f-1 -0.013215 0.141698 -0.118432 -0.289692 0.086232 0.251793 7C 1f+2 -0.005129 0.079857 -0.029949 0.147999 -0.134721 -0.194394 7C 1f-2 0.008829 -0.180130 0.097996 -0.006320 0.102390 0.096397 7C 1f+3 -0.009442 0.045130 -0.041172 -0.039351 -0.000658 0.023852 7C 1f-3 -0.012299 0.143053 -0.105001 -0.095373 -0.019639 0.031952 8C 1s -0.001403 0.001009 -0.002386 0.005268 0.019016 0.010805 8C 2s -0.003812 0.001916 -0.003716 0.009568 0.035664 0.020699 8C 3s 0.039278 -0.022288 -0.010951 -0.009362 -0.086471 -0.126148 8C 4s 0.245565 0.041699 0.110456 -0.430598 -1.554691 -0.471206 8C 5s -0.899743 0.128908 0.245598 0.277144 2.036542 1.112853 8C 1pz 0.050463 0.002453 -0.026404 0.007543 -0.027428 -0.020427 8C 1px -0.089462 0.000645 0.057300 -0.005039 0.079535 0.057227 8C 1py -0.047056 -0.005018 0.030584 -0.012847 -0.005661 -0.000483 8C 2pz 0.036756 -0.056176 0.024133 0.003927 -0.062903 -0.256590 8C 2px 0.050889 0.005313 -0.082493 0.206206 0.486388 0.163344 8C 2py -0.045511 0.035645 0.027011 -0.051750 -0.196962 0.181048 8C 3pz 0.077586 -0.012719 -0.021524 -0.011431 -0.137116 -0.057753 8C 3px -0.051123 -0.028424 0.002413 -0.050368 -0.122889 -0.095651 8C 3py -0.079115 0.035042 0.026771 0.008787 0.190577 0.078048 8C 1dz2 0.012869 0.002772 -0.014318 0.012169 0.017178 0.009456 8C 1dxz -0.094696 -0.003984 0.064076 -0.020037 0.010622 0.025563 8C 1dyz -0.066347 0.002533 0.031554 0.019025 0.141152 0.077829 8C 1dx2y2 -0.006540 -0.002077 0.013689 -0.004168 -0.009233 -0.011915 8C 1dxy 0.101623 0.000070 -0.057109 0.022934 -0.050842 -0.050012 8C 2dz2 0.066206 0.005896 -0.062198 0.041345 0.035170 0.012206 8C 2dxz -0.210906 -0.003532 0.161067 -0.050786 0.029403 0.085329 8C 2dyz -0.208068 -0.013713 0.142212 0.001831 0.246898 0.078713 8C 2dx2y2 -0.062102 -0.016105 0.071245 -0.038747 -0.050685 -0.070174 8C 2dxy 0.247835 -0.010051 -0.165396 0.072638 -0.101763 -0.141425 8C 1f0 -0.063843 0.004736 0.029965 -0.007486 0.074295 0.061691 8C 1f+1 -0.028193 0.000997 0.015007 0.007820 0.059327 0.041216 8C 1f-1 0.077720 0.006863 -0.061654 0.033109 -0.004531 0.001155 8C 1f+2 0.120772 0.005718 -0.080981 0.021759 -0.065507 -0.035823 8C 1f-2 -0.082210 -0.012689 0.102233 -0.084094 -0.176744 -0.092938 8C 1f+3 0.031421 0.008763 -0.038417 0.034837 0.088181 0.051020 8C 1f-3 0.156538 0.006424 -0.113650 0.029658 -0.053622 -0.046950 9C 1s -0.000891 0.008701 -0.007039 -0.012806 0.002130 0.010071 9C 2s -0.001312 0.015273 -0.012278 -0.023489 0.004300 0.019631 9C 3s -0.026320 -0.048391 0.005518 -0.003249 0.025943 -0.033667 9C 4s 0.259188 -0.592912 0.649557 1.063247 -0.193922 -0.575812 9C 5s 0.061855 0.218187 -0.568413 -1.188926 0.450371 1.298619 9C 1pz 0.001682 0.031087 -0.017676 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0.056516 3C 3pz -0.114106 -0.191138 -0.038618 0.004010 0.045333 -0.001208 3C 3px -0.035740 -0.161887 0.015581 -0.021845 -0.039989 0.024273 3C 3py 0.133492 0.232056 0.021897 -0.007924 -0.049891 0.002393 3C 1dz2 -0.002781 -0.012993 -0.000732 0.002630 -0.003134 0.001034 3C 1dxz -0.044811 -0.010478 -0.002340 0.009171 -0.011517 -0.014069 3C 1dyz -0.126439 -0.143323 -0.000938 0.001438 -0.021936 -0.010723 3C 1dx2y2 -0.009862 -0.004521 -0.005692 -0.000967 0.002093 0.005409 3C 1dxy 0.068263 0.036080 -0.008347 -0.008773 0.015835 0.018508 3C 2dz2 0.030461 -0.021642 -0.003738 0.011785 -0.007374 -0.012547 3C 2dxz -0.096558 -0.043614 0.021095 0.005081 -0.056413 -0.012553 3C 2dyz -0.283374 -0.258224 -0.031001 -0.009702 -0.005630 -0.002846 3C 2dx2y2 -0.050825 0.008661 -0.030017 -0.015040 0.036447 0.027623 3C 2dxy 0.161292 0.098219 -0.028095 0.002927 0.071702 0.015680 3C 1f0 0.067902 0.063319 -0.014012 0.000173 0.025033 0.009819 3C 1f+1 0.047358 0.057265 0.003193 0.006379 0.034032 0.005963 3C 1f-1 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34O 2dx2y2 -0.066584 0.118852 0.059689 0.108871 -0.025179 0.024062 34O 2dxy 0.012684 -0.044618 -0.018780 -0.030953 -0.056468 0.071386 34O 1f0 -0.111555 0.189303 0.111846 0.191564 0.120603 -0.144837 34O 1f+1 0.037479 -0.079933 -0.058417 -0.055515 -0.141878 0.170940 34O 1f-1 0.025656 -0.031410 -0.031869 -0.044374 0.109708 -0.130446 34O 1f+2 0.092759 -0.153982 -0.111244 -0.150970 -0.162223 0.185204 34O 1f-2 -0.067601 0.116612 0.060805 0.155025 0.088477 -0.115811 34O 1f+3 0.162094 -0.218269 -0.159105 -0.223104 0.217457 -0.238781 34O 1f-3 0.114649 -0.177473 -0.127977 -0.197525 0.105702 -0.120588 35O 1s 0.000966 0.000786 0.000775 -0.000031 -0.000475 0.000242 35O 2s 0.003877 0.003314 0.003279 -0.000648 -0.001633 0.000679 35O 3s -0.115410 -0.085733 -0.105185 0.059590 0.014369 -0.003349 35O 4s 0.566792 0.398896 0.475264 -0.371761 -0.011001 -0.041019 35O 5s 0.377164 0.250498 0.679357 0.098846 0.177518 -0.007836 35O 1pz 0.040564 0.017329 0.052089 -0.026324 -0.010331 0.016491 35O 1px -0.033485 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0.124131 -0.013275 0.009951 1Cr 5s 0.148914 0.092915 0.044745 -0.459489 0.091748 -0.076280 1Cr 6s 0.006756 0.053405 -0.005960 0.140551 -0.002890 0.003463 1Cr 1pz -0.001729 -0.001016 0.000481 -0.002029 -0.000008 -0.000623 1Cr 1px 0.000114 0.000239 0.000174 0.006715 0.000333 0.000463 1Cr 1py -0.000188 0.000361 0.000335 0.001261 -0.000225 -0.000403 1Cr 2pz 0.005658 0.005021 -0.000211 0.009690 0.000790 0.003359 1Cr 2px -0.001712 -0.001507 -0.000729 -0.033428 -0.001116 -0.002522 1Cr 2py 0.002527 -0.001977 -0.000409 -0.006188 -0.001125 0.001968 1Cr 3pz 0.015648 -0.016470 -0.021346 -0.028334 -0.010647 -0.014325 1Cr 3px 0.016895 0.007273 -0.000279 0.113485 -0.003441 0.011330 1Cr 3py -0.024217 0.007921 -0.011533 0.020428 0.027530 -0.005798 1Cr 1dz2 -0.005576 -0.009130 -0.005035 -0.000777 -0.001163 0.010330 1Cr 1dxz 0.005620 -0.003756 0.008079 -0.005448 0.001688 0.002044 1Cr 1dyz 0.000271 0.002442 0.000247 0.014019 0.004567 0.010072 1Cr 1dx2y2 0.008416 -0.001423 -0.000644 0.002117 0.005044 0.003393 1Cr 1dxy -0.004065 -0.001321 0.008249 0.006489 -0.011944 0.005811 1Cr 2dz2 0.023044 0.003429 0.017410 0.001414 0.003777 -0.031666 1Cr 2dxz -0.022560 -0.001946 -0.031778 0.021353 -0.006849 -0.003766 1Cr 2dyz -0.001136 0.002338 -0.000826 -0.050868 -0.014902 -0.042286 1Cr 2dx2y2 -0.028361 -0.010334 0.000629 -0.018642 -0.018317 -0.008891 1Cr 2dxy 0.012602 0.003414 -0.032306 -0.028361 0.045822 -0.021822 1Cr 3dz2 -0.105004 0.088527 -0.073519 0.044770 -0.030216 0.109921 1Cr 3dxz 0.035021 0.063627 0.183462 -0.034230 0.056501 0.017162 1Cr 3dyz -0.049708 -0.015287 0.032997 0.203715 0.040920 0.202734 1Cr 3dx2y2 0.099795 0.062358 -0.003622 0.046778 0.081708 -0.018731 1Cr 3dxy -0.018683 -0.012621 0.157688 0.092496 -0.241151 0.065661 1Cr 4pz -0.333547 0.051473 0.335866 0.101325 0.159739 0.097098 1Cr 4px -0.079794 -0.035504 0.073093 -0.611078 0.124836 -0.111431 1Cr 4py 0.185465 -0.013215 0.174612 -0.117039 -0.331396 -0.011837 1Cr 4dz2 -0.024786 0.026883 0.004974 -0.053324 0.007421 0.025442 1Cr 4dxz 0.018326 0.031286 0.030983 -0.066418 0.014918 0.005206 1Cr 4dyz -0.035861 -0.025193 0.008293 0.001620 0.017829 0.015172 1Cr 4dx2y2 0.032706 0.096725 -0.024853 0.091003 -0.001809 -0.017908 1Cr 4dxy -0.011728 0.019078 0.015735 0.055236 -0.046554 -0.005285 1Cr 1f0 -0.013137 0.002677 -0.001656 -0.003293 -0.008967 0.000016 1Cr 1f+1 -0.013382 -0.003607 -0.003833 -0.000005 -0.001791 0.001239 1Cr 1f-1 -0.005433 -0.001294 0.011302 -0.001246 -0.004528 -0.001727 1Cr 1f+2 -0.002014 0.000853 -0.003374 0.002764 -0.008271 -0.001561 1Cr 1f-2 0.001314 0.000985 0.001836 0.001948 -0.002707 0.002543 1Cr 1f+3 -0.006235 -0.000447 0.002590 -0.000943 -0.001599 0.001536 1Cr 1f-3 0.006621 0.000718 -0.004568 0.000122 0.003974 0.000411 2C 1s 0.002923 0.002317 0.003449 0.002184 -0.000414 0.001041 2C 2s 0.002158 0.001754 0.005877 0.003994 -0.000957 0.001803 2C 3s 0.059731 0.048355 -0.030921 -0.038610 0.016848 -0.002750 2C 4s -0.234868 -0.193781 -0.200917 -0.036610 -0.024517 -0.136890 2C 5s 0.672097 0.580041 0.408045 0.019625 -0.027398 0.045501 2C 1pz 0.027616 0.022680 0.018178 0.011059 0.000179 0.004661 2C 1px 0.003112 0.004630 -0.020750 -0.018611 0.003157 -0.006440 2C 1py -0.034306 -0.028514 0.006542 0.005992 -0.002109 0.005902 2C 2pz 0.254301 0.244369 0.415923 0.357737 -0.083447 0.037278 2C 2px 0.041416 0.100589 -0.567736 -0.400738 0.073082 -0.177364 2C 2py -0.284250 -0.305038 -0.069204 -0.102071 -0.020503 -0.009617 2C 3pz 0.014443 0.018755 0.030082 -0.014125 -0.017159 0.010282 2C 3px -0.038406 -0.046187 0.031678 0.115568 0.006908 0.024428 2C 3py 0.103459 0.095058 -0.001709 -0.007731 -0.005994 -0.023009 2C 1dz2 -0.032889 -0.025629 -0.031831 -0.020017 0.002959 -0.008189 2C 1dxz -0.033308 -0.037029 0.122011 0.088347 -0.018755 0.034974 2C 1dyz -0.005598 -0.005362 0.008556 0.000733 -0.002282 0.003421 2C 1dx2y2 -0.121693 -0.109498 -0.032681 -0.021422 0.001340 -0.000635 2C 1dxy 0.032209 0.029584 0.002877 0.001803 -0.000008 -0.003114 2C 2dz2 -0.021920 0.013107 0.072851 0.073775 -0.024262 0.009939 2C 2dxz -0.011770 -0.018603 0.115491 0.101023 -0.018598 0.036733 2C 2dyz -0.031783 -0.049476 0.015387 -0.017964 -0.014711 -0.001426 2C 2dx2y2 -0.226502 -0.193377 -0.143554 -0.131934 0.015181 -0.009911 2C 2dxy 0.052751 0.065445 -0.129849 -0.049376 0.020733 -0.041873 2C 1f0 -0.130710 -0.102688 -0.065632 -0.033335 0.001894 -0.009504 2C 1f+1 -0.090625 -0.072397 0.007647 -0.019681 -0.000280 0.004235 2C 1f-1 0.013562 0.012254 -0.036399 -0.040714 0.005449 -0.015122 2C 1f+2 0.027395 0.020727 0.050200 0.006161 -0.002418 0.012598 2C 1f-2 0.020891 0.016792 0.089285 0.083965 -0.014983 0.027736 2C 1f+3 -0.104539 -0.096918 0.085861 0.079134 -0.016840 0.031871 2C 1f-3 0.043225 0.038300 0.019505 0.023040 -0.003738 0.007145 3C 1s 0.001145 0.001490 0.001331 0.002556 0.007994 -0.001486 3C 2s 0.002541 0.002329 0.002186 0.004556 0.014001 -0.002471 3C 3s -0.039769 0.006477 -0.010544 -0.051118 -0.116960 0.001229 3C 4s 0.066171 -0.241434 -0.132276 -0.090958 -0.509285 0.236590 3C 5s -0.524348 0.068186 0.063320 0.129207 0.704759 -0.154860 3C 1pz 0.003599 0.010908 0.007625 0.012061 0.040101 -0.004050 3C 1px -0.001746 0.003234 -0.008145 -0.018536 -0.053769 0.014980 3C 1py 0.000244 -0.002497 -0.006670 -0.011749 -0.038828 0.014746 3C 2pz 0.118901 0.111874 0.061782 0.217094 0.506441 -0.138401 3C 2px 0.009781 -0.009951 -0.104192 -0.195228 -0.570306 0.131225 3C 2py -0.043326 0.174714 -0.021644 -0.146073 -0.399434 -0.021116 3C 3pz -0.118040 -0.048790 -0.001340 0.005681 0.040017 -0.056381 3C 3px 0.016246 -0.023271 0.006946 0.031506 0.030380 -0.044980 3C 3py 0.091486 -0.018562 0.015338 -0.002314 -0.008531 -0.055700 3C 1dz2 -0.008135 -0.017897 0.000678 0.002222 0.006929 -0.003156 3C 1dxz -0.009952 -0.034245 0.015700 0.036610 0.115024 -0.041792 3C 1dyz 0.009803 0.012700 0.011911 0.020605 0.065469 -0.010288 3C 1dx2y2 -0.013389 -0.032522 -0.006294 -0.012068 -0.031371 -0.002303 3C 1dxy -0.017514 -0.033622 -0.018825 -0.038003 -0.110528 0.014876 3C 2dz2 0.004665 0.029096 0.022526 0.057444 0.140584 -0.110951 3C 2dxz 0.003431 -0.052816 0.011940 0.045280 0.143835 -0.014568 3C 2dyz -0.002674 0.032687 0.019671 0.014219 0.058141 -0.034522 3C 2dx2y2 -0.024793 -0.009548 -0.027767 -0.083740 -0.223152 -0.001268 3C 2dxy -0.040992 -0.049221 -0.018488 -0.058621 -0.124657 0.081944 3C 1f0 -0.028668 -0.043136 -0.011285 -0.017902 -0.053259 -0.047328 3C 1f+1 -0.026363 -0.033450 -0.005006 -0.017661 -0.035932 0.089979 3C 1f-1 -0.001682 0.009731 0.007367 0.009775 0.031918 0.011109 3C 1f+2 0.004942 0.031731 0.018430 0.030104 0.099747 -0.005286 3C 1f-2 0.009685 0.014295 0.009788 0.016448 0.055015 -0.034007 3C 1f+3 -0.011280 -0.008879 0.007726 0.025755 0.062349 -0.104044 3C 1f-3 -0.017407 -0.051975 0.019313 0.042811 0.136447 -0.047935 4C 1s -0.002342 -0.001456 -0.000506 -0.000384 0.000205 0.000845 4C 2s -0.004010 -0.002638 -0.002277 -0.001783 0.000792 0.000977 4C 3s -0.031371 -0.006860 -0.008579 0.000050 -0.017547 -0.021021 4C 4s 0.225182 0.078721 0.047468 -0.006287 0.074492 0.043505 4C 5s -0.266269 -0.211007 -0.130470 -0.003218 -0.021001 0.028964 4C 1pz -0.011813 0.001463 -0.143382 -0.112845 0.020866 -0.042565 4C 1px -0.016455 -0.027014 0.426354 0.337033 -0.064217 0.132104 4C 1py 0.009599 0.000456 0.090104 0.070840 -0.013038 0.028533 4C 2pz -0.049962 -0.098859 -0.528229 -0.352043 0.055768 -0.197437 4C 2px -0.118730 -0.184882 2.111459 1.493754 -0.315288 0.567051 4C 2py 0.325181 0.278656 0.588628 0.449528 -0.098191 0.114012 4C 3pz 0.234945 0.216540 0.076608 0.024644 -0.023078 -0.017266 4C 3px 0.000933 0.080913 0.102499 -0.011384 -0.080024 0.066928 4C 3py -0.033537 -0.030485 0.090444 0.030534 -0.051050 0.041842 4C 1dz2 -0.100139 -0.090405 -0.231417 -0.158946 0.033512 -0.063622 4C 1dxz -0.056951 -0.067046 0.394714 0.264865 -0.057990 0.119753 4C 1dyz 0.101116 0.086507 -0.009852 -0.042577 0.004103 -0.012233 4C 1dx2y2 -0.079191 -0.077036 -0.033668 -0.077692 0.003081 -0.013440 4C 1dxy -0.018222 -0.030375 0.364670 0.352440 -0.054332 0.110960 4C 2dz2 -0.095860 -0.036880 -0.215398 -0.119213 0.031529 -0.034396 4C 2dxz -0.056504 -0.031027 0.192642 0.101163 -0.020260 0.053457 4C 2dyz 0.064770 0.026931 -0.049179 -0.052271 0.024062 0.016072 4C 2dx2y2 0.007797 0.025417 0.092589 0.070908 -0.012864 0.017328 4C 2dxy 0.002207 -0.015046 0.248860 0.166311 -0.030301 0.053309 4C 1f0 0.054593 0.044343 0.185602 0.203594 -0.032135 0.054972 4C 1f+1 0.179090 0.170362 -0.137430 -0.162574 0.026191 -0.045118 4C 1f-1 -0.018094 -0.015178 -0.088121 -0.107957 0.014723 -0.026891 4C 1f+2 0.001583 -0.001709 -0.239383 -0.217524 0.039530 -0.070094 4C 1f-2 -0.230665 -0.202058 -0.022524 0.025221 -0.005195 -0.002230 4C 1f+3 0.265737 0.239467 -0.149406 -0.031455 0.016622 -0.046478 4C 1f-3 -0.287102 -0.235397 -0.196174 -0.117270 0.018779 -0.044355 5C 1s -0.005595 -0.000869 -0.000130 -0.001326 -0.002415 0.001786 5C 2s -0.008519 -0.001358 -0.000477 -0.002797 -0.005938 0.003018 5C 3s 0.070588 -0.002332 0.000610 0.014867 0.010381 0.033058 5C 4s -0.135282 0.048524 -0.007713 -0.009376 0.046724 -0.245266 5C 5s 0.354661 -0.008193 -0.073281 -0.076317 -0.257479 0.010503 5C 1pz -0.000133 0.003064 -0.022046 -0.050494 -0.145349 0.029753 5C 1px -0.003876 -0.003232 0.063068 0.138311 0.399394 -0.105659 5C 1py -0.007692 -0.010667 0.012466 0.032391 0.092997 -0.020081 5C 2pz 0.043794 -0.247881 -0.127265 -0.155232 -0.547354 0.146658 5C 2px -0.006221 -0.031432 0.316919 0.709869 2.153436 -0.374138 5C 2py -0.193014 -0.073882 0.069626 0.008013 0.169711 0.017240 5C 3pz -0.108218 0.014132 -0.029926 0.033075 0.049728 -0.004092 5C 3px -0.061534 0.038665 -0.041422 -0.012028 0.186141 -0.020569 5C 3py 0.169999 0.103199 0.034968 -0.041420 -0.129251 0.081752 5C 1dz2 -0.047257 -0.092998 -0.023715 -0.050534 -0.148305 -0.053530 5C 1dxz -0.026902 -0.024391 0.023778 0.048373 0.182788 0.151041 5C 1dyz -0.012567 0.018425 0.033506 0.067897 0.191514 -0.062182 5C 1dx2y2 -0.010059 -0.054910 0.038081 0.087462 0.254989 -0.057128 5C 1dxy 0.004589 0.000973 -0.074893 -0.163489 -0.444053 0.269368 5C 2dz2 -0.008477 -0.009180 -0.020849 -0.034647 -0.161658 -0.003092 5C 2dxz -0.008564 0.036506 0.029181 -0.015495 0.053107 0.014455 5C 2dyz 0.002600 -0.025871 0.016485 0.052342 0.163254 0.006971 5C 2dx2y2 -0.024522 -0.020733 0.033587 0.099505 0.312254 -0.096570 5C 2dxy 0.021689 -0.014123 -0.039206 -0.026701 -0.178218 0.053948 5C 1f0 0.007435 0.050255 0.040279 0.092199 0.232920 -0.244563 5C 1f+1 0.063050 0.174660 -0.022464 -0.071245 -0.191132 0.202912 5C 1f-1 0.024709 0.068788 0.001538 -0.010398 -0.015216 0.067470 5C 1f+2 -0.054609 -0.125014 -0.036647 -0.082002 -0.208380 0.132047 5C 1f-2 0.024214 0.024552 -0.019458 -0.028707 -0.107408 -0.052743 5C 1f+3 -0.029922 -0.048643 -0.026769 -0.034038 -0.141799 -0.168767 5C 1f-3 0.088454 0.153273 -0.008622 -0.008316 -0.059008 -0.099943 6C 1s 0.005587 -0.000922 -0.000120 0.001331 -0.002404 -0.001802 6C 2s 0.008505 -0.001437 -0.000454 0.002809 -0.005914 -0.003058 6C 3s -0.070582 -0.001640 0.000404 -0.014867 0.010562 -0.032915 6C 4s 0.135601 0.047112 -0.007242 0.009329 0.045399 0.245180 6C 5s -0.355015 -0.004882 -0.072527 0.077234 -0.257061 -0.012331 6C 1pz -0.000131 -0.003073 0.021621 -0.050888 0.144813 0.030761 6C 1px -0.003815 0.003264 -0.061938 0.139438 -0.397794 -0.108374 6C 1py -0.007597 0.010738 -0.012193 0.032624 -0.092648 -0.020724 6C 2pz 0.046312 0.247382 0.126046 -0.157089 0.545169 0.150164 6C 2px -0.006111 0.031542 -0.310831 0.715282 -2.146369 -0.389010 6C 2py -0.191636 0.075543 -0.069570 0.008911 -0.169321 0.016109 6C 3pz -0.108987 -0.013072 0.030284 0.032680 -0.049688 -0.004498 6C 3px -0.062168 -0.038046 0.041142 -0.012067 -0.185765 -0.021863 6C 3py 0.169290 -0.104758 -0.035296 -0.041139 0.128650 0.082592 6C 1dz2 0.046174 -0.093372 -0.023205 0.050906 -0.148215 0.052321 6C 1dxz 0.026577 -0.024639 0.023185 -0.048763 0.183122 -0.149364 6C 1dyz 0.012784 0.018302 0.032957 -0.068469 0.190670 0.063436 6C 1dx2y2 0.009373 -0.054956 0.037352 -0.088160 0.254054 0.058887 6C 1dxy -0.004627 0.001025 -0.073691 0.164824 -0.441484 -0.272024 6C 2dz2 0.008192 -0.009201 -0.020554 0.034973 -0.161351 0.001909 6C 2dxz 0.008811 0.036437 0.029354 0.015229 0.053088 -0.014102 6C 2dyz -0.002694 -0.025840 0.015985 -0.052587 0.162990 -0.005763 6C 2dx2y2 0.024369 -0.020961 0.032794 -0.100101 0.311095 0.098678 6C 2dxy -0.021773 -0.013916 -0.039079 0.027164 -0.177579 -0.055075 6C 1f0 0.006786 -0.050295 -0.039694 0.092919 -0.231031 -0.245715 6C 1f+1 0.060939 -0.175113 0.022025 -0.071752 0.189604 0.203892 6C 1f-1 0.023917 -0.068970 -0.001562 -0.010429 0.014816 0.067456 6C 1f+2 -0.053035 0.125422 0.036043 -0.082618 0.207135 0.133275 6C 1f-2 0.023910 -0.024760 0.019135 -0.028990 0.107431 -0.051867 6C 1f+3 -0.029366 0.048871 0.026296 -0.034402 0.142363 -0.167352 6C 1f-3 0.086513 -0.153966 0.008440 -0.008454 0.059384 -0.099286 7C 1s 0.002330 -0.001475 -0.000502 0.000386 0.000210 -0.000843 7C 2s 0.003989 -0.002670 -0.002255 0.001804 0.000799 -0.000967 7C 3s 0.031300 -0.007170 -0.008558 0.000067 -0.017678 0.020926 7C 4s -0.224475 0.080776 0.047471 0.005794 0.074782 -0.043152 7C 5s 0.264778 -0.213604 -0.130397 0.004860 -0.020766 -0.028688 7C 1pz -0.011854 -0.001340 0.141934 -0.114486 -0.020723 -0.042968 7C 1px -0.016259 0.027129 -0.422008 0.341891 0.063764 0.133310 7C 1py 0.009583 -0.000551 -0.089184 0.071874 0.012944 0.028783 7C 2pz -0.048781 0.099429 0.523563 -0.358236 -0.054984 -0.198905 7C 2px -0.117278 0.185773 -2.092018 1.517957 0.313440 0.573295 7C 2py 0.323135 -0.281617 -0.583008 0.456032 0.097885 0.115815 7C 3pz 0.233695 -0.218768 -0.076409 0.025489 0.023218 -0.016977 7C 3px 0.000310 -0.080957 -0.102320 -0.010173 0.079645 0.067465 7C 3py -0.033139 0.030729 -0.090018 0.031450 0.050822 0.042187 7C 1dz2 0.099393 -0.091336 -0.229268 0.161714 0.033349 0.064312 7C 1dxz 0.056416 -0.067512 0.391086 -0.269627 -0.057651 -0.120915 7C 1dyz -0.100454 0.087428 -0.009445 0.042490 0.003986 0.012220 7C 1dx2y2 0.078605 -0.077761 -0.032941 0.077777 0.002945 0.013468 7C 1dxy 0.017994 -0.030531 0.360467 -0.356166 -0.053843 -0.111905 7C 2dz2 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0.092972 -0.506819 -0.239682 8C 5s 0.525789 0.063201 0.062343 -0.130411 0.702910 0.159658 8C 1pz 0.003470 -0.010929 -0.007521 0.012181 -0.039984 -0.004333 8C 1px -0.001776 -0.003217 0.007992 -0.018678 0.053563 0.015345 8C 1py 0.000251 0.002493 0.006580 -0.011862 0.038656 0.014997 8C 2pz 0.117299 -0.112874 -0.059900 0.218280 -0.504533 -0.141897 8C 2px 0.009750 0.009838 0.102529 -0.196984 0.568174 0.135101 8C 2py -0.044872 -0.174265 0.020229 -0.146714 0.398678 -0.018073 8C 3pz -0.117553 0.049849 0.001363 0.005750 -0.039691 -0.056520 8C 3px 0.016423 0.023118 -0.006728 0.031572 -0.029945 -0.045178 8C 3py 0.091912 0.017689 -0.015441 -0.002125 0.008877 -0.055518 8C 1dz2 0.007922 -0.017960 0.000662 -0.002239 0.006894 0.003201 8C 1dxz 0.009558 -0.034317 0.015409 -0.036904 0.114533 0.042545 8C 1dyz -0.009665 0.012779 0.011739 -0.020795 0.065260 0.010749 8C 1dx2y2 0.012995 -0.032620 -0.006182 0.012163 -0.031302 0.002069 8C 1dxy 0.017103 -0.033756 -0.018495 0.038307 -0.110195 -0.015657 8C 2dz2 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0.304652 -0.046493 34O 3pz -0.021009 -0.038881 0.017509 -0.041462 0.107403 0.023775 34O 3px -0.071634 -0.011456 -0.021532 0.120003 -0.356166 -0.085190 34O 3py 0.052412 -0.031383 0.000884 0.052433 -0.055320 0.045429 34O 1dz2 0.027904 -0.036400 0.052535 -0.071678 0.129652 0.140190 34O 1dxz 0.033983 -0.070103 -0.003081 0.048008 -0.059789 -0.229726 34O 1dyz -0.021710 0.022749 0.001721 -0.035981 0.087112 0.034651 34O 1dx2y2 0.045151 -0.043337 -0.007577 0.043509 -0.146161 -0.054438 34O 1dxy -0.000171 -0.040719 -0.003899 0.024198 -0.018439 -0.194346 34O 2dz2 -0.013339 -0.001779 0.013989 -0.049955 0.176089 0.015557 34O 2dxz 0.013338 -0.044221 -0.020449 0.038790 -0.102095 -0.052707 34O 2dyz 0.004087 0.009946 0.004981 -0.006309 0.004085 0.012214 34O 2dx2y2 0.013679 -0.020066 -0.045353 0.094206 -0.266827 -0.098178 34O 2dxy 0.027723 -0.043258 0.030722 -0.074039 0.205804 0.027302 34O 1f0 -0.028063 0.077857 0.015656 -0.056702 0.103158 0.212832 34O 1f+1 0.023844 -0.106780 0.041592 -0.112936 0.307062 0.165999 34O 1f-1 -0.035647 0.084438 -0.001364 0.020227 -0.066576 -0.007057 34O 1f+2 0.036810 -0.107164 -0.019624 0.048152 -0.094162 -0.221988 34O 1f-2 -0.021793 0.072540 0.018964 -0.044647 0.082421 0.085879 34O 1f+3 -0.091349 0.146288 0.051156 -0.114335 0.299261 0.170378 34O 1f-3 -0.029975 0.039529 -0.023748 0.038700 -0.152294 0.195711 35O 1s -0.000029 0.000388 -0.008137 0.006780 0.001201 0.002263 35O 2s -0.000100 0.001565 -0.033821 0.027357 0.004899 0.009399 35O 3s -0.008383 -0.018593 0.522708 -0.410164 -0.073434 -0.144115 35O 4s 0.054494 0.034906 -1.432516 1.094647 0.187380 0.395488 35O 5s 0.148277 -0.075241 -1.064550 0.594880 0.204399 0.121930 35O 1pz -0.022423 0.018827 0.052657 -0.048146 0.000182 -0.019457 35O 1px -0.017648 0.008260 0.160152 -0.127139 -0.022152 -0.046986 35O 1py 0.047014 -0.042738 0.068412 -0.036087 -0.018898 -0.021302 35O 2pz 0.116323 -0.087720 -0.345465 0.302310 0.027907 0.115158 35O 2px 0.129443 -0.052465 -0.987379 0.752429 0.132879 0.272198 35O 2py -0.180669 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-0.166344 -0.033504 -0.061660 35O 1f-1 0.122380 -0.111689 0.059072 -0.020973 -0.009289 -0.027598 35O 1f+2 0.226255 -0.212202 -0.108850 0.111513 0.011596 0.028918 35O 1f-2 -0.036904 0.031369 -0.193570 0.186229 0.031313 0.060340 35O 1f+3 -0.306371 0.262120 0.144149 -0.225778 -0.022288 -0.038842 35O 1f-3 -0.036925 0.026473 0.321215 -0.210608 -0.044431 -0.093217 660 661 662 663 664 665 6.13166 6.13732 6.14533 6.14584 6.32777 6.33620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.002104 -0.000239 0.000780 -0.000277 0.000247 -0.000682 0Cr 2s 0.008356 -0.000597 0.002561 -0.000560 0.000653 -0.001924 0Cr 3s 0.045370 -0.004549 0.015876 -0.005067 0.004753 -0.013302 0Cr 4s -0.126365 0.008839 -0.039640 0.007218 -0.010539 0.032471 0Cr 5s 0.541178 -0.015522 0.150089 0.013303 0.046659 -0.122378 0Cr 6s -0.123108 0.002647 -0.035210 0.000256 -0.017962 0.054971 0Cr 1pz -0.002258 -0.000103 -0.000375 0.000634 0.001131 -0.001954 0Cr 1px 0.005142 0.000161 0.000995 0.000354 0.000658 -0.000677 0Cr 1py 0.001588 -0.000428 -0.000062 0.000034 -0.001298 -0.000179 0Cr 2pz 0.011268 0.000864 0.001880 -0.001128 -0.004617 0.006745 0Cr 2px -0.025864 -0.000693 -0.004975 -0.001089 -0.002861 0.003182 0Cr 2py -0.007957 0.002198 0.000373 -0.000572 0.004236 -0.000064 0Cr 3pz -0.039754 -0.005603 -0.006314 -0.012545 0.012284 -0.015998 0Cr 3px 0.092331 0.000715 0.018776 -0.000914 0.010950 -0.012359 0Cr 3py 0.027947 -0.003854 -0.002771 0.004208 -0.010100 0.001121 0Cr 1dz2 -0.002599 0.002153 0.014477 0.007615 -0.001164 0.003378 0Cr 1dxz -0.001424 -0.000919 -0.002327 -0.007869 0.001870 -0.008714 0Cr 1dyz 0.008385 0.000699 0.033747 -0.004026 0.002556 0.000398 0Cr 1dx2y2 -0.004195 -0.001274 0.003797 -0.007167 0.004351 0.001653 0Cr 1dxy 0.001133 -0.000463 0.012110 0.000266 -0.009162 -0.005182 0Cr 2dz2 -0.001798 -0.009937 -0.055485 -0.032744 0.002885 -0.008303 0Cr 2dxz -0.000905 0.003155 0.009795 0.029954 -0.002735 0.022873 0Cr 2dyz -0.028380 -0.004525 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0.024180 0.000957 0.036510 0.008602 0Cr 1f0 0.000889 -0.004979 0.000855 -0.002158 0.010237 -0.006817 0Cr 1f+1 0.000047 -0.001209 0.000286 -0.005069 0.003061 -0.004890 0Cr 1f-1 0.000029 -0.005957 0.001660 0.001114 0.003822 0.015160 0Cr 1f+2 0.001880 -0.001699 0.001095 0.002717 0.011724 -0.010965 0Cr 1f-2 0.000340 -0.003125 0.000416 0.002859 0.007437 0.002545 0Cr 1f+3 0.003379 0.000763 -0.001791 -0.002180 -0.005576 0.006396 0Cr 1f-3 0.002060 -0.000864 0.004481 0.000100 -0.001287 -0.001540 1Cr 1s -0.002105 -0.000215 -0.000805 -0.000211 -0.000247 0.000650 1Cr 2s -0.008360 -0.000506 -0.002609 -0.000352 -0.000651 0.001869 1Cr 3s -0.045391 -0.004037 -0.016335 -0.003739 -0.004740 0.012746 1Cr 4s 0.126434 0.007448 0.040248 0.004003 0.010521 -0.031627 1Cr 5s -0.541609 -0.009671 -0.148344 0.024812 -0.046734 0.124629 1Cr 6s 0.123143 0.001335 0.035104 -0.002551 0.017962 -0.054917 1Cr 1pz -0.002254 0.000125 -0.000434 -0.000607 0.001132 -0.001962 1Cr 1px 0.005142 -0.000211 0.000956 -0.000425 0.000658 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0.000943 0.004959 0.001102 0.002075 0.010236 -0.006895 1Cr 1f+1 0.000031 0.001208 0.000784 0.005018 0.003061 -0.004770 1Cr 1f-1 0.000100 0.005942 0.001601 -0.001272 0.003815 0.015181 1Cr 1f+2 0.001931 0.001674 0.000840 -0.002803 0.011719 -0.010835 1Cr 1f-2 0.000396 0.003127 0.000161 -0.002885 0.007441 0.002595 1Cr 1f+3 0.003357 -0.000784 -0.001570 0.002369 -0.005580 0.006575 1Cr 1f-3 0.002066 0.000812 0.004447 -0.000522 -0.001293 -0.001416 2C 1s 0.001392 0.000841 -0.001894 -0.000941 0.001220 0.002419 2C 2s 0.001908 0.000774 -0.003021 -0.001295 0.002647 0.008769 2C 3s 0.001329 0.013116 0.014219 -0.001195 -0.026875 -0.178706 2C 4s -0.157667 -0.099084 0.145674 0.122157 0.081527 0.846092 2C 5s 0.062665 0.129233 -0.033269 -0.029317 0.153796 -0.711003 2C 1pz 0.007448 0.007953 -0.010495 -0.004821 -0.007073 -0.046688 2C 1px -0.000089 0.000527 0.006948 -0.002715 -0.002585 -0.011371 2C 1py -0.001814 -0.006204 0.001066 0.003718 -0.008228 -0.035957 2C 2pz -0.008700 0.018897 -0.117489 0.041786 0.202801 0.605347 2C 2px -0.262538 -0.134533 0.327819 0.193916 0.039516 -0.035363 2C 2py 0.091623 0.024618 -0.051839 -0.099209 -0.077070 0.299293 2C 3pz 0.000540 -0.019973 0.024105 -0.010666 0.012285 -0.100473 2C 3px -0.068553 -0.048864 0.008158 0.088220 0.005046 0.079158 2C 3py 0.040628 0.051829 -0.041828 -0.042046 0.058121 0.018277 2C 1dz2 -0.012122 -0.011331 0.017024 0.008427 -0.010590 -0.016532 2C 1dxz 0.028050 0.016349 -0.054641 -0.013252 -0.003051 0.011292 2C 1dyz 0.013868 0.007061 -0.011791 -0.012183 -0.006363 -0.017223 2C 1dx2y2 -0.010199 -0.018031 0.018013 0.007373 -0.026847 0.000106 2C 1dxy -0.006214 0.000480 0.003789 0.005817 0.006842 -0.003897 2C 2dz2 -0.033059 -0.033266 0.012595 0.036709 0.039199 0.076588 2C 2dxz 0.006279 0.005596 -0.050392 0.014124 0.037414 0.131621 2C 2dyz 0.078139 0.048118 -0.066927 -0.077765 -0.010550 0.147844 2C 2dx2y2 0.032885 0.001247 0.020999 -0.039176 -0.074311 -0.139161 2C 2dxy -0.142457 -0.079942 0.122629 0.128029 0.018507 -0.002982 2C 1f0 -0.049501 -0.048873 0.059725 0.044407 -0.017503 -0.010529 2C 1f+1 0.075860 0.053604 -0.061137 -0.075756 -0.017686 -0.038347 2C 1f-1 0.030423 0.025684 -0.014039 -0.036685 0.008230 0.034608 2C 1f+2 0.074922 0.059424 -0.068000 -0.067777 0.011659 0.008887 2C 1f-2 -0.012701 -0.010398 -0.022331 0.024578 0.006343 0.009082 2C 1f+3 -0.008605 -0.017418 -0.020409 0.020659 -0.011146 0.018633 2C 1f-3 -0.025693 -0.020503 0.016530 0.030169 -0.009895 -0.048150 3C 1s 0.004684 -0.002973 0.005680 -0.001893 -0.004630 0.000251 3C 2s 0.008156 -0.005254 0.009990 -0.003698 -0.012220 0.002175 3C 3s -0.069480 0.065000 -0.094495 0.054298 0.179806 -0.067399 3C 4s -0.296149 0.025370 -0.291190 -0.022025 -0.577492 0.369440 3C 5s 0.204602 -0.216104 0.288509 -0.011741 0.237430 -0.463229 3C 1pz 0.024532 -0.018319 0.030390 -0.010775 0.025311 -0.008391 3C 1px -0.030285 0.015257 -0.033670 0.007927 0.031198 -0.007389 3C 1py -0.021704 0.006046 -0.022720 0.001942 -0.034139 0.015100 3C 2pz 0.237026 -0.156915 0.332368 -0.112305 -0.453922 0.080545 3C 2px -0.370124 0.178045 -0.392987 0.127360 -0.040774 0.031933 3C 2py -0.239750 0.225227 -0.294403 0.187349 0.507266 -0.283259 3C 3pz -0.003185 0.062496 -0.043420 0.031530 0.040610 -0.026993 3C 3px 0.029794 -0.018404 0.056855 0.010058 -0.086437 0.011387 3C 3py 0.006792 0.050569 -0.018964 0.033140 -0.012467 0.066608 3C 1dz2 0.004181 -0.000560 0.004552 -0.001395 0.003376 0.004575 3C 1dxz 0.063284 -0.018183 0.062593 -0.008422 -0.006415 0.012086 3C 1dyz 0.040000 -0.028800 0.048140 -0.014526 -0.033244 0.000442 3C 1dx2y2 -0.020813 0.021660 -0.030970 0.015114 -0.007569 0.010367 3C 1dxy -0.062041 0.049191 -0.080389 0.027063 0.011545 0.012274 3C 2dz2 0.055749 0.041260 0.044564 0.025036 -0.022040 -0.028102 3C 2dxz 0.091306 -0.063880 0.104916 -0.039920 -0.164172 0.054641 3C 2dyz 0.034020 -0.006940 0.036843 0.012500 0.044253 -0.052493 3C 2dx2y2 -0.133416 0.117262 -0.169219 0.096872 0.122345 -0.052908 3C 2dxy -0.036159 0.006573 -0.068709 -0.010302 0.174056 -0.028373 3C 1f0 -0.044305 0.085813 -0.077140 0.057300 0.050990 -0.004903 3C 1f+1 0.006186 -0.071542 0.023887 -0.056233 0.041488 -0.002950 3C 1f-1 0.026050 -0.031887 0.036510 -0.020768 0.027161 -0.006755 3C 1f+2 0.065413 -0.052608 0.082030 -0.029387 0.017215 -0.020572 3C 1f-2 0.020119 0.005713 0.017784 0.009491 -0.022776 -0.002756 3C 1f+3 0.013035 0.076142 -0.011676 0.058005 0.034857 -0.004325 3C 1f-3 0.079259 -0.026726 0.083149 -0.013448 -0.036258 0.012420 4C 1s 0.000685 0.000085 -0.000680 -0.000883 -0.013744 -0.065641 4C 2s 0.000484 -0.000176 -0.000235 -0.001090 -0.021580 -0.103026 4C 3s -0.003448 -0.001896 -0.001750 0.004696 0.064807 0.404978 4C 4s -0.012231 0.019380 0.048987 0.026101 0.369141 1.385046 4C 5s -0.058958 -0.128201 0.059844 0.014341 -0.135396 0.030264 4C 1pz -0.043933 -0.025545 0.078623 0.030132 0.033296 0.147332 4C 1px 0.132695 0.070763 -0.232077 -0.086497 0.015759 0.042206 4C 1py 0.032685 0.016518 -0.051212 -0.022656 0.018421 0.101100 4C 2pz -0.218016 -0.153349 0.318278 0.117316 0.219169 1.327644 4C 2px 0.692351 0.505496 -1.159848 -0.381796 0.057624 0.201761 4C 2py 0.090528 0.102055 -0.247001 -0.003513 0.232866 0.773748 4C 3pz -0.017831 0.008487 0.030640 0.013564 0.124890 -0.107754 4C 3px 0.105451 -0.026196 -0.124054 -0.148865 0.038158 -0.067512 4C 3py 0.003324 -0.067891 0.000695 -0.031146 0.064988 -0.091712 4C 1dz2 -0.126732 -0.089741 0.164715 0.097384 -0.053899 -0.147455 4C 1dxz 0.232739 0.147829 -0.295466 -0.187892 -0.058823 -0.256516 4C 1dyz 0.075771 0.070435 -0.049843 -0.075322 0.023404 0.035053 4C 1dx2y2 0.120530 0.090453 -0.076309 -0.125676 0.073363 0.423245 4C 1dxy -0.062711 -0.073055 -0.067948 0.108457 0.048031 0.233388 4C 2dz2 -0.050917 -0.076232 0.111633 0.013613 -0.003851 -0.217844 4C 2dxz 0.027324 0.090138 -0.112744 0.028240 -0.009236 -0.253516 4C 2dyz 0.023591 0.007398 0.000272 -0.029535 -0.030416 -0.102865 4C 2dx2y2 0.000823 0.004902 -0.012126 0.005520 0.119041 0.314898 4C 2dxy 0.007969 0.054700 -0.100531 0.043690 0.046114 0.126681 4C 1f0 -0.094638 -0.076953 0.008408 0.121013 -0.008140 -0.121078 4C 1f+1 0.092347 0.085931 -0.023655 -0.107079 -0.027253 -0.259715 4C 1f-1 0.090924 0.069907 -0.041655 -0.105396 -0.015213 -0.057450 4C 1f+2 0.020926 0.024660 0.060259 -0.056841 0.048042 0.217955 4C 1f-2 -0.111173 -0.094318 0.085925 0.108456 -0.026710 0.030514 4C 1f+3 -0.254835 -0.176260 0.234359 0.241065 0.040640 0.018081 4C 1f-3 -0.106096 -0.093347 0.132873 0.075789 -0.083863 -0.175924 5C 1s -0.000265 -0.000270 -0.000194 -0.000265 0.066217 -0.018359 5C 2s -0.001808 0.000400 -0.001729 0.000044 0.103360 -0.028856 5C 3s 0.009683 -0.037302 0.007934 -0.026782 -0.347838 0.139564 5C 4s -0.064756 0.210395 -0.068356 0.178015 -1.638950 0.264209 5C 5s -0.074529 0.166075 -0.122216 0.018062 0.110925 0.138053 5C 1pz -0.094341 0.052764 -0.110868 0.039511 -0.103217 0.023508 5C 1px 0.259601 -0.116178 0.292064 -0.090215 -0.083415 0.015341 5C 1py 0.058476 -0.031600 0.070241 -0.023610 0.135661 -0.037843 5C 2pz -0.365342 0.140510 -0.374247 0.009136 -0.876790 0.372397 5C 2px 1.290135 -0.792648 1.501736 -0.373023 -0.596268 0.111112 5C 2py 0.181246 -0.094341 0.146636 -0.028840 1.142378 -0.342255 5C 3pz -0.020753 -0.039170 0.005452 0.026055 -0.030270 -0.128493 5C 3px 0.074414 0.035869 0.108868 -0.124375 0.054635 -0.062176 5C 3py -0.003244 -0.020046 -0.003671 -0.023241 -0.004479 0.143996 5C 1dz2 -0.120711 0.143804 -0.166379 0.097547 0.228104 -0.038256 5C 1dxz 0.181779 -0.256658 0.250501 -0.188399 0.262655 -0.065957 5C 1dyz 0.123004 -0.040972 0.134349 -0.028495 0.165314 -0.052803 5C 1dx2y2 0.164664 -0.081202 0.183957 -0.062571 -0.409655 0.124568 5C 1dxy -0.227282 -0.033094 -0.221097 -0.032767 -0.107689 0.039997 5C 2dz2 -0.095436 0.093727 -0.117674 0.029576 0.174298 -0.072725 5C 2dxz 0.045386 -0.054597 0.042625 0.032183 0.246806 -0.140273 5C 2dyz 0.073791 -0.105202 0.108078 -0.020870 0.005886 0.040228 5C 2dx2y2 0.136919 -0.085542 0.176709 0.008978 -0.377026 0.042876 5C 2dxy -0.083701 0.059551 -0.103887 -0.071038 -0.137611 0.088984 5C 1f0 0.081361 0.123632 0.049200 0.111773 0.083419 -0.046605 5C 1f+1 -0.061505 -0.107165 -0.027918 -0.082386 0.205246 -0.089470 5C 1f-1 0.010892 -0.061091 0.027584 -0.039274 0.006456 -0.008303 5C 1f+2 -0.102021 -0.016469 -0.105511 -0.029455 -0.053858 0.047747 5C 1f-2 -0.090006 0.110554 -0.116111 0.068589 -0.188151 0.045316 5C 1f+3 -0.154218 0.259033 -0.225271 0.180467 0.220370 -0.040411 5C 1f-3 -0.083819 0.131725 -0.106543 0.104484 -0.219547 0.015111 6C 1s 0.000270 -0.000275 0.000169 -0.000285 -0.066186 0.017827 6C 2s 0.001825 0.000367 0.001735 -0.000121 -0.103313 0.028030 6C 3s -0.009907 -0.037208 -0.010769 -0.025920 0.347835 -0.137814 6C 4s 0.065610 0.209609 0.086681 0.170986 1.637444 -0.246510 6C 5s 0.076638 0.164552 0.124675 0.006431 -0.110943 -0.139180 6C 1pz -0.094909 -0.051050 -0.114677 -0.029037 -0.103171 0.022626 6C 1px 0.260990 0.111515 0.300616 0.062737 -0.083345 0.014635 6C 1py 0.058825 0.030524 0.072502 0.016971 0.135590 -0.036671 6C 2pz -0.367799 -0.134210 -0.374781 0.025297 -0.876568 0.366212 6C 2px 1.300054 0.769402 1.538273 0.231948 -0.595991 0.107580 6C 2py 0.182355 0.091531 0.149503 0.015597 1.141999 -0.334144 6C 3pz -0.020099 0.039381 0.003223 -0.026644 -0.030550 -0.127738 6C 3px 0.073549 -0.037451 0.120466 0.113694 0.054516 -0.061695 6C 3py -0.003400 0.020184 -0.001399 0.023568 -0.004084 0.142986 6C 1dz2 0.121858 0.141558 0.176216 0.081595 -0.227973 0.036340 6C 1dxz -0.183552 -0.253330 -0.269577 -0.164257 -0.262522 0.063758 6C 1dyz -0.123612 -0.038784 -0.136933 -0.015933 -0.165246 0.051353 6C 1dx2y2 -0.165596 -0.078266 -0.189970 -0.045244 0.409449 -0.121249 6C 1dxy 0.228011 -0.037130 0.217010 -0.053061 0.107667 -0.039047 6C 2dz2 0.096532 0.091985 0.120786 0.018528 -0.174233 0.071247 6C 2dxz -0.046266 -0.053855 -0.039687 0.035868 -0.246717 0.138368 6C 2dyz -0.075049 -0.103774 -0.110451 -0.010621 -0.005724 -0.041333 6C 2dx2y2 -0.138462 -0.082897 -0.175862 0.025490 0.376882 -0.040017 6C 2dxy 0.085132 0.057954 0.097025 -0.080350 0.137608 -0.088092 6C 1f0 0.081262 -0.125028 0.037437 -0.115757 0.083405 -0.045855 6C 1f+1 -0.061296 0.108197 -0.019196 0.084529 0.205139 -0.087759 6C 1f-1 0.011244 0.060881 0.031686 0.036521 0.006462 -0.008297 6C 1f+2 -0.102450 0.018324 -0.102210 0.039119 -0.053843 0.047236 6C 1f-2 -0.090907 -0.108944 -0.123083 -0.057508 -0.188036 0.043583 6C 1f+3 -0.156010 -0.256170 -0.243681 -0.158670 0.220256 -0.038526 6C 1f-3 -0.084604 -0.130270 -0.117156 -0.094168 -0.219414 0.013272 7C 1s -0.000678 0.000088 0.000592 -0.000950 0.013740 0.065160 7C 2s -0.000479 -0.000171 0.000125 -0.001113 0.021573 0.102270 7C 3s 0.003428 -0.001919 0.002187 0.004532 -0.064917 -0.403039 7C 4s 0.012120 0.019543 -0.046107 0.030797 -0.368347 -1.370313 7C 5s 0.057590 -0.128446 -0.059097 0.020444 0.135433 -0.031182 7C 1pz -0.043480 0.025259 0.075668 -0.037824 0.033282 0.146096 7C 1px 0.131426 -0.069929 -0.223562 0.109241 0.015745 0.041890 7C 1py 0.032372 -0.016375 -0.048983 0.027684 0.018405 0.100282 7C 2pz -0.215738 0.152695 0.307010 -0.148903 0.219143 1.319958 7C 2px 0.684760 -0.502000 -1.123194 0.496118 0.057645 0.201231 7C 2py 0.089462 -0.100556 -0.246907 0.027669 0.232839 0.769169 7C 3pz -0.017851 -0.008511 0.029017 -0.016680 0.125177 -0.105254 7C 3px 0.104607 0.026003 -0.108942 0.160990 0.038148 -0.067004 7C 3py 0.003764 0.067947 0.004032 0.030910 0.065200 -0.090107 7C 1dz2 0.125165 -0.089641 -0.155312 0.113652 0.053871 0.146297 7C 1dxz -0.229988 0.147728 0.277225 -0.217087 0.058796 0.254435 7C 1dyz -0.074532 0.070969 0.042701 -0.080377 -0.023397 -0.034700 7C 1dx2y2 -0.118743 0.091314 0.064235 -0.133421 -0.073330 -0.420091 7C 1dxy 0.061183 -0.074812 0.078201 0.102124 -0.047997 -0.231665 7C 2dz2 0.050049 -0.075794 -0.110559 0.024643 0.003945 0.217105 7C 2dxz -0.026617 0.089429 0.115823 0.017003 0.009191 0.251907 7C 2dyz -0.023338 0.007691 -0.003184 -0.029592 0.030484 0.103153 7C 2dx2y2 -0.000826 0.004711 0.012756 0.004381 -0.118986 -0.312542 7C 2dxy -0.007729 0.053797 0.105006 0.033788 -0.046082 -0.125480 7C 1f0 -0.093019 0.078241 -0.003181 -0.122123 -0.008136 -0.120152 7C 1f+1 0.090725 -0.087030 -0.013465 0.109668 -0.027226 -0.257789 7C 1f-1 0.089482 -0.070761 -0.031519 0.109683 -0.015188 -0.056927 7C 1f+2 0.020272 -0.025686 0.065676 0.051077 0.048002 0.216237 7C 1f-2 -0.109464 0.094933 0.075565 -0.117077 -0.026698 0.030457 7C 1f+3 -0.251423 0.177215 0.211095 -0.264462 0.040611 0.017784 7C 1f-3 -0.104642 0.093339 0.125690 -0.088958 -0.083822 -0.174479 8C 1s -0.004718 -0.002886 -0.005864 -0.001356 0.004628 -0.000208 8C 2s -0.008214 -0.005103 -0.010351 -0.002751 0.012214 -0.002074 8C 3s 0.070022 0.063686 0.099885 0.045192 -0.179799 0.066465 8C 4s 0.297565 0.020110 0.288245 -0.048607 0.577743 -0.368296 8C 5s -0.208072 -0.211947 -0.290358 0.015375 -0.236974 0.461986 8C 1pz 0.024729 0.017865 0.031452 0.007900 0.025306 -0.008247 8C 1px -0.030495 -0.014713 -0.034432 -0.004766 0.031189 -0.007165 8C 1py -0.021827 -0.005659 -0.022875 0.000167 -0.034133 0.014905 8C 2pz 0.238889 0.152233 0.343238 0.080487 -0.453875 0.078160 8C 2px -0.372241 -0.171582 -0.405233 -0.090490 -0.040886 0.032223 8C 2py -0.241607 -0.220909 -0.313161 -0.159076 0.507315 -0.280870 8C 3pz -0.003564 -0.062236 -0.046673 -0.027195 0.040514 -0.026361 8C 3px 0.030123 0.017680 0.055750 -0.015436 -0.086473 0.011422 8C 3py 0.006477 -0.050591 -0.022467 -0.031122 -0.012384 0.066004 8C 1dz2 -0.004190 -0.000484 -0.004675 -0.000967 -0.003376 -0.004598 8C 1dxz -0.063635 -0.017083 -0.063340 -0.002611 0.006421 -0.012072 8C 1dyz -0.040332 -0.028066 -0.049578 -0.009985 0.033217 -0.000126 8C 1dx2y2 0.021001 0.021251 0.032470 0.012142 0.007565 -0.010278 8C 1dxy 0.062587 0.048021 0.083071 0.019431 -0.011544 -0.012334 8C 2dz2 -0.055752 0.042228 -0.041754 0.029040 0.022013 0.028311 8C 2dxz -0.091979 -0.062242 -0.108874 -0.030011 0.164150 -0.053661 8C 2dyz -0.034294 -0.006305 -0.035539 0.015847 -0.044307 0.052703 8C 2dx2y2 0.134426 0.114821 0.178850 0.080651 -0.122332 0.052298 8C 2dxy 0.036542 0.005675 0.067523 -0.016856 -0.174030 0.027427 8C 1f0 -0.044929 -0.084911 -0.082983 -0.049787 0.050977 -0.004590 8C 1f+1 0.006489 0.071418 0.029707 0.053744 0.041464 -0.002632 8C 1f-1 0.026309 0.031395 0.038603 0.017269 0.027153 -0.006574 8C 1f+2 0.065961 0.051399 0.084947 0.021625 0.017219 -0.020518 8C 1f-2 0.020229 -0.006071 0.016781 -0.011089 -0.022752 -0.003030 8C 1f+3 0.012742 -0.076307 -0.017734 -0.056592 0.034838 -0.003983 8C 1f-3 0.079708 0.025317 0.084363 0.005698 -0.036245 0.012144 9C 1s -0.001377 0.000838 0.001802 -0.001128 -0.001220 -0.002392 9C 2s -0.001892 0.000765 0.002893 -0.001592 -0.002647 -0.008697 9C 3s -0.001204 0.013286 -0.014230 0.000140 0.026922 0.178022 9C 4s 0.155930 -0.099494 -0.133912 0.136846 -0.081813 -0.844508 9C 5s -0.061202 0.129588 0.031540 -0.032768 -0.154057 0.707291 9C 1pz 0.007339 -0.007939 -0.010048 0.005858 -0.007077 -0.046441 9C 1px -0.000113 -0.000609 0.007202 0.002045 -0.002585 -0.011294 9C 1py -0.001723 0.006234 0.000728 -0.003820 -0.008229 -0.035777 9C 2pz -0.008626 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0.009650 0.002263 -0.002685 0.016814 2C 1f+3 0.005914 0.029578 -0.020897 0.002696 -0.001300 0.018527 2C 1f-3 -0.025195 0.015626 -0.001073 0.001765 0.028785 0.006981 3C 1s 0.004394 0.000408 0.000511 -0.000408 0.001641 0.000244 3C 2s 0.010193 0.001058 -0.000251 -0.000403 0.003488 0.000123 3C 3s -0.081321 -0.016277 0.055289 -0.001303 0.008317 0.021010 3C 4s 0.038224 0.027116 -0.387517 -0.030318 -0.173147 -0.113834 3C 5s -0.176714 -0.181227 0.410417 -0.486324 -0.159834 -0.048460 3C 1pz -0.013582 0.003615 0.012316 -0.000107 -0.000823 -0.000401 3C 1px -0.021935 0.004933 -0.000319 0.004729 -0.006446 -0.003046 3C 1py 0.018698 0.008169 -0.009862 -0.001198 0.003845 -0.004068 3C 2pz 0.211408 0.052804 -0.199712 -0.010684 0.030560 -0.065550 3C 2px -0.051712 -0.009448 -0.149382 -0.059827 -0.064906 -0.058158 3C 2py -0.200904 0.019330 0.074408 0.031647 0.013328 0.027213 3C 3pz -0.072485 -0.035397 0.033798 -0.072628 -0.037993 0.013361 3C 3px -0.008136 0.008291 0.055051 0.016948 -0.020059 -0.022856 3C 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0.019519 -0.003560 0.020404 0.006598 3C 1f+3 -0.035565 -0.044458 -0.006771 0.005031 -0.016210 0.026832 3C 1f-3 0.027756 -0.020861 0.020039 -0.007765 0.009919 0.018941 4C 1s -0.039986 0.000094 -0.020573 0.002359 0.042269 -0.004661 4C 2s -0.063011 -0.000185 -0.034183 0.003772 0.063593 -0.006876 4C 3s 0.191175 0.002896 0.200660 0.002101 0.037200 -0.029013 4C 4s 1.072232 0.013531 0.234078 -0.120502 -2.294985 0.373277 4C 5s -0.111838 0.018908 0.189855 -0.030522 -0.231108 0.003252 4C 1pz 0.103853 0.002008 0.050201 0.003511 -0.086140 0.005833 4C 1px 0.025147 -0.002465 0.008627 -0.046703 -0.043532 0.010031 4C 1py 0.068043 -0.001759 0.032779 -0.016514 -0.065879 0.007447 4C 2pz 0.626656 -0.081834 0.475297 0.028199 -0.908571 0.039940 4C 2px 0.032808 0.288346 -0.045133 -0.069780 -0.087520 0.226244 4C 2py 0.370761 0.087385 0.394996 -0.026187 -0.559191 0.151709 4C 3pz -0.134862 -0.007435 -0.241773 0.275357 0.395526 -0.018399 4C 3px -0.041230 0.026598 -0.030236 -0.104962 -0.006205 -0.054501 4C 3py 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34O 2dxz 0.034791 -0.029949 -0.022492 -0.040634 0.001540 0.051627 34O 2dyz -0.033720 -0.060884 0.049919 -0.009622 -0.034506 0.002925 34O 2dx2y2 -0.257085 0.088003 -0.111922 -0.006413 -0.119631 0.003973 34O 2dxy 0.047795 -0.035195 -0.011794 0.015557 0.020283 0.040337 34O 1f0 0.020764 0.038531 0.056024 0.034666 0.016792 -0.050473 34O 1f+1 0.197994 0.031943 0.007708 0.025666 0.044186 -0.043795 34O 1f-1 -0.052941 0.000981 0.001100 -0.004272 -0.007141 -0.010060 34O 1f+2 -0.060004 -0.043363 -0.074945 -0.034052 -0.026170 0.054074 34O 1f-2 -0.040315 0.001699 0.034172 0.022253 -0.024117 -0.021603 34O 1f+3 0.206626 -0.009918 0.112730 0.034223 0.074687 -0.057935 34O 1f-3 -0.197399 0.054697 -0.043361 -0.000071 -0.045974 -0.032433 35O 1s -0.003653 -0.000090 0.002563 0.001577 0.003758 0.001306 35O 2s -0.016079 0.000297 0.010074 0.005600 0.017282 0.005145 35O 3s 0.286515 -0.016361 -0.153790 -0.069523 -0.331524 -0.087748 35O 4s -0.854359 0.093963 0.431517 0.136131 1.042708 0.277653 35O 5s -0.065186 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-0.001571 -0.000073 0.002287 0.003953 0.003190 2C 1py 0.007615 0.003446 0.001711 -0.004260 0.010728 0.003486 2C 2pz 0.008532 -0.090733 -0.053501 0.012940 0.046155 -0.262750 2C 2px -0.015316 0.019205 -0.088563 -0.083397 -0.005729 -0.050930 2C 2py 0.193357 -0.176397 -0.025651 0.224848 -0.038925 -0.057565 2C 3pz 0.017511 -0.027521 -0.150550 -0.096961 -0.028664 0.056225 2C 3px -0.005703 -0.019742 0.081121 -0.017197 0.002754 0.086275 2C 3py -0.026120 -0.001817 -0.065558 -0.086489 0.033964 0.061060 2C 1dz2 0.015840 -0.011558 -0.000705 0.005738 0.003756 0.003055 2C 1dxz 0.014004 -0.009541 -0.007151 0.003457 -0.011897 0.001199 2C 1dyz 0.010204 -0.007840 -0.004407 -0.006410 0.010082 0.001047 2C 1dx2y2 0.028180 -0.016275 0.003900 0.030642 -0.018514 0.013170 2C 1dxy -0.004521 0.004215 -0.008151 -0.011666 0.001213 -0.004367 2C 2dz2 0.019806 0.003404 -0.013355 0.006676 0.044519 -0.057874 2C 2dxz 0.017023 0.013004 -0.016010 -0.009010 -0.028331 -0.038042 2C 2dyz 0.055683 -0.068998 -0.007387 0.092124 -0.008310 -0.035465 2C 2dx2y2 0.078483 0.009654 0.001295 0.025963 0.000720 0.044650 2C 2dxy -0.013799 0.008517 -0.012985 -0.051026 -0.021758 -0.011935 2C 1f0 0.044899 0.005406 0.003154 0.025758 0.008414 0.008090 2C 1f+1 -0.001927 -0.027938 -0.005259 0.002839 -0.006170 0.003706 2C 1f-1 -0.015993 -0.011745 0.008147 0.011699 0.010401 -0.002597 2C 1f+2 -0.034621 -0.001343 0.001453 -0.012181 -0.011602 0.001232 2C 1f-2 0.014063 0.007888 -0.014181 -0.017131 -0.010410 -0.013075 2C 1f+3 0.037552 -0.005525 -0.011181 0.007735 -0.028306 -0.001574 2C 1f-3 0.013886 0.010251 -0.007881 -0.011676 0.000848 0.004796 3C 1s -0.001500 0.000585 -0.001232 -0.000551 0.000765 0.000376 3C 2s -0.002494 0.000512 -0.000803 -0.003204 0.001137 -0.000821 3C 3s -0.006416 0.055768 -0.069630 0.049624 0.024365 0.066877 3C 4s 0.156742 -0.368249 0.465912 -0.139963 -0.019609 -0.461728 3C 5s 0.057733 -0.158352 -0.474228 0.880244 0.351255 0.319043 3C 1pz 0.000476 -0.002438 -0.007100 0.004244 0.000169 0.009903 3C 1px 0.000998 0.001022 0.000819 0.001229 -0.009286 0.003460 3C 1py -0.001150 -0.005315 0.005543 -0.012382 0.006921 -0.005014 3C 2pz -0.066349 -0.146942 0.158384 -0.021830 -0.059229 -0.235911 3C 2px 0.044131 -0.089356 0.053740 0.007580 -0.022324 -0.156155 3C 2py -0.153657 0.253308 -0.211584 0.188160 -0.063448 0.225559 3C 3pz 0.016126 -0.027221 -0.000011 0.041545 0.042040 0.029687 3C 3px -0.015656 -0.005885 0.075648 0.069704 -0.030763 0.100186 3C 3py 0.016260 0.007831 0.036581 -0.083799 -0.009039 -0.009687 3C 1dz2 0.006795 -0.004895 -0.000264 -0.009385 0.006409 0.006211 3C 1dxz 0.026606 -0.012272 -0.004561 -0.003645 0.017091 0.001122 3C 1dyz -0.015642 0.009498 -0.012139 -0.001931 0.013336 0.004307 3C 1dx2y2 0.011410 0.000466 -0.006726 -0.012569 0.014070 0.005389 3C 1dxy 0.013438 0.007518 0.005163 -0.019830 0.003447 0.010161 3C 2dz2 -0.017045 0.024277 0.012640 0.017956 -0.042650 -0.026065 3C 2dxz 0.040065 -0.010423 0.021935 -0.027073 0.031702 -0.053967 3C 2dyz -0.059100 0.060411 -0.075807 0.047656 0.033016 0.085210 3C 2dx2y2 0.013417 0.065519 -0.043098 0.061494 -0.001491 0.032901 3C 2dxy 0.055854 0.051777 -0.028664 -0.008753 -0.025580 0.049134 3C 1f0 0.044546 0.019325 -0.003627 -0.006057 -0.008485 0.002857 3C 1f+1 -0.011150 -0.024785 0.010561 -0.006960 0.001147 0.006699 3C 1f-1 -0.012633 -0.010193 -0.005380 0.008550 0.010353 0.006400 3C 1f+2 -0.020252 0.004465 -0.020038 0.026861 0.015598 0.000925 3C 1f-2 -0.002362 0.013908 -0.021631 0.001371 0.015778 0.011778 3C 1f+3 0.044772 0.012874 -0.005579 0.012755 0.003495 -0.012413 3C 1f-3 0.018184 -0.001097 -0.016849 0.001091 0.034522 -0.003843 4C 1s 0.008894 -0.002620 -0.010042 -0.015964 0.011731 0.016468 4C 2s 0.012633 -0.004129 -0.016948 -0.024785 0.018370 0.027740 4C 3s 0.079166 0.016887 -0.005612 0.006941 -0.017089 -0.021454 4C 4s -0.737963 -0.055151 0.637536 0.759950 -0.530994 -1.000446 4C 5s -0.014739 -0.056740 0.212046 0.488732 -0.007052 -0.146316 4C 1pz -0.018299 0.030008 0.026885 0.037873 -0.031981 -0.018837 4C 1px -0.016082 -0.034553 0.018860 0.002484 0.004307 -0.042361 4C 1py -0.016361 0.002583 0.024585 0.022381 -0.012860 -0.026747 4C 2pz -0.039942 -0.215851 0.104552 0.407549 -0.171798 -0.513169 4C 2px -0.067553 -0.071913 0.191237 0.137140 -0.108512 -0.240220 4C 2py -0.148813 -0.042588 0.129184 0.183890 -0.086607 -0.395845 4C 3pz -0.052907 -0.147605 -0.427774 -0.440301 0.012729 0.192670 4C 3px 0.067642 0.045310 -0.029250 0.213296 0.329319 0.037522 4C 3py 0.047676 -0.098010 -0.247550 -0.052298 0.069570 0.141253 4C 1dz2 0.074946 -0.008835 -0.045571 -0.019085 0.024723 0.057003 4C 1dxz 0.008145 -0.065560 -0.020218 -0.078700 0.028618 0.052885 4C 1dyz -0.051121 -0.014483 0.016818 -0.010622 0.008039 -0.020264 4C 1dx2y2 -0.095032 -0.020217 0.086136 0.139619 -0.090928 -0.104907 4C 1dxy 0.019779 0.032011 0.037392 0.049540 -0.062510 -0.097903 4C 2dz2 0.010834 0.109425 0.021287 -0.096456 0.138091 0.101943 4C 2dxz -0.020133 0.069124 -0.050185 -0.201049 -0.026660 0.094678 4C 2dyz -0.115901 0.023857 0.071783 0.017172 -0.027490 0.117946 4C 2dx2y2 -0.146262 -0.051717 0.056565 0.098765 -0.053120 -0.207722 4C 2dxy 0.015797 0.072445 -0.025226 0.026293 -0.131241 -0.103863 4C 1f0 0.082937 0.052380 -0.042054 -0.077878 0.038765 -0.001365 4C 1f+1 -0.043081 0.002765 -0.018363 -0.120897 0.099424 0.070855 4C 1f-1 -0.019499 -0.055685 0.001615 -0.014373 0.041661 0.026890 4C 1f+2 -0.094513 -0.011454 0.050203 0.085602 -0.024455 -0.046669 4C 1f-2 0.095017 -0.006954 -0.011180 0.038385 -0.044512 0.003355 4C 1f+3 0.035740 0.113420 -0.017222 -0.045625 0.047609 -0.030216 4C 1f-3 0.129307 -0.038776 -0.040559 0.009639 0.019782 0.082850 5C 1s 0.007674 -0.003139 0.001371 0.016508 -0.012686 0.010918 5C 2s 0.010691 -0.004829 0.002521 0.025535 -0.019696 0.018256 5C 3s 0.073531 -0.019907 0.050113 0.004686 -0.002792 -0.043660 5C 4s -0.661456 0.159670 -0.326845 -0.822802 0.684232 -0.533088 5C 5s -0.029647 -0.054302 0.377839 -0.476981 -0.042898 -0.201393 5C 1pz -0.008131 0.019362 -0.018503 -0.023946 0.023066 -0.003882 5C 1px -0.022714 0.007398 0.005577 -0.022535 0.004174 -0.013213 5C 1py 0.013259 -0.022393 0.020149 0.030358 -0.024659 0.006506 5C 2pz -0.024332 -0.199130 0.084755 -0.315080 0.179706 -0.320457 5C 2px 0.019172 -0.204330 0.290121 -0.253736 0.123947 -0.351504 5C 2py 0.161669 0.161040 -0.161987 0.317025 -0.142797 0.450577 5C 3pz -0.070142 -0.079030 0.028449 0.352021 0.043493 0.070037 5C 3px 0.082179 -0.064484 0.099601 -0.161274 -0.247924 -0.002249 5C 3py 0.026856 0.149695 -0.085879 -0.273118 -0.088602 -0.107189 5C 1dz2 0.093590 -0.004812 -0.013746 0.040974 -0.033203 0.045217 5C 1dxz -0.015267 -0.070906 0.035593 0.067974 -0.035287 0.054543 5C 1dyz 0.018307 0.005309 0.013280 0.050841 -0.032104 0.032506 5C 1dx2y2 -0.044452 0.015838 -0.001559 -0.129952 0.105274 -0.072171 5C 1dxy -0.065405 -0.019871 -0.003752 -0.055951 0.011857 0.002116 5C 2dz2 0.076476 0.088650 -0.013949 0.112841 -0.140873 0.021187 5C 2dxz -0.056117 0.026843 -0.045934 0.178288 -0.054842 0.120546 5C 2dyz 0.111785 -0.125373 0.080819 0.049150 0.020163 -0.111574 5C 2dx2y2 -0.054498 -0.065959 0.048613 -0.085471 0.132075 -0.245744 5C 2dxy -0.087118 -0.103420 0.126268 -0.102450 -0.046762 -0.072864 5C 1f0 0.076029 0.072581 -0.031375 0.067504 -0.015670 -0.015698 5C 1f+1 -0.095159 -0.007867 0.031352 0.112592 -0.114414 0.038692 5C 1f-1 -0.049176 -0.003321 0.006525 0.002562 0.004547 0.016833 5C 1f+2 -0.005000 -0.030325 -0.001854 -0.073666 0.046940 0.021252 5C 1f-2 -0.031545 0.047404 -0.019102 -0.070619 0.031007 -0.031396 5C 1f+3 0.150190 0.038542 -0.019994 0.061702 -0.065441 0.031140 5C 1f-3 -0.057069 0.083037 -0.015220 -0.006689 -0.000402 -0.062883 6C 1s -0.008370 0.003137 0.001336 -0.016523 0.012693 0.010847 6C 2s -0.011778 0.004828 0.002468 -0.025558 0.019707 0.018145 6C 3s -0.077444 0.019987 0.049983 -0.004739 0.002886 -0.044105 6C 4s 0.717966 -0.159954 -0.324813 0.823860 -0.685021 -0.527001 6C 5s 0.028802 0.055337 0.378238 0.476612 0.042584 -0.200281 6C 1pz -0.009958 0.019409 0.018416 -0.023960 0.023121 0.003728 6C 1px -0.023122 0.007358 -0.005661 -0.022610 0.004097 0.013118 6C 1py 0.015354 -0.022437 -0.020037 0.030385 -0.024698 -0.006328 6C 2pz -0.031087 -0.199413 -0.084477 -0.315392 0.179803 0.319943 6C 2px 0.022527 -0.204961 -0.289858 -0.253409 0.123958 0.350753 6C 2py 0.167140 0.161647 0.161988 0.317103 -0.142769 -0.449715 6C 3pz -0.057792 -0.079353 -0.027941 0.352212 0.042950 -0.069971 6C 3px 0.098251 -0.064603 -0.099513 -0.160996 -0.248174 0.002519 6C 3py 0.009199 0.150057 0.085117 -0.273213 -0.088005 0.106493 6C 1dz2 -0.095508 0.004678 -0.013904 -0.041031 0.033138 0.044870 6C 1dxz 0.011345 0.071010 0.035317 -0.067933 0.035401 0.054177 6C 1dyz -0.020310 -0.005263 0.013233 -0.050890 0.032161 0.032328 6C 1dx2y2 0.049950 -0.015797 -0.001322 0.130107 -0.105320 -0.071655 6C 1dxy 0.065657 0.019850 -0.003719 0.056011 -0.011889 0.002201 6C 2dz2 -0.077671 -0.088579 -0.013833 -0.113041 0.140898 0.021010 6C 2dxz 0.053821 -0.026977 -0.045979 -0.178380 0.054886 0.120398 6C 2dyz -0.120068 0.125441 0.080296 -0.049294 -0.020043 -0.112124 6C 2dx2y2 0.054253 0.066137 0.048622 0.085323 -0.131984 -0.244697 6C 2dxy 0.085742 0.103902 0.126133 0.102545 0.046919 -0.072958 6C 1f0 0.075456 0.072683 0.031260 0.067670 -0.015642 0.015602 6C 1f+1 -0.089650 -0.008056 -0.031315 0.112667 -0.114617 -0.038580 6C 1f-1 -0.049297 -0.003395 -0.006552 0.002517 0.004511 -0.016831 6C 1f+2 -0.007309 -0.030323 0.001891 -0.073811 0.047019 -0.021220 6C 1f-2 -0.033857 0.047489 0.018862 -0.070633 0.031067 0.031129 6C 1f+3 0.150450 0.038677 0.020080 0.061876 -0.065316 -0.030746 6C 1f-3 -0.061362 0.082935 0.014870 -0.006593 -0.000379 0.062340 7C 1s -0.008187 0.002586 -0.010063 0.015995 -0.011746 0.016381 7C 2s -0.011517 0.004073 -0.016980 0.024836 -0.018393 0.027601 7C 3s -0.076575 -0.016879 -0.005607 -0.006812 0.017046 -0.021665 7C 4s 0.687599 0.057137 0.638233 -0.762448 0.531895 -0.994716 7C 5s 0.017166 0.057245 0.211612 -0.488688 0.007390 -0.144810 7C 1pz -0.015682 0.029915 -0.026994 0.037905 -0.032113 0.018632 7C 1px -0.016549 -0.034592 -0.018811 0.002712 0.004541 0.042256 7C 1py -0.015115 0.002519 -0.024623 0.022478 -0.012835 0.026608 7C 2pz -0.032857 -0.216435 -0.103925 0.407788 -0.172244 0.511454 7C 2px -0.068468 -0.072345 -0.191167 0.138159 -0.107870 0.239689 7C 2py -0.146750 -0.042904 -0.129274 0.184213 -0.086362 0.394722 7C 3pz -0.073554 -0.146302 0.427861 -0.440702 0.013573 -0.191725 7C 3px 0.056698 0.045543 0.029455 0.213288 0.329410 -0.037823 7C 3py 0.032046 -0.097195 0.247932 -0.052533 0.070038 -0.140532 7C 1dz2 -0.073797 0.008707 -0.045708 0.019222 -0.024598 0.056722 7C 1dxz -0.004336 0.065516 -0.020404 0.078641 -0.028903 0.052475 7C 1dyz 0.051628 0.014535 0.016834 0.010599 -0.008089 -0.020209 7C 1dx2y2 0.090494 0.020554 0.086171 -0.139896 0.091046 -0.104272 7C 1dxy -0.024416 -0.031914 0.037535 -0.049763 0.062477 -0.097521 7C 2dz2 -0.012564 -0.109365 0.021597 0.096517 -0.137960 0.101820 7C 2dxz 0.020876 -0.069359 -0.049852 0.201048 0.026615 0.094160 7C 2dyz 0.110529 -0.023695 0.071912 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0.003076 1Cr 1f-1 -0.002182 0.021377 0.000852 -0.004049 0.010024 -0.033159 1Cr 1f+2 0.009983 0.009502 -0.005533 -0.000372 -0.010177 -0.035582 1Cr 1f-2 0.005218 0.008311 -0.006510 -0.002593 0.001649 -0.052772 1Cr 1f+3 -0.009395 0.009757 -0.012491 -0.013754 0.008238 0.037198 1Cr 1f-3 -0.003988 -0.008613 -0.006980 -0.006876 0.001476 -0.019941 2C 1s -0.000824 -0.000021 0.000061 -0.000353 0.000029 0.000682 2C 2s -0.001909 -0.000816 0.000367 0.000465 -0.000660 -0.000515 2C 3s -0.024411 0.032284 0.014926 -0.051716 0.036936 0.121988 2C 4s 0.092155 -0.071316 -0.059835 0.282395 -0.178964 -0.717995 2C 5s -0.043383 0.787768 -0.200334 -0.578642 0.238354 0.380380 2C 1pz 0.004223 0.002292 -0.000352 -0.004842 0.006230 0.011932 2C 1px 0.003520 -0.000204 -0.001764 0.002739 -0.000424 0.000408 2C 1py 0.003919 -0.003217 -0.000621 -0.004880 0.001396 0.010489 2C 2pz -0.081612 0.014440 -0.010214 0.070933 -0.086439 -0.457990 2C 2px -0.014619 -0.023720 -0.007507 0.006444 -0.031589 -0.098590 2C 2py 0.106281 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0.011865 -0.004003 0.000810 2C 1f-1 0.006028 -0.001787 0.002006 0.008630 -0.018032 -0.021851 2C 1f+2 -0.013960 0.021470 0.000852 -0.009113 0.003832 0.018709 2C 1f-2 -0.010283 0.005720 -0.006569 -0.005232 0.014867 -0.010177 2C 1f+3 0.004306 0.003615 -0.013880 0.003784 0.021325 0.008296 2C 1f-3 -0.002742 0.002963 -0.002318 -0.003997 0.007907 -0.001242 3C 1s -0.001179 -0.000198 0.000115 -0.000649 0.000414 -0.002696 3C 2s -0.002026 -0.000028 0.000758 0.000043 -0.000200 0.001710 3C 3s -0.042238 -0.004925 0.007831 -0.052188 0.046883 -0.424614 3C 4s 0.297621 -0.067915 -0.098666 0.353158 -0.259140 2.443953 3C 5s -0.027965 -0.424587 -0.406690 -0.455492 0.743600 -0.694386 3C 1pz 0.001804 -0.000211 -0.001888 -0.001143 0.007645 -0.035031 3C 1px 0.001722 0.003570 0.000729 0.000726 -0.004188 -0.018416 3C 1py 0.004722 -0.001651 -0.001376 0.010600 -0.005141 0.043838 3C 2pz -0.001237 -0.064362 -0.020438 0.055416 -0.046980 1.057997 3C 2px 0.033322 0.001603 -0.035985 0.086190 -0.081207 0.685817 3C 2py 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0.010143 -0.007825 0.008449 3C 1f-1 0.000889 -0.012710 -0.002329 -0.003836 0.009003 -0.024220 3C 1f+2 -0.019659 -0.020440 -0.007036 -0.016280 0.024255 -0.042759 3C 1f-2 -0.015453 -0.000819 -0.002038 -0.012214 0.015730 -0.066088 3C 1f+3 -0.002330 0.004615 -0.012566 -0.003759 0.018595 0.035310 3C 1f-3 -0.000757 -0.010913 -0.016854 -0.001512 0.027764 -0.010171 4C 1s 0.018899 0.001820 -0.007088 -0.003899 0.003975 -0.002892 4C 2s 0.029911 0.003066 -0.010829 -0.006784 0.006325 -0.003958 4C 3s 0.042363 0.000080 -0.036421 0.046749 -0.009882 -0.219076 4C 4s -1.220926 -0.101842 0.533243 0.041176 -0.174259 1.307268 4C 5s -0.247959 -0.203400 0.117821 0.263928 -0.118238 0.027252 4C 1pz -0.038295 -0.030514 0.039121 0.006640 -0.026470 0.036102 4C 1px -0.042561 0.077570 -0.054731 -0.020807 0.064110 0.006268 4C 1py -0.034978 0.012991 -0.002369 0.002941 0.011594 0.010749 4C 2pz -0.296423 -0.121358 0.189622 0.213383 -0.301413 -0.162254 4C 2px -0.223640 0.159443 -0.221920 -0.139828 0.304360 0.020461 4C 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-0.006323 -0.029134 -0.033014 -0.058826 4C 1f-1 0.056199 0.011080 -0.001591 0.015141 -0.026284 -0.012765 4C 1f+2 -0.073850 -0.016627 0.066515 0.002596 -0.067610 0.030906 4C 1f-2 0.013337 -0.024246 -0.021758 -0.000753 0.016260 0.028774 4C 1f+3 -0.043114 -0.053545 0.019462 -0.023585 -0.003309 -0.039518 4C 1f-3 0.119497 -0.030394 -0.028448 0.023268 0.015016 0.012219 5C 1s 0.014858 0.003631 -0.008627 -0.003442 0.002636 0.009592 5C 2s 0.023311 0.005933 -0.013196 -0.006147 0.004082 0.009790 5C 3s 0.088211 -0.005743 -0.072737 0.069061 -0.003469 0.887941 5C 4s -1.236161 -0.229563 0.795618 -0.097095 -0.110051 -4.917459 5C 5s -0.247181 0.077444 0.285150 0.202005 -0.241561 -0.126149 5C 1pz -0.026011 0.019249 0.035244 0.005226 -0.031254 -0.060454 5C 1px -0.036503 -0.061324 -0.037314 -0.027811 0.081596 -0.049247 5C 1py 0.033769 -0.008814 -0.032256 -0.008800 0.019072 0.076566 5C 2pz -0.056826 -0.057100 0.188536 0.176123 -0.280775 0.389035 5C 2px -0.282502 -0.158743 -0.152564 -0.159074 0.327654 0.231441 5C 2py 0.156467 0.110187 -0.171112 -0.288351 0.199821 -0.502105 5C 3pz 0.040080 -0.118695 -0.127347 -0.129946 0.107248 -0.090643 5C 3px 0.038750 -0.016254 0.039066 -0.057774 0.062947 0.004348 5C 3py -0.165569 0.152672 0.192294 0.065331 -0.167071 0.186374 5C 1dz2 0.074909 0.046859 -0.023355 -0.009255 -0.013708 0.068416 5C 1dxz 0.074983 -0.032599 -0.066692 -0.022396 0.047899 0.076747 5C 1dyz 0.028937 -0.009903 -0.047996 -0.021487 0.044386 0.060226 5C 1dx2y2 -0.117050 -0.049174 0.037626 -0.004139 0.020534 -0.140712 5C 1dxy 0.000848 0.028316 0.073756 0.037642 -0.089265 -0.041273 5C 2dz2 0.040220 0.047747 -0.018855 -0.079069 -0.051619 0.241813 5C 2dxz 0.030739 0.031983 -0.047088 -0.120726 0.028953 -0.172635 5C 2dyz 0.100113 -0.019777 -0.118056 0.070043 0.032087 0.907729 5C 2dx2y2 -0.226379 -0.068100 0.072132 -0.047764 -0.015152 0.067276 5C 2dxy 0.051404 -0.065397 0.067028 0.114003 -0.098015 0.421214 5C 1f0 -0.035329 0.014783 -0.037819 -0.054371 0.054986 0.042899 5C 1f+1 0.037524 -0.011319 0.004832 -0.022962 -0.041219 0.115129 5C 1f-1 0.000439 -0.013479 -0.004043 0.027504 0.006737 -0.016285 5C 1f+2 0.014332 0.009219 0.026609 0.018386 -0.038789 -0.055980 5C 1f-2 -0.054670 0.008178 0.052397 0.018153 -0.015568 -0.103727 5C 1f+3 0.078898 0.066450 -0.041148 0.005455 0.006882 0.111652 5C 1f-3 -0.116306 0.000116 0.051254 -0.030862 -0.028326 -0.078655 6C 1s -0.014957 0.003392 0.008645 -0.003412 0.002660 -0.009593 6C 2s -0.023476 0.005558 0.013226 -0.006099 0.004119 -0.009793 6C 3s -0.087804 -0.007180 0.072595 0.069044 -0.003482 -0.887816 6C 4s 1.241160 -0.209717 -0.796300 -0.098507 -0.111147 4.916877 6C 5s 0.246815 0.082737 -0.284640 0.201321 -0.242081 0.126052 6C 1pz -0.025742 -0.019702 0.035123 -0.005177 0.031327 -0.060459 6C 1px -0.037423 0.060856 -0.036956 0.027866 -0.081674 -0.049231 6C 1py 0.033665 0.009377 -0.032189 0.008741 -0.019139 0.076569 6C 2pz -0.059227 0.055636 0.188570 -0.175925 0.281343 0.388973 6C 2px -0.285972 0.154518 -0.150850 0.159615 -0.328079 0.231488 6C 2py 0.160207 -0.107143 -0.171607 0.287973 -0.200336 -0.502049 6C 3pz 0.038727 0.120278 -0.127001 0.129556 -0.107452 -0.090373 6C 3px 0.038617 0.015888 0.039185 0.057663 -0.063032 0.004487 6C 3py -0.163711 -0.156213 0.191807 -0.064760 0.167472 0.186000 6C 1dz2 -0.075757 0.045691 0.023556 -0.009136 -0.013629 -0.068409 6C 1dxz -0.074728 -0.033877 0.066568 -0.022243 0.048027 -0.076759 6C 1dyz -0.028949 -0.010465 0.047912 -0.021434 0.044486 -0.060228 6C 1dx2y2 0.118049 -0.047380 -0.037901 -0.004366 0.020424 0.140705 6C 1dxy -0.001243 0.028572 -0.073467 0.037627 -0.089430 0.041287 6C 2dz2 -0.041114 0.047161 0.019097 -0.078989 -0.051580 -0.241766 6C 2dxz -0.031867 0.031273 0.047304 -0.120562 0.029097 0.172596 6C 2dyz -0.099196 -0.021545 0.117679 0.070075 0.032192 -0.907638 6C 2dx2y2 0.228268 -0.064627 -0.072644 -0.048145 -0.015385 -0.067288 6C 2dxy -0.050035 -0.065689 -0.067125 0.114010 -0.098310 -0.421140 6C 1f0 -0.035109 -0.015112 -0.037699 0.054425 -0.055072 0.042901 6C 1f+1 0.037589 0.011769 0.004697 0.022848 0.041244 0.115104 6C 1f-1 0.000285 0.013502 -0.004029 -0.027501 -0.006735 -0.016285 6C 1f+2 0.014512 -0.009084 0.026477 -0.018380 0.038858 -0.055980 6C 1f-2 -0.054675 -0.009145 0.052372 -0.018036 0.015675 -0.103719 6C 1f+3 0.079965 -0.065190 -0.041323 -0.005579 -0.007013 0.111635 6C 1f-3 -0.116458 -0.001945 0.051268 0.031036 0.028442 -0.078665 7C 1s -0.019008 0.001523 0.007109 -0.003887 0.003994 0.002893 7C 2s -0.030092 0.002595 0.010866 -0.006764 0.006355 0.003961 7C 3s -0.042258 -0.000488 0.036445 0.046768 -0.009604 0.218843 7C 4s 1.227238 -0.083092 -0.534829 0.040420 -0.176618 -1.306141 7C 5s 0.251804 -0.200136 -0.118398 0.263900 -0.118584 -0.027024 7C 1pz -0.038856 0.029848 0.039166 -0.006615 0.026576 0.036092 7C 1px -0.041568 -0.078023 -0.054708 0.020852 -0.064196 0.006273 7C 1py -0.034921 -0.013480 -0.002330 -0.002912 -0.011575 0.010748 7C 2pz -0.300677 0.116552 0.190003 -0.213435 0.301750 -0.162224 7C 2px -0.221992 -0.162195 -0.221229 0.139985 -0.304991 0.020537 7C 2py -0.277270 -0.019233 0.004092 -0.160353 0.007251 -0.159455 7C 3pz 0.119546 -0.270067 -0.146593 0.203573 0.020949 0.052413 7C 3px 0.013734 0.032822 0.027821 0.051599 -0.011636 0.001078 7C 3py 0.145047 -0.130598 -0.107449 0.038103 -0.012048 0.104306 7C 1dz2 -0.073696 -0.040856 -0.002748 -0.007213 -0.015400 -0.006494 7C 1dxz -0.071489 0.086470 0.084632 -0.033095 0.068139 0.015404 7C 1dyz 0.012433 0.011336 -0.007608 0.010167 -0.009088 0.007576 7C 1dx2y2 0.127830 -0.003199 -0.059078 0.028029 -0.041665 -0.051610 7C 1dxy 0.106512 0.023326 0.017763 -0.009713 0.043778 -0.020015 7C 2dz2 -0.041381 -0.028094 -0.031832 -0.125066 -0.014184 -0.114277 7C 2dxz -0.061834 0.010681 0.051193 -0.119584 0.070183 -0.034798 7C 2dyz -0.022173 0.014312 -0.016588 -0.003567 0.039758 -0.244044 7C 2dx2y2 0.228786 0.021635 -0.106860 -0.008178 -0.091495 0.001513 7C 2dxy 0.162932 -0.026501 -0.004134 -0.053429 0.052689 -0.101996 7C 1f0 0.004525 0.011354 -0.022520 0.063748 -0.038851 -0.026648 7C 1f+1 0.078456 -0.020486 -0.006556 0.029171 0.033008 -0.058816 7C 1f-1 0.056486 -0.010201 -0.001716 -0.015226 0.026292 -0.012766 7C 1f+2 -0.074310 0.015447 0.066484 -0.002582 0.067819 0.030862 7C 1f-2 0.012998 0.024457 -0.021698 0.000656 -0.016368 0.028762 7C 1f+3 -0.044043 0.052928 0.019661 0.023782 0.003377 -0.039510 7C 1f-3 0.119417 0.032276 -0.028487 -0.023490 -0.015133 0.012229 8C 1s 0.001180 -0.000181 -0.000116 -0.000651 0.000414 0.002696 8C 2s 0.002030 0.000007 -0.000759 0.000038 -0.000202 -0.001710 8C 3s 0.041969 -0.004469 -0.007820 -0.052182 0.046909 0.424562 8C 4s -0.294253 -0.072009 0.098174 0.353254 -0.259320 -2.443651 8C 5s 0.032805 -0.427457 0.404561 -0.454756 0.744208 0.693832 8C 1pz 0.001838 0.000252 -0.001889 0.001133 -0.007657 -0.035025 8C 1px 0.001791 -0.003561 0.000704 -0.000733 0.004182 -0.018418 8C 1py 0.004662 0.001716 -0.001373 -0.010595 0.005148 0.043831 8C 2pz -0.003202 0.064082 -0.019963 -0.055310 0.047121 1.057891 8C 2px 0.032571 -0.001136 -0.035891 -0.086159 0.081257 0.685740 8C 2py -0.146091 -0.067327 0.072966 0.200235 -0.043326 -1.279253 8C 3pz 0.048799 0.078606 -0.040423 0.007614 -0.060386 0.017412 8C 3px 0.083049 -0.052130 -0.037136 -0.007040 0.061464 0.054931 8C 3py -0.004992 -0.036756 0.050219 -0.073396 0.073938 -0.061894 8C 1dz2 -0.006836 0.001714 0.003652 0.007384 0.002896 0.005395 8C 1dxz -0.012517 -0.003895 0.010193 0.007868 0.016486 -0.015537 8C 1dyz 0.017579 -0.003169 -0.007309 -0.010202 0.006062 0.049432 8C 1dx2y2 -0.006102 0.002968 -0.000655 0.006601 0.003201 0.031262 8C 1dxy -0.007369 0.010225 -0.003152 0.010325 -0.008070 0.034580 8C 2dz2 0.029134 -0.002232 -0.014722 -0.024636 -0.001809 -0.021536 8C 2dxz 0.001100 -0.008009 0.018065 0.011848 -0.000279 -0.173425 8C 2dyz 0.035212 -0.000275 -0.013642 -0.060274 0.042495 0.505399 8C 2dx2y2 0.032017 0.025986 -0.006472 -0.034030 -0.005182 0.210212 8C 2dxy -0.001394 0.028268 -0.011132 -0.019225 0.004349 0.245674 8C 1f0 0.003027 -0.021311 0.001771 -0.001134 -0.001951 -0.038276 8C 1f+1 0.011898 0.007857 0.002249 -0.010159 0.007834 0.008447 8C 1f-1 0.000727 0.012761 -0.002289 0.003826 -0.009001 -0.024214 8C 1f+2 -0.019942 0.020245 -0.006939 0.016294 -0.024258 -0.042744 8C 1f-2 -0.015408 0.000644 -0.002022 0.012231 -0.015738 -0.066077 8C 1f+3 -0.002314 -0.004586 -0.012507 0.003770 -0.018615 0.035309 8C 1f-3 -0.000954 0.011022 -0.016756 0.001516 -0.027790 -0.010157 9C 1s 0.000824 -0.000010 -0.000061 -0.000354 0.000028 -0.000681 9C 2s 0.001927 -0.000792 -0.000370 0.000463 -0.000662 0.000514 9C 3s 0.023731 0.032751 -0.014873 -0.051776 0.036818 -0.121893 9C 4s -0.089627 -0.072442 0.059656 0.282656 -0.178196 0.717490 9C 5s 0.030195 0.789532 0.202149 -0.579191 0.238719 -0.379986 9C 1pz 0.004294 -0.002230 -0.000353 0.004844 -0.006221 0.011922 9C 1px 0.003527 0.000272 -0.001770 -0.002745 0.000423 0.000406 9C 1py 0.003896 0.003301 -0.000615 0.004881 -0.001388 0.010481 9C 2pz -0.082520 -0.015780 -0.010055 -0.070752 0.086130 -0.457676 9C 2px -0.015218 0.023335 -0.007451 -0.006323 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6.71459 6.80178 6.80885 6.81341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.002863 0.015869 0.001361 0.000769 -0.000037 0.000249 0Cr 2s -0.010435 0.059568 -0.012666 0.001594 0.000439 0.000639 0Cr 3s -0.060026 0.335350 0.000146 0.014193 0.000105 0.004795 0Cr 4s 0.159436 -0.928429 0.254392 -0.017380 -0.009981 -0.008259 0Cr 5s -0.743480 4.841759 -2.270568 -0.097190 0.101175 -0.010061 0Cr 6s 0.051630 -0.012384 0.456840 0.017032 -0.005118 0.002861 0Cr 1pz -0.021496 -0.004368 -0.000577 -0.004546 -0.010078 0.000896 0Cr 1px -0.005066 0.000842 0.003787 -0.001710 -0.003369 0.000105 0Cr 1py -0.008484 -0.001276 0.000532 0.002790 0.000791 0.001117 0Cr 2pz 0.104979 0.022970 0.002202 0.018534 0.043129 -0.004217 0Cr 2px 0.025091 -0.006122 -0.016514 0.006752 0.014476 -0.000588 0Cr 2py 0.041996 0.005746 -0.002362 -0.012066 -0.002014 -0.004775 0Cr 3pz -0.240719 -0.099145 0.001702 0.013190 -0.012336 0.008137 0Cr 3px -0.074921 0.107682 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0.018908 0.007209 2C 1dxz -0.008256 -0.013931 0.004754 -0.015660 -0.067237 0.006703 2C 1dyz -0.042567 -0.004776 0.025957 0.024869 -0.014933 0.010800 2C 1dx2y2 0.020100 0.003348 -0.010691 -0.005026 0.011814 -0.014141 2C 1dxy -0.004415 -0.006873 0.001235 -0.006915 -0.028452 0.009278 2C 2dz2 -0.379146 -0.066325 0.250613 0.275304 -0.056569 0.075903 2C 2dxz -0.078419 -0.020063 0.047684 -0.003564 -0.142063 0.027415 2C 2dyz -0.455663 -0.082528 0.297093 0.308980 -0.148116 0.136489 2C 2dx2y2 0.125733 0.021204 -0.080437 -0.025967 0.081576 -0.057705 2C 2dxy -0.082415 0.006269 0.046425 0.003935 -0.151373 0.041154 2C 1f0 -0.015297 -0.003733 0.008761 0.044981 0.069708 -0.014688 2C 1f+1 -0.021823 -0.005432 0.014540 0.003598 -0.072922 0.002641 2C 1f-1 -0.066261 -0.009203 0.036212 0.041856 -0.003205 0.012394 2C 1f+2 0.056658 0.015636 -0.029973 -0.057869 -0.015428 -0.007393 2C 1f-2 -0.027592 -0.006443 0.016242 -0.006196 -0.084819 0.028647 2C 1f+3 -0.009496 -0.001178 0.004154 -0.004536 -0.044294 -0.010085 2C 1f-3 0.005215 0.002760 0.004208 0.008615 0.007614 0.019702 3C 1s 0.000783 -0.000451 -0.001085 0.001000 -0.003763 0.000518 3C 2s -0.000123 -0.001115 0.002634 -0.001306 -0.002542 -0.000497 3C 3s 0.098253 0.034892 -0.265631 0.217647 -0.139052 0.097275 3C 4s -0.582459 -0.074805 1.472662 -1.232051 0.971786 -0.587210 3C 5s -0.037688 0.397575 -0.320494 1.055056 -1.295118 0.232027 3C 1pz 0.008499 -0.001278 -0.022041 0.009097 -0.020947 0.005738 3C 1px 0.005917 0.004273 -0.016597 0.035722 0.031995 0.003977 3C 1py -0.009809 0.000880 0.030510 -0.013621 0.026866 -0.013495 3C 2pz -0.236708 -0.022370 0.664576 -0.520642 0.350272 -0.220371 3C 2px -0.144610 -0.033651 0.464936 -0.496711 0.111335 -0.203637 3C 2py 0.343463 0.046898 -0.837322 0.688380 -0.461628 0.295990 3C 3pz -0.015630 0.025174 0.009146 0.119562 -0.152834 -0.006565 3C 3px -0.049086 0.034425 -0.094767 0.123228 -0.062222 0.022616 3C 3py 0.016104 -0.023484 -0.013391 -0.157034 0.108368 0.026968 3C 1dz2 -0.003605 0.004749 -0.001136 0.010981 0.016016 0.002965 3C 1dxz -0.009418 -0.009900 0.010569 -0.044401 -0.040301 -0.002485 3C 1dyz 0.013116 -0.006415 -0.027953 0.001070 -0.057316 0.009475 3C 1dx2y2 0.004685 -0.005653 -0.017065 -0.000050 -0.029305 0.008250 3C 1dxy 0.003968 0.011504 -0.018732 0.052481 0.045414 0.011216 3C 2dz2 0.005554 0.000225 0.004952 0.041516 0.051606 0.025688 3C 2dxz -0.055664 -0.022985 0.115120 -0.139017 -0.023668 -0.036195 3C 2dyz 0.123894 0.009877 -0.328054 0.245140 -0.294580 0.120781 3C 2dx2y2 0.045931 0.012241 -0.126102 0.057620 -0.121301 0.055654 3C 2dxy 0.050483 0.006237 -0.152210 0.233471 0.117388 0.065351 3C 1f0 0.004094 -0.000490 -0.018884 0.044103 0.044000 0.011556 3C 1f+1 -0.009256 -0.000206 0.008796 -0.021018 0.004329 0.009525 3C 1f-1 0.007804 0.000513 -0.010384 -0.029942 -0.056907 0.004671 3C 1f+2 0.012755 0.000267 -0.018416 -0.036281 -0.101995 -0.002896 3C 1f-2 0.013853 0.005816 -0.039054 0.063346 -0.004269 0.021733 3C 1f+3 -0.006495 -0.002810 0.027595 -0.047880 -0.004351 -0.020720 3C 1f-3 -0.009166 -0.003929 -0.000649 -0.056216 -0.089306 0.014269 4C 1s -0.010606 -0.000606 0.001396 -0.000080 0.001354 -0.001493 4C 2s -0.011346 -0.000084 -0.000738 -0.006676 0.006024 -0.004681 4C 3s -0.892391 -0.120066 0.540086 0.683470 -0.366248 0.211464 4C 4s 4.975136 0.620498 -2.860588 -3.297772 1.653204 -0.928218 4C 5s 0.171835 -0.220937 -0.383110 -0.721938 0.599998 -0.061624 4C 1pz 0.091152 0.004801 -0.044661 -0.026872 -0.007099 -0.008859 4C 1px 0.018739 0.036587 -0.006048 0.009598 0.049421 -0.017005 4C 1py 0.062830 0.016146 -0.029075 -0.010428 0.017739 0.004023 4C 2pz -0.551626 -0.049843 0.361590 0.286772 -0.104184 -0.038596 4C 2px -0.024811 -0.402063 0.054158 0.026580 -0.288766 -0.083200 4C 2py -0.298598 -0.208644 0.236409 0.065976 -0.080427 0.532896 4C 3pz 0.124686 0.132386 -0.125149 -1.348805 0.672231 -0.112503 4C 3px 0.008765 0.034720 0.037073 -0.138107 0.217243 -0.019893 4C 3py 0.047732 0.080566 -0.046188 -0.880924 0.496865 -0.043064 4C 1dz2 -0.056713 -0.020043 0.009235 0.016787 -0.029480 -0.050548 4C 1dxz -0.098908 0.015765 0.028785 0.032840 0.023529 -0.041957 4C 1dyz 0.019218 0.003566 -0.010177 -0.040819 -0.019349 0.026356 4C 1dx2y2 0.148016 0.023187 -0.043502 -0.061044 -0.027109 -0.051759 4C 1dxy 0.079282 0.012995 -0.025209 0.032969 0.115792 -0.007564 4C 2dz2 0.408733 0.186620 -0.325146 -0.174084 0.408211 -0.341018 4C 2dxz 0.060529 -0.141228 -0.094595 -0.182641 -0.396106 -0.087047 4C 2dyz 0.893492 0.143974 -0.599559 -0.698594 0.279453 -0.099599 4C 2dx2y2 0.076714 0.005015 0.032200 -0.080325 -0.138805 -0.092304 4C 2dxy 0.384153 -0.114291 -0.207847 -0.213249 0.021815 -0.009547 4C 1f0 -0.067747 -0.021159 0.024402 0.043135 -0.099573 0.012817 4C 1f+1 -0.130977 -0.000996 0.053223 0.081355 0.044048 0.055515 4C 1f-1 -0.056516 0.001347 0.007278 -0.014658 -0.089347 -0.000996 4C 1f+2 0.116701 0.031930 -0.041645 -0.065204 0.058993 -0.095612 4C 1f-2 -0.012894 -0.005507 -0.004288 0.107231 0.185685 -0.137561 4C 1f+3 0.018579 -0.003300 -0.005622 0.052076 0.206167 0.136013 4C 1f-3 -0.114876 0.000671 0.044134 0.105607 0.005986 -0.099268 5C 1s -0.002820 0.000337 -0.000269 0.000482 0.001625 0.001141 5C 2s -0.002310 0.000488 -0.003917 0.007145 -0.000508 0.003894 5C 3s -0.244289 0.013427 0.558330 -0.629553 0.395763 -0.209783 5C 4s 1.298874 -0.080902 -2.832688 2.994036 -2.026708 0.935211 5C 5s 0.104520 -0.165754 -0.378026 0.773370 -0.206299 0.066680 5C 1pz 0.009503 -0.012430 -0.026327 -0.002744 -0.028389 0.010298 5C 1px -0.002615 0.041061 -0.014985 0.046909 0.044977 0.013079 5C 1py -0.025507 0.004392 0.033810 -0.004708 0.023977 0.003342 5C 2pz -0.117355 0.079409 0.267422 -0.187562 0.169910 0.219584 5C 2px -0.065795 -0.454007 0.167997 -0.191306 -0.151987 -0.016079 5C 2py 0.049706 0.007205 -0.336838 0.036198 -0.066460 0.447482 5C 3pz 0.039186 0.083791 -0.254903 0.840914 -0.617838 0.104313 5C 3px 0.030087 0.065122 -0.110590 0.602128 -0.234624 0.035961 5C 3py 0.046990 -0.086780 0.361483 -1.185276 0.869188 -0.086940 5C 1dz2 -0.036515 -0.014047 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2C 2pz 0.043359 -0.005236 0.004417 -0.037443 -0.087336 -0.058750 2C 2px 0.123745 0.151033 0.108426 -0.143533 0.213075 0.166832 2C 2py 0.036546 -0.026211 -0.057693 0.059711 -0.023967 -0.090601 2C 3pz -0.021206 0.011687 -0.048980 0.028692 0.137932 0.025524 2C 3px 0.009027 0.038580 -0.022980 0.026168 -0.016338 0.120620 2C 3py 0.014383 -0.001589 -0.039430 -0.011642 0.010731 0.065588 2C 1dz2 -0.056105 -0.024616 0.020628 -0.005678 0.007465 0.011816 2C 1dxz 0.113824 0.041230 -0.049184 0.019033 -0.022812 -0.034334 2C 1dyz -0.002091 0.004937 0.005729 -0.004507 -0.001886 -0.005815 2C 1dx2y2 -0.014767 -0.004985 0.002612 0.002841 0.005471 0.002482 2C 1dxy 0.045040 0.016361 -0.016745 0.003442 -0.000176 -0.005160 2C 2dz2 -0.111174 -0.035060 0.080911 -0.052204 -0.034881 -0.048046 2C 2dxz 0.272228 0.042037 -0.226400 0.139021 0.010147 0.019797 2C 2dyz 0.023126 -0.023374 -0.033063 0.025706 -0.034818 -0.053661 2C 2dx2y2 -0.033678 -0.088452 -0.070006 0.087216 0.008537 -0.004295 2C 2dxy 0.120363 0.122422 0.042198 -0.075805 0.062303 0.075368 2C 1f0 -0.104530 -0.059673 0.023749 0.004020 0.002562 0.006819 2C 1f+1 0.089049 0.041498 -0.029661 0.003532 -0.010108 -0.016326 2C 1f-1 -0.036596 -0.002264 0.028111 -0.019540 -0.005630 -0.002314 2C 1f+2 0.040964 0.024640 -0.013540 0.004126 0.014640 0.003886 2C 1f-2 0.149806 0.048935 -0.073750 0.028787 -0.027381 -0.027520 2C 1f+3 0.088383 0.021810 -0.056367 0.030199 -0.005953 -0.008337 2C 1f-3 -0.016834 -0.010940 0.007240 -0.000096 0.017035 0.008724 3C 1s 0.001444 -0.002008 -0.001399 0.000147 0.000591 -0.001274 3C 2s 0.001285 -0.002465 -0.001849 0.000114 0.002122 -0.003614 3C 3s 0.006336 0.005835 0.003529 0.008040 -0.041066 0.055848 3C 4s -0.120699 0.173719 0.128326 -0.034250 -0.046869 0.099785 3C 5s 0.270991 -0.141645 0.023369 -0.082635 -0.464830 0.499821 3C 1pz 0.007421 -0.002472 -0.014842 0.010463 0.001362 -0.004336 3C 1px -0.027492 0.024641 0.021179 -0.005188 -0.001065 0.000943 3C 1py -0.010422 0.014555 0.002296 0.003847 -0.004712 0.005863 3C 2pz 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-0.027450 0.102248 -0.004455 0.001478 3C 1f0 -0.032076 0.047038 -0.001293 0.018917 -0.000781 0.010567 3C 1f+1 0.000798 -0.006972 0.016795 -0.011949 -0.009998 0.003982 3C 1f-1 0.034269 -0.042124 -0.011214 -0.007037 0.006180 -0.014648 3C 1f+2 0.058347 -0.056654 -0.044749 0.011317 0.003734 -0.018989 3C 1f-2 -0.016041 0.018378 0.018375 -0.004098 -0.018782 0.023198 3C 1f+3 0.018372 -0.003248 -0.035466 0.023835 0.005133 -0.008704 3C 1f-3 0.056358 -0.047986 -0.069906 0.029757 0.017705 -0.030708 4C 1s -0.001736 -0.001382 0.000439 0.000422 0.000672 0.001763 4C 2s -0.003587 -0.002426 0.000445 0.001229 0.002981 0.005156 4C 3s 0.026370 -0.021045 0.014629 -0.021592 -0.025427 -0.023120 4C 4s -0.031845 0.181731 -0.050113 0.043751 0.017628 -0.100676 4C 5s 0.024302 0.019256 0.052240 -0.086330 -0.362661 -0.224903 4C 1pz 0.007999 0.012283 -0.001173 -0.001998 0.088039 0.067828 4C 1px -0.010435 -0.023253 0.002834 -0.004303 -0.299681 -0.250490 4C 1py 0.000748 -0.002927 -0.001005 -0.001123 -0.073034 -0.064357 4C 2pz -0.001869 0.136291 -0.092814 -0.010565 0.154296 0.192086 4C 2px 0.184046 -0.215589 0.221947 -0.021056 -0.653542 -0.835249 4C 2py 0.088004 -0.054021 0.032699 0.001709 -0.176465 -0.235800 4C 3pz -0.108745 0.058090 -0.151676 0.049827 0.404099 0.428164 4C 3px 0.142061 -0.000941 -0.003339 -0.042268 -0.556252 -0.824744 4C 3py -0.003003 0.067110 -0.090395 0.018671 0.015246 -0.091546 4C 1dz2 0.054935 -0.000152 -0.070812 0.048704 0.049389 0.043373 4C 1dxz -0.113580 -0.026454 0.110364 -0.059303 -0.056322 -0.037775 4C 1dyz -0.002649 0.050806 0.058753 -0.056421 0.007114 0.003371 4C 1dx2y2 0.005727 0.083669 0.070673 -0.077803 -0.007006 -0.020580 4C 1dxy -0.070208 -0.152666 -0.069314 0.106839 -0.059623 -0.044962 4C 2dz2 -0.190320 -0.118162 -0.076240 0.078024 -0.152050 -0.040640 4C 2dxz 0.247644 0.151464 0.112412 -0.097881 0.282866 0.160624 4C 2dyz -0.024602 0.135326 0.125913 -0.115473 0.020532 0.014723 4C 2dx2y2 0.037937 0.216211 0.163417 -0.197167 0.016131 -0.014651 4C 2dxy 0.211206 -0.214600 -0.314084 0.307078 0.159511 0.066990 4C 1f0 0.269237 0.021709 -0.191210 0.109710 -0.132653 -0.122168 4C 1f+1 -0.278235 -0.046133 0.202135 -0.109591 0.128934 0.116903 4C 1f-1 0.079440 0.101179 0.026789 -0.056606 -0.043019 -0.038409 4C 1f+2 -0.119361 0.019738 0.090860 -0.063759 0.044462 0.055612 4C 1f-2 -0.340039 -0.203252 0.075626 0.028259 0.156564 0.155945 4C 1f+3 -0.200516 -0.194563 -0.025201 0.085635 0.063430 0.089801 4C 1f-3 -0.026069 -0.041337 -0.035579 0.030673 -0.016027 0.015942 5C 1s -0.001231 0.000739 0.000033 -0.000132 -0.000322 0.000908 5C 2s -0.002677 0.001390 -0.000345 -0.000030 -0.001655 0.003567 5C 3s -0.002873 0.022121 0.044834 -0.026396 0.002365 -0.038458 5C 4s 0.104334 -0.118967 -0.173668 0.133404 0.040043 0.074460 5C 5s -0.110398 -0.008086 0.034917 0.014862 0.141712 -0.237694 5C 1pz 0.031646 -0.010355 -0.000225 0.003487 -0.071457 0.080938 5C 1px -0.078716 0.016322 -0.001052 -0.011732 0.220221 -0.257115 5C 1py -0.022247 0.006650 0.003406 -0.004914 0.039275 -0.043495 5C 2pz 0.060643 -0.077377 -0.083924 -0.001011 -0.131026 0.244919 5C 2px -0.284570 0.275608 0.292964 -0.028555 0.492826 -0.893019 5C 2py -0.068101 0.074028 0.040553 0.007219 0.040477 -0.097660 5C 3pz 0.079970 -0.051468 -0.015015 -0.011780 -0.222606 0.376937 5C 3px -0.162101 -0.036995 0.032105 -0.053295 0.354204 -0.770454 5C 3py -0.086484 0.064201 0.002661 0.023878 0.194532 -0.332962 5C 1dz2 0.000892 0.048429 -0.085370 0.075622 -0.024377 0.030879 5C 1dxz -0.015628 -0.060575 0.127367 -0.115076 0.017044 -0.027281 5C 1dyz -0.037824 0.036839 0.018114 0.000291 0.028766 -0.028778 5C 1dx2y2 -0.039959 0.038522 0.028444 -0.001667 0.041257 -0.044487 5C 1dxy 0.088602 -0.147652 0.040812 -0.085495 -0.056247 0.046991 5C 2dz2 -0.132803 0.200000 -0.143051 0.146215 0.096832 -0.039877 5C 2dxz 0.144635 -0.268653 0.239237 -0.244824 -0.128930 0.073810 5C 2dyz 0.037753 0.031698 0.020417 0.016071 -0.087025 0.027847 5C 2dx2y2 0.072390 -0.041967 0.005842 0.006344 -0.092335 0.028266 5C 2dxy -0.029381 -0.206136 0.230563 -0.281036 0.127586 -0.092564 5C 1f0 0.004039 0.066245 -0.128714 0.114288 0.046061 -0.059041 5C 1f+1 0.028358 -0.091635 0.103773 -0.103688 -0.021853 0.016459 5C 1f-1 -0.034248 0.019676 0.111831 -0.060274 -0.072932 0.085252 5C 1f+2 -0.096055 0.082326 0.145650 -0.066826 -0.107261 0.156157 5C 1f-2 0.055117 -0.048318 -0.116696 0.052410 0.081577 -0.076800 5C 1f+3 -0.107817 0.196036 -0.022197 0.083266 -0.037650 0.103703 5C 1f-3 -0.101626 0.147725 0.069515 0.015749 -0.088345 0.146694 6C 1s 0.001234 0.000736 0.000033 0.000133 -0.000327 -0.000904 6C 2s 0.002682 0.001386 -0.000343 0.000028 -0.001674 -0.003550 6C 3s 0.002919 0.021966 0.044504 0.026889 0.002512 0.038310 6C 4s -0.104680 -0.118050 -0.172085 -0.135267 0.039951 -0.074295 6C 5s 0.110163 -0.008626 0.035165 -0.014538 0.142561 0.235833 6C 1pz 0.031667 0.010256 0.000233 0.003493 0.071724 0.080314 6C 1px -0.078746 -0.016074 0.001054 -0.011718 -0.221111 -0.255186 6C 1py -0.022257 -0.006578 -0.003378 -0.004950 -0.039410 -0.043141 6C 2pz 0.060730 0.077212 0.084136 0.000124 0.131777 0.243454 6C 2px -0.284919 -0.274829 -0.293182 -0.032306 -0.495857 -0.887389 6C 2py -0.068370 -0.073993 -0.040738 0.006640 -0.040758 -0.097253 6C 3pz 0.080095 0.051068 0.015259 -0.011629 0.223981 0.374846 6C 3px -0.161851 0.037361 -0.031879 -0.053558 -0.357096 -0.767102 6C 3py -0.086708 -0.063834 -0.003053 0.023868 -0.195752 -0.331068 6C 1dz2 -0.000576 0.048738 -0.084463 -0.076492 -0.024449 -0.030603 6C 1dxz 0.015222 -0.061045 0.125986 0.116376 0.017067 0.027014 6C 1dyz 0.037902 0.036730 0.018157 -0.000048 0.028820 0.028529 6C 1dx2y2 0.040018 0.038391 0.028458 0.002027 0.041380 0.044118 6C 1dxy -0.089117 -0.147717 0.039687 0.085741 -0.056332 -0.046598 6C 2dz2 0.133707 0.200251 -0.141182 -0.147614 0.096929 0.039436 6C 2dxz -0.145825 -0.269155 0.236157 0.247194 -0.129166 -0.073103 6C 2dyz -0.037643 0.031822 0.020592 -0.015733 -0.087090 -0.027334 6C 2dx2y2 -0.072491 -0.041691 0.005883 -0.006229 -0.092323 -0.027677 6C 2dxy 0.028281 -0.207346 0.227101 0.283061 0.127815 0.091416 6C 1f0 0.003580 -0.066747 0.127280 0.115589 -0.046359 -0.058733 6C 1f+1 0.028857 0.092026 -0.102471 -0.104695 0.021954 0.016403 6C 1f-1 -0.034080 -0.019273 -0.111085 -0.061528 0.073363 0.084675 6C 1f+2 -0.096049 -0.081758 -0.144825 -0.068506 0.108028 0.155139 6C 1f-2 0.055069 0.047924 0.116054 0.053747 -0.081964 -0.076200 6C 1f+3 -0.108480 -0.196057 0.021130 0.083252 0.038168 0.103052 6C 1f-3 -0.101921 -0.147434 -0.069737 0.014784 0.089072 0.145743 7C 1s 0.001734 -0.001386 0.000445 -0.000419 0.000662 -0.001759 7C 2s 0.003583 -0.002435 0.000462 -0.001226 0.002951 -0.005150 7C 3s -0.026525 -0.021020 0.014360 0.021743 -0.025254 0.023137 7C 4s 0.032692 0.181869 -0.049557 -0.044175 0.018124 0.100165 7C 5s -0.023847 0.019206 0.051281 0.086908 -0.361449 0.225584 7C 1pz 0.007998 -0.012313 0.001193 -0.002003 -0.087676 0.068035 7C 1px -0.010478 0.023302 -0.002774 -0.004295 0.298330 -0.251135 7C 1py 0.000729 0.002931 0.001023 -0.001105 0.072686 -0.064510 7C 2pz -0.002432 -0.136349 0.092884 -0.009721 -0.153279 0.192479 7C 2px 0.185245 0.215156 -0.221365 -0.023215 0.648995 -0.835717 7C 2py 0.088351 0.053943 -0.032534 0.001494 0.175184 -0.235751 7C 3pz -0.108988 -0.057985 0.150982 0.051499 -0.401847 0.429039 7C 3px 0.141811 0.000697 0.004055 -0.042210 0.552055 -0.825807 7C 3py -0.003390 -0.067218 0.090193 0.019630 -0.015672 -0.091430 7C 1dz2 -0.054931 -0.000007 -0.070354 -0.049501 0.049102 -0.043445 7C 1dxz 0.113532 -0.026724 0.109864 0.060525 -0.056026 0.037870 7C 1dyz 0.002712 0.050839 0.058170 0.057161 0.007104 -0.003441 7C 1dx2y2 -0.005578 0.083765 0.069869 0.078732 -0.006883 0.020481 7C 1dxy 0.069981 -0.152971 -0.068144 -0.107856 -0.059323 0.045168 7C 2dz2 0.190582 -0.118785 -0.075246 -0.079067 -0.151805 0.041350 7C 2dxz -0.248053 0.152366 0.111167 0.099410 0.281945 -0.161496 7C 2dyz 0.024905 0.135434 0.124773 0.117089 0.020425 -0.014862 7C 2dx2y2 -0.037598 0.216524 0.161356 0.199352 0.016231 0.014359 7C 2dxy 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0.060736 -0.063615 0.004763 2C 3py -0.039995 0.064789 0.100871 -0.017259 -0.084355 -0.116752 2C 1dz2 -0.007381 -0.016687 -0.035935 -0.031567 0.028915 0.006969 2C 1dxz 0.026176 0.025668 -0.010160 -0.004276 -0.001351 0.014749 2C 1dyz 0.007154 -0.003376 -0.036805 -0.030913 0.025911 0.013379 2C 1dx2y2 -0.003300 -0.001801 0.006022 0.004047 0.000991 -0.005924 2C 1dxy 0.001483 0.013875 -0.005044 -0.003888 0.000747 0.006782 2C 2dz2 0.024991 -0.103068 -0.189768 -0.170311 0.116415 0.022661 2C 2dxz -0.000879 0.162984 0.014784 0.011980 -0.015498 -0.058153 2C 2dyz 0.053491 -0.033771 -0.194454 -0.187035 0.149461 0.035998 2C 2dx2y2 -0.010607 -0.007733 -0.008959 0.019970 -0.023031 0.051352 2C 2dxy -0.046760 0.097693 -0.032608 -0.030537 0.025338 0.018604 2C 1f0 -0.011970 -0.039271 -0.024666 -0.021266 0.013645 -0.001608 2C 1f+1 0.018036 0.021966 -0.055416 -0.049997 0.039683 -0.003188 2C 1f-1 0.009086 -0.018288 -0.016739 -0.020609 0.015716 0.005723 2C 1f+2 -0.000092 0.029510 0.048595 0.052896 -0.048870 -0.001274 2C 1f-2 0.021041 0.044151 -0.015309 -0.011661 0.003945 0.006879 2C 1f+3 0.004677 0.037022 0.000271 0.003469 -0.004077 0.005325 2C 1f-3 -0.013095 0.001273 -0.024706 -0.027263 0.022694 -0.016522 3C 1s 0.000978 -0.001068 -0.003839 0.005457 -0.006484 0.000687 3C 2s 0.003274 0.000148 -0.004201 0.006261 -0.007175 0.000752 3C 3s -0.075099 -0.027957 -0.090695 0.088084 -0.098308 0.091815 3C 4s 0.036405 0.056802 0.824879 -1.067489 1.215890 -0.329281 3C 5s -0.841668 -0.436834 -0.465910 0.245051 -0.761883 1.307276 3C 1pz 0.003160 -0.006833 -0.001914 0.003869 0.001123 -0.005142 3C 1px -0.001578 0.023304 0.004937 -0.008937 0.015169 -0.003373 3C 1py -0.004754 0.004927 -0.003441 -0.003488 0.001092 0.004496 3C 2pz 0.169437 0.123613 0.287089 -0.322309 0.345807 -0.064273 3C 2px -0.147439 -0.118223 0.247755 -0.303141 0.374875 -0.083692 3C 2py -0.156483 -0.063899 -0.345146 0.432992 -0.517973 0.090273 3C 3pz -0.052487 -0.016633 -0.010831 -0.078202 0.026114 0.155281 3C 3px -0.024971 -0.139626 -0.097174 0.072726 -0.188569 0.070407 3C 3py 0.063172 0.011609 0.020167 0.099624 0.021428 -0.176089 3C 1dz2 -0.004008 0.006751 0.000289 -0.001928 0.002501 0.001794 3C 1dxz 0.024011 -0.015822 0.011202 -0.007600 0.008707 -0.016417 3C 1dyz 0.014871 -0.014215 -0.029843 0.039710 -0.050375 0.009106 3C 1dx2y2 0.000686 -0.012095 -0.016757 0.019886 -0.023228 0.005558 3C 1dxy -0.024973 0.014713 -0.016308 0.009326 -0.007481 0.020898 3C 2dz2 0.043086 0.070108 0.013991 -0.000301 -0.001560 0.011055 3C 2dxz 0.017840 -0.088908 0.026264 -0.029376 0.016940 0.041301 3C 2dyz -0.032661 -0.087588 -0.190237 0.225322 -0.264404 0.103345 3C 2dx2y2 -0.086162 -0.102490 -0.037628 0.077887 -0.091310 -0.012685 3C 2dxy -0.019023 0.095770 -0.028340 0.052663 -0.038999 -0.032451 3C 1f0 -0.015262 0.017668 0.012060 -0.014115 0.018881 0.005254 3C 1f+1 -0.000491 0.000855 0.028204 -0.036934 0.041615 0.005362 3C 1f-1 0.015492 -0.017904 0.000509 -0.004874 0.008898 0.001425 3C 1f+2 0.013321 -0.042857 -0.008175 0.016820 -0.024019 0.008843 3C 1f-2 -0.032785 0.001810 -0.046719 0.059036 -0.063841 0.011884 3C 1f+3 0.002824 -0.021631 0.031378 -0.046043 0.048414 0.005034 3C 1f-3 0.027461 -0.044366 -0.013356 0.031685 -0.039270 -0.009080 4C 1s -0.001698 0.000846 0.029635 0.027653 -0.023194 -0.012310 4C 2s -0.004924 0.003858 0.084009 0.075916 -0.062357 -0.044587 4C 3s 0.024422 -0.055278 -0.668704 -0.604603 0.411966 0.356863 4C 4s 0.097353 0.056907 -1.060559 -0.867717 1.193919 0.839485 4C 5s 0.267165 -0.236338 -0.612905 -0.629737 0.537360 1.098075 4C 1pz -0.056449 0.073937 -0.150626 -0.138676 0.108626 0.091101 4C 1px 0.203556 -0.258597 -0.010686 -0.006772 0.000513 -0.004329 4C 1py 0.049840 -0.063453 -0.091809 -0.080304 0.061169 0.052143 4C 2pz -0.096201 0.248046 -1.228153 -1.107278 1.036055 0.741282 4C 2px 0.710422 -0.927591 -0.165706 -0.107860 0.093921 0.025487 4C 2py 0.240575 -0.232657 -0.758905 -0.689070 0.591578 0.426869 4C 3pz -0.281135 0.414000 0.127632 -0.296617 -0.068094 -0.554086 4C 3px 0.413828 -0.614207 -0.020654 -0.074472 -0.075933 -0.120431 4C 3py 0.007631 -0.016971 0.018704 -0.193728 -0.073774 -0.354064 4C 1dz2 -0.041187 0.081035 0.056628 0.061234 -0.046499 0.021149 4C 1dxz 0.046632 -0.123021 0.138993 0.129575 -0.106257 -0.055438 4C 1dyz 0.010762 -0.001305 -0.023357 -0.005578 0.009412 0.048568 4C 1dx2y2 0.033479 -0.013244 -0.178827 -0.171439 0.161709 0.048930 4C 1dxy 0.017982 -0.094404 -0.091936 -0.085835 0.081653 0.024269 4C 2dz2 -0.002472 -0.053774 0.190112 0.222286 -0.224204 0.260263 4C 2dxz -0.118702 0.154827 0.230803 0.250505 -0.224828 0.076106 4C 2dyz 0.015421 0.034406 0.278536 0.239740 -0.197423 0.172717 4C 2dx2y2 0.053731 0.001379 -0.257343 -0.270243 0.259502 -0.232059 4C 2dxy -0.124733 0.109041 -0.004840 -0.036477 0.055354 -0.123311 4C 1f0 0.077903 0.031318 -0.054023 -0.038824 0.017245 0.063594 4C 1f+1 -0.076755 -0.047673 -0.033715 -0.040616 0.031335 0.009005 4C 1f-1 0.059547 0.002294 -0.088242 -0.073382 0.051836 0.093061 4C 1f+2 -0.033045 -0.015120 0.090258 0.069232 -0.029794 -0.078441 4C 1f-2 -0.155116 -0.038058 -0.006179 -0.013548 0.029554 -0.014679 4C 1f+3 -0.111820 -0.032893 0.019063 -0.005366 0.005104 -0.024363 4C 1f-3 -0.030924 -0.018126 -0.046416 -0.030715 0.021175 0.022948 5C 1s -0.001042 0.001061 -0.020888 0.026691 -0.031209 0.014286 5C 2s -0.003879 0.001574 -0.059668 0.072139 -0.084161 0.049534 5C 3s 0.043921 0.023145 0.485098 -0.575758 0.567390 -0.388542 5C 4s -0.075499 -0.170287 0.701010 -0.777966 1.556643 -0.916344 5C 5s 0.384519 0.216075 0.548458 -0.565536 0.779323 -1.224822 5C 1pz -0.090758 -0.090313 0.072224 -0.091477 0.095370 -0.069257 5C 1px 0.285030 0.256940 0.040497 -0.044480 0.057669 -0.020337 5C 1py 0.052154 0.055460 -0.095301 0.115504 -0.125257 0.086598 5C 2pz -0.255510 -0.337576 0.604639 -0.716292 0.978381 -0.590482 5C 2px 1.024482 1.012034 0.368069 -0.340973 0.532330 -0.272430 5C 2py 0.060569 0.162197 -0.785906 0.920443 -1.205344 0.757013 5C 3pz -0.324976 -0.314181 -0.113907 -0.117103 -0.113910 0.356882 5C 3px 0.531997 0.587879 -0.030848 -0.094281 0.022097 0.238894 5C 3py 0.304411 0.267658 0.097516 0.117290 0.138704 -0.485443 5C 1dz2 -0.048499 -0.055783 -0.069963 0.085279 -0.104535 0.031780 5C 1dxz 0.051320 0.080606 -0.085825 0.117415 -0.131208 0.042163 5C 1dyz 0.035301 0.066558 -0.058456 0.056286 -0.086251 0.082442 5C 1dx2y2 0.057227 0.073896 0.109682 -0.160971 0.201430 -0.031605 5C 1dxy -0.043704 -0.115721 0.038340 -0.056977 0.060262 -0.015696 5C 2dz2 0.010773 0.051694 -0.006229 0.090407 -0.115216 -0.134568 5C 2dxz -0.054911 -0.065622 -0.155011 0.272716 -0.331880 -0.128868 5C 2dyz -0.041059 -0.018602 0.113913 -0.157830 0.165381 0.163283 5C 2dx2y2 -0.052761 -0.062849 0.175296 -0.289521 0.356264 0.299700 5C 2dxy 0.172707 0.091621 0.172296 -0.241154 0.279891 0.073397 5C 1f0 0.036583 -0.011661 -0.013553 0.020185 -0.035242 0.017061 5C 1f+1 0.008242 0.012033 0.023558 -0.038838 0.028852 -0.022676 5C 1f-1 -0.080222 0.017566 -0.026893 0.017255 -0.027318 0.053176 5C 1f+2 -0.167189 0.025991 -0.055167 0.035575 -0.024512 0.100442 5C 1f-2 0.074012 -0.014683 -0.058096 0.066581 -0.074456 0.064307 5C 1f+3 -0.142411 0.031228 0.046265 -0.067425 0.067966 -0.032822 5C 1f-3 -0.169708 0.028862 -0.057228 0.022859 -0.016587 0.071725 6C 1s -0.001047 -0.001057 0.020937 0.026474 0.031364 0.014318 6C 2s -0.003897 -0.001565 0.059792 0.071542 0.084586 0.049579 6C 3s 0.044124 -0.023193 -0.486180 -0.571493 -0.570712 -0.388463 6C 4s -0.075772 0.170091 -0.701531 -0.768047 -1.561838 -0.918259 6C 5s 0.385544 -0.215994 -0.548532 -0.559942 -0.783309 -1.224226 6C 1pz 0.091091 -0.090302 0.072383 0.090799 0.095916 0.069342 6C 1px -0.286095 0.256943 0.040551 0.044047 0.057923 0.020396 6C 1py -0.052332 0.055443 -0.095497 -0.114606 -0.125945 -0.086712 6C 2pz 0.256515 -0.337406 0.605890 0.709554 0.982599 0.589478 6C 2px -1.028287 1.011767 0.368557 0.337085 0.534321 0.271910 6C 2py -0.060918 0.162065 -0.787512 -0.912018 -1.210758 -0.756166 6C 3pz 0.326470 -0.314152 -0.113287 0.118067 -0.113515 -0.356141 6C 3px -0.535018 0.587819 -0.030495 0.094237 0.022451 -0.237810 6C 3py -0.305724 0.267621 0.096821 -0.118354 0.138367 0.484519 6C 1dz2 -0.048660 0.055782 0.070113 0.084550 0.105034 0.031972 6C 1dxz 0.051468 -0.080566 0.086048 0.116523 0.131886 0.042509 6C 1dyz 0.035446 -0.066554 0.058528 0.055678 0.086602 0.082306 6C 1dx2y2 0.057454 -0.073918 -0.109983 -0.159639 -0.202355 -0.032048 6C 1dxy -0.043953 0.115740 -0.038453 -0.056581 -0.060585 -0.015939 6C 2dz2 0.010957 -0.051776 0.006508 0.089839 0.115666 -0.133701 6C 2dxz -0.055268 0.065758 0.155682 0.270619 0.333298 -0.127345 6C 2dyz -0.041163 0.018634 -0.114416 -0.156709 -0.166146 0.162582 6C 2dx2y2 -0.052895 0.062867 -0.176097 -0.287306 -0.357746 0.297849 6C 2dxy 0.173147 -0.091667 -0.172872 -0.239259 -0.281138 0.072296 6C 1f0 -0.036763 -0.011651 -0.013599 -0.019956 -0.035364 -0.016781 6C 1f+1 -0.008203 0.012015 0.023627 0.038630 0.029085 0.022864 6C 1f-1 0.080480 0.017561 -0.026897 -0.017031 -0.027423 -0.052994 6C 1f+2 0.167671 0.026022 -0.055188 -0.035289 -0.024724 -0.100405 6C 1f-2 -0.074236 -0.014675 -0.058206 -0.066029 -0.074865 -0.064119 6C 1f+3 0.142710 0.031315 0.046395 0.066946 0.068377 0.032735 6C 1f-3 0.170152 0.028913 -0.057206 -0.022615 -0.016734 -0.071661 7C 1s -0.001702 -0.000844 -0.029542 0.027611 0.023323 -0.012411 7C 2s -0.004932 -0.003856 -0.083745 0.075813 0.062703 -0.044756 7C 3s 0.024407 0.055251 0.666635 -0.604216 -0.414746 0.357009 7C 4s 0.097686 -0.056937 1.057008 -0.864362 -1.197501 0.845608 7C 5s 0.267713 0.236902 0.609910 -0.628580 -0.539611 1.096408 7C 1pz 0.056629 0.074088 -0.150127 0.138501 0.109252 -0.091488 7C 1px -0.204196 -0.259067 -0.010686 0.006830 0.000544 0.004229 7C 1py -0.050002 -0.063559 -0.091528 0.080238 0.061530 -0.052402 7C 2pz 0.096743 0.248405 -1.224295 1.105052 1.041125 -0.739608 7C 2px -0.712493 -0.928779 -0.165408 0.107916 0.094414 -0.025209 7C 2py -0.241126 -0.232936 -0.756551 0.688002 0.594735 -0.425913 7C 3pz 0.282249 0.414730 0.127953 0.296591 -0.066161 0.550256 7C 3px -0.416115 -0.615093 -0.020593 0.075005 -0.075476 0.119310 7C 3py -0.007921 -0.016908 0.018923 0.194077 -0.072536 0.351255 7C 1dz2 -0.041270 -0.081110 -0.056452 0.061155 0.046800 0.020241 7C 1dxz 0.046677 0.123139 -0.138549 0.129375 0.106863 -0.056119 7C 1dyz 0.010755 0.001308 0.023308 -0.005590 -0.009413 0.047977 7C 1dx2y2 0.033536 0.013253 0.178259 -0.171072 -0.162512 0.050077 7C 1dxy 0.018039 0.094472 0.091652 -0.085667 -0.082051 0.024784 7C 2dz2 -0.002393 0.054060 -0.189633 0.221615 0.225426 0.256345 7C 2dxz -0.119062 -0.155314 -0.230121 0.249956 0.226131 0.073016 7C 2dyz 0.015440 -0.034367 -0.277946 0.239440 0.198702 0.169682 7C 2dx2y2 0.053791 -0.001414 0.256688 -0.269577 -0.260951 -0.227330 7C 2dxy -0.124888 -0.109418 0.004795 -0.036202 -0.055579 -0.121600 7C 1f0 -0.078326 0.031125 -0.053866 0.038868 0.017411 -0.063294 7C 1f+1 0.077182 -0.047479 -0.033566 0.040550 0.031506 -0.009393 7C 1f-1 -0.059684 0.002212 -0.087966 0.073340 0.052153 -0.092308 7C 1f+2 0.033229 -0.015049 0.089987 -0.069310 -0.030091 0.078193 7C 1f-2 0.155688 -0.037779 -0.006136 0.013417 0.029618 0.014634 7C 1f+3 0.112167 -0.032733 0.019061 0.005299 0.005140 0.024208 7C 1f-3 0.031001 -0.018108 -0.046286 0.030728 0.021298 -0.023160 8C 1s 0.000981 0.001069 0.003849 0.005413 0.006516 0.000707 8C 2s 0.003285 -0.000147 0.004213 0.006214 0.007212 0.000779 8C 3s -0.075312 0.027950 0.090898 0.087298 0.098781 0.091212 8C 4s 0.036243 -0.056894 -0.827242 -1.058934 -1.221778 -0.329170 8C 5s -0.843697 0.436716 0.465116 0.239692 0.764184 1.305819 8C 1pz -0.003167 -0.006835 -0.001934 -0.003869 0.001109 0.005162 8C 1px 0.001556 0.023308 0.004947 0.008844 0.015226 0.003429 8C 1py 0.004768 0.004928 -0.003418 0.003489 0.001101 -0.004555 8C 2pz -0.170070 0.123639 0.287873 0.319714 0.347504 0.064047 8C 2px 0.147899 -0.118208 0.248442 0.300552 0.376573 0.083617 8C 2py 0.156994 -0.063900 -0.346176 -0.429345 -0.520275 -0.090078 8C 3pz 0.052568 -0.016639 -0.010507 0.078128 0.026434 -0.154570 8C 3px 0.025535 -0.139622 -0.097258 -0.071485 -0.189023 -0.070853 8C 3py -0.063256 0.011593 0.019758 -0.099826 0.021018 0.175395 8C 1dz2 -0.004018 -0.006754 -0.000293 -0.001914 -0.002512 0.001804 8C 1dxz 0.024085 0.015832 -0.011209 -0.007523 -0.008750 -0.016383 8C 1dyz 0.014908 0.014226 0.029925 0.039369 0.050602 0.009142 8C 1dx2y2 0.000681 0.012101 0.016798 0.019721 0.023341 0.005591 8C 1dxy -0.025057 -0.014722 0.016320 0.009242 0.007534 0.020859 8C 2dz2 0.043309 -0.070118 -0.013988 -0.000267 0.001565 0.010942 8C 2dxz 0.017798 0.088915 -0.026371 -0.029231 -0.017066 0.041217 8C 2dyz -0.032888 0.087608 0.190704 0.223425 0.265667 0.103341 8C 2dx2y2 -0.086531 0.102484 0.037820 0.077302 0.091707 -0.012504 8C 2dxy -0.018934 -0.095786 0.028516 0.052399 0.039246 -0.032462 8C 1f0 0.015277 0.017683 0.012086 0.013988 0.018964 -0.005156 8C 1f+1 0.000498 0.000852 0.028279 0.036650 0.041823 -0.005192 8C 1f-1 -0.015521 -0.017911 0.000516 0.004831 0.008925 -0.001342 8C 1f+2 -0.013338 -0.042871 -0.008212 -0.016664 -0.024116 -0.008744 8C 1f-2 0.032862 0.001810 -0.046838 -0.058585 -0.064171 -0.012021 8C 1f+3 -0.002836 -0.021624 0.031477 0.045719 0.048668 -0.004801 8C 1f-3 -0.027511 -0.044380 -0.013429 -0.031446 -0.039448 0.008952 9C 1s 0.000345 -0.000709 -0.004992 0.004666 0.004143 -0.000631 9C 2s 0.001837 0.000768 -0.005061 0.004984 0.004363 -0.000775 9C 3s -0.048316 -0.040340 -0.123503 0.111957 0.084711 -0.075468 9C 4s 0.013292 0.035622 1.056477 -1.066306 -0.876898 0.228457 9C 5s -0.578897 -0.492221 -0.253797 -0.002146 0.489020 -1.262055 9C 1pz -0.001021 0.007316 -0.003216 -0.002286 0.005588 -0.007416 9C 1px -0.002890 -0.025567 -0.003366 0.004460 0.004719 -0.003358 9C 1py -0.004559 -0.011756 -0.010605 0.003276 0.002920 -0.002229 9C 2pz -0.091099 -0.073573 -0.574828 0.535600 0.404151 -0.043320 9C 2px 0.152113 0.140356 -0.153569 0.141204 0.118953 -0.023906 9C 2py -0.093585 -0.045721 -0.402018 0.369579 0.323287 -0.049795 9C 3pz 0.084881 0.041253 -0.028248 0.142733 0.004174 0.232382 9C 3px -0.013296 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0.016182 -0.004049 2C 1dxy 0.003116 -0.009671 -0.026804 0.026513 -0.029757 0.011208 2C 2dz2 -0.013206 0.030888 -0.059552 0.069180 0.042851 0.012911 2C 2dxz -0.002133 0.024739 -0.003146 0.023452 -0.025270 0.027021 2C 2dyz 0.003929 -0.022103 -0.026807 0.035266 0.044453 0.004495 2C 2dx2y2 0.010076 -0.034168 0.042947 -0.054282 0.040505 -0.024630 2C 2dxy 0.012951 -0.031710 0.087430 -0.125535 0.105276 -0.039026 2C 1f0 -0.006503 0.023721 0.037670 -0.034906 0.067620 -0.017316 2C 1f+1 -0.022491 0.066743 -0.039616 0.055714 0.028567 0.017373 2C 1f-1 0.003846 -0.011341 0.009770 -0.010839 0.016924 -0.005304 2C 1f+2 0.018874 -0.041560 -0.019814 0.014221 -0.079548 0.010690 2C 1f-2 0.001326 -0.007259 -0.057889 0.058925 -0.055465 0.024746 2C 1f+3 0.008576 -0.013007 -0.045231 0.045473 -0.056267 0.021993 2C 1f-3 -0.027370 0.067006 -0.006613 0.019206 0.043213 0.002326 3C 1s -0.006571 -0.001951 -0.008348 -0.000926 0.005993 0.005598 3C 2s -0.008488 -0.002542 -0.011268 -0.002115 0.007418 0.007985 3C 3s 0.195213 0.060674 0.122487 -0.000300 -0.067952 -0.058401 3C 4s -0.000351 0.004776 0.449530 0.129166 -0.370579 -0.427324 3C 5s 0.766348 0.420110 -0.515380 -0.361492 0.440866 0.761268 3C 1pz 0.003998 -0.000818 -0.004627 -0.013842 -0.005770 0.013021 3C 1px 0.018571 0.005082 0.018981 -0.003426 -0.015642 -0.007472 3C 1py -0.012705 -0.000817 0.006344 0.022261 0.013904 -0.021021 3C 2pz -0.065795 -0.021309 -0.283906 -0.301976 -0.044632 0.388638 3C 2px 0.011132 0.028719 0.555073 0.468299 -0.128214 -0.781451 3C 2py 0.059285 0.031672 0.184307 0.263660 0.073731 -0.274209 3C 3pz 0.256586 0.090198 0.030781 -0.069036 -0.019221 0.053020 3C 3px -0.101314 -0.000058 -0.072050 0.013033 0.068529 0.072493 3C 3py -0.275267 -0.113522 -0.017825 0.069522 0.007898 -0.074442 3C 1dz2 0.004583 0.005894 0.022626 0.017569 -0.004219 -0.026458 3C 1dxz -0.016434 -0.009750 -0.096119 -0.088394 0.005698 0.122707 3C 1dyz -0.017098 -0.008444 -0.086110 -0.056366 0.028348 0.096275 3C 1dx2y2 -0.007423 -0.000695 -0.025557 -0.012489 0.013004 0.025462 3C 1dxy 0.024398 0.014682 0.108778 0.094569 -0.009858 -0.134796 3C 2dz2 0.030177 0.005956 -0.077807 -0.100781 -0.014608 0.132375 3C 2dxz 0.029168 0.011650 -0.039348 -0.078983 -0.007995 0.078665 3C 2dyz 0.001749 0.002886 -0.068564 -0.005387 0.077924 0.078487 3C 2dx2y2 -0.058753 -0.008761 0.129068 0.186533 0.027221 -0.229680 3C 2dxy -0.003774 -0.004821 0.022819 0.010636 0.003948 -0.014239 3C 1f0 0.036893 0.014971 0.067611 0.033927 -0.026170 -0.065611 3C 1f+1 0.061282 0.021940 0.034969 -0.022543 -0.042717 -0.004653 3C 1f-1 0.021989 0.002198 -0.033166 -0.045195 -0.008160 0.055358 3C 1f+2 0.019355 -0.000771 -0.077819 -0.080417 0.002947 0.106944 3C 1f-2 -0.040742 -0.010213 -0.024364 0.025167 0.041720 -0.001822 3C 1f+3 0.068152 0.015692 0.000692 -0.058138 -0.045042 0.040254 3C 1f-3 -0.044856 -0.015517 -0.124609 -0.083309 0.033437 0.136455 4C 1s 0.004888 -0.005974 0.006770 -0.008144 -0.017197 -0.000706 4C 2s 0.008070 -0.001341 0.017431 -0.017142 -0.042994 -0.000478 4C 3s 0.016889 -0.118236 -0.101911 0.041745 0.269901 -0.006426 4C 4s -0.414733 0.394096 -0.359948 0.590769 0.941502 0.018939 4C 5s 0.036301 -0.424499 -0.255556 0.098141 0.583122 -0.020461 4C 1pz -0.018414 0.013538 -0.069181 0.064417 0.046267 0.021348 4C 1px -0.004254 0.013825 0.115240 -0.105894 0.132181 -0.070700 4C 1py -0.012555 0.012306 0.006363 -0.006583 0.078058 -0.015329 4C 2pz 0.087585 -0.545456 -0.335555 0.238543 0.234125 0.079822 4C 2px 0.028830 -0.052307 0.352162 -0.211244 0.392724 -0.216025 4C 2py 0.018770 -0.345422 -0.048982 0.050391 0.292050 -0.058061 4C 3pz -0.106202 0.603858 -0.034627 0.184169 -0.060607 0.169391 4C 3px -0.042167 0.171494 0.155453 -0.075610 0.171530 -0.238498 4C 3py -0.057952 0.453770 0.033348 0.086875 0.073492 0.007586 4C 1dz2 0.044734 -0.106965 -0.065560 0.045588 -0.168613 0.037234 4C 1dxz 0.034414 -0.052916 0.180812 -0.197387 0.056708 -0.076970 4C 1dyz 0.025313 -0.087321 -0.000156 -0.020560 -0.021089 -0.006765 4C 1dx2y2 -0.056779 0.104148 -0.042951 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0.001313 35O 1f+3 -0.240571 -0.124592 -0.004572 -0.002334 -0.000314 -0.000431 35O 1f-3 -0.083249 -0.003039 -0.006793 -0.010054 -0.001538 -0.006508 726 727 728 729 730 731 23.21833 23.21988 23.31026 23.31050 23.51804 23.54280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000817 -0.000510 -0.000593 0.000952 -0.000089 -0.000130 0Cr 2s 0.002344 -0.002036 -0.002246 0.002656 -0.000379 -0.000482 0Cr 3s 0.016254 -0.011027 -0.012628 0.018832 -0.001969 -0.002757 0Cr 4s -0.026840 0.031149 0.033606 -0.029457 0.005853 0.007187 0Cr 5s -0.144094 -0.166314 -0.151689 -0.187580 -0.027525 -0.018421 0Cr 6s -0.014653 -0.013800 -0.008258 -0.020901 0.007508 0.015212 0Cr 1pz -0.000290 -0.001459 -0.001963 -0.000660 -0.001122 -0.002215 0Cr 1px 0.001568 -0.000810 -0.000447 0.001723 -0.000832 -0.000458 0Cr 1py 0.000057 0.001563 -0.001440 0.000387 0.002323 -0.001316 0Cr 2pz 0.001451 0.007802 0.010579 0.003463 0.005756 0.011611 0Cr 2px -0.008228 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3pz -0.124297 -0.034901 0.052420 0.027515 0.334979 -0.065630 6C 3px 0.018256 0.116331 -0.016213 0.026472 0.136882 0.016550 6C 3py 0.168719 0.059242 -0.050740 -0.052512 -0.392424 -0.026585 6C 1dz2 -0.025058 -0.028908 -0.002364 -0.004214 -0.105104 -0.006319 6C 1dxz -0.031569 -0.034594 -0.001905 -0.003365 -0.090134 -0.005019 6C 1dyz -0.024690 -0.033963 -0.003166 -0.005474 -0.148587 -0.007468 6C 1dx2y2 0.041268 0.046140 0.001511 0.005849 0.151437 0.007349 6C 1dxy 0.012950 0.012970 0.000039 0.001387 0.010666 0.000519 6C 2dz2 -0.124781 -0.134731 0.007760 -0.016264 -0.201653 -0.017735 6C 2dxz -0.303590 -0.339245 0.002692 -0.037777 -0.388694 -0.021390 6C 2dyz 0.199139 0.223855 -0.002874 0.010356 0.080711 0.004863 6C 2dx2y2 0.384017 0.417531 -0.006265 0.040276 0.494485 0.032492 6C 2dxy 0.262945 0.296091 0.002011 0.027377 0.283291 0.010178 6C 1f0 0.069838 0.073874 -0.000519 0.006688 0.065719 0.003019 6C 1f+1 0.013314 0.018226 0.001845 0.004972 0.124532 0.007086 6C 1f-1 0.037682 0.039503 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7C 3pz -0.018762 0.106998 0.002516 -0.216052 -0.105653 0.466720 7C 3px -0.015607 -0.021984 0.115159 0.063814 -0.012288 0.042698 7C 3py 0.003904 0.039562 0.055296 -0.081871 0.012955 0.247749 7C 1dz2 0.000371 -0.000644 -0.011872 -0.016312 0.000904 -0.021205 7C 1dxz 0.001764 -0.002724 -0.042774 -0.046731 0.008230 -0.101529 7C 1dyz 0.000470 0.002829 0.022948 0.019360 -0.007212 0.090245 7C 1dx2y2 -0.001769 0.003105 0.060296 0.065272 -0.014465 0.168075 7C 1dxy -0.001413 0.002555 0.034906 0.035942 -0.010046 0.118171 7C 2dz2 0.006827 -0.006605 -0.330255 -0.376083 0.027286 -0.306239 7C 2dxz -0.000945 -0.005414 -0.261709 -0.296845 0.026555 -0.318059 7C 2dyz 0.010114 -0.019604 -0.306175 -0.345240 0.027106 -0.205961 7C 2dx2y2 -0.000398 0.004121 0.363620 0.414751 -0.038884 0.458051 7C 2dxy 0.006015 -0.007933 0.096569 0.113893 -0.008848 0.160948 7C 1f0 0.001023 0.000738 0.000095 -0.003993 -0.005702 0.071087 7C 1f+1 0.002089 0.000491 0.035590 0.032935 -0.011662 0.153307 7C 1f-1 0.003864 -0.001710 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-0.000070 0.000702 0.000598 0.000291 3C 1s 0.219356 0.120330 -0.000205 0.000678 0.000656 0.000666 3C 2s -0.292149 -0.160545 0.000451 -0.001403 -0.001280 -0.001276 3C 3s 0.414545 0.256602 -0.002882 0.022344 -0.000859 -0.004483 3C 4s -0.815866 -0.668276 -0.004327 -0.094302 0.010475 0.037422 3C 5s 1.165961 0.180067 0.071399 0.084883 0.068557 -0.108685 3C 1pz -0.022960 -0.010407 -0.000196 0.000391 0.000308 0.000880 3C 1px -0.004781 -0.001975 -0.000430 0.001707 0.000405 0.001139 3C 1py 0.017402 0.009021 0.000465 -0.001834 -0.000284 -0.000936 3C 2pz -0.439393 -0.324793 0.014612 -0.029975 -0.008116 0.006189 3C 2px -0.201364 -0.144290 0.024982 -0.024335 0.021904 0.018071 3C 2py 0.549133 0.415306 -0.010478 0.045598 0.005196 -0.009148 3C 3pz 0.123868 -0.020452 0.004471 0.021535 -0.046188 -0.070941 3C 3px 0.153053 0.039744 -0.067948 -0.014516 0.131280 0.147875 3C 3py -0.158017 -0.021261 -0.009149 -0.034068 0.036199 0.052428 3C 1dz2 -0.003490 0.000362 -0.000888 -0.000602 0.000733 0.001929 3C 1dxz -0.004343 -0.003400 0.000755 -0.000239 0.000007 -0.001392 3C 1dyz -0.012693 -0.003606 -0.000825 0.002175 0.001141 -0.000397 3C 1dx2y2 0.005031 0.005274 0.000632 0.001546 -0.001677 -0.003100 3C 1dxy 0.012399 0.008901 -0.002346 -0.000216 0.000216 0.001675 3C 2dz2 -0.032304 -0.027709 0.002321 0.001864 -0.015613 -0.014353 3C 2dxz -0.089206 -0.074508 -0.001441 -0.002883 0.012660 0.019417 3C 2dyz 0.059245 0.045573 -0.006165 0.015720 0.013124 0.008777 3C 2dx2y2 0.101193 0.069570 -0.005803 -0.000511 0.025303 0.021913 3C 2dxy 0.078525 0.058379 -0.001479 0.005806 -0.021853 -0.022753 3C 1f0 -0.012372 -0.008481 -0.000982 0.000162 -0.000204 0.000684 3C 1f+1 0.021160 0.011857 0.000082 -0.000058 -0.000298 -0.000450 3C 1f-1 -0.017548 -0.010320 0.000514 0.001655 -0.000583 -0.002090 3C 1f+2 -0.043014 -0.023569 0.002027 0.003204 -0.001955 -0.003369 3C 1f-2 -0.074490 -0.039327 0.000019 0.001468 0.000250 -0.000527 3C 1f+3 0.045532 0.024855 0.000740 0.000332 -0.001189 -0.001016 3C 1f-3 -0.019836 -0.010770 0.001487 0.001134 -0.001087 -0.002002 4C 1s -0.458409 0.817530 0.001212 -0.000022 0.000496 0.001824 4C 2s 0.619998 -1.107965 -0.002515 0.000087 -0.001205 -0.004112 4C 3s -0.662438 1.243930 0.050506 -0.049179 0.016964 0.009270 4C 4s 0.060883 -0.270725 -0.262915 0.269190 -0.063431 0.006292 4C 5s -0.636638 1.528167 -0.103818 0.128356 -0.074128 -0.011015 4C 1pz -0.012624 0.017000 0.005870 0.000214 -0.006824 -0.008680 4C 1px -0.003589 0.005157 -0.009117 -0.004310 0.026289 0.032177 4C 1py -0.008054 0.011599 -0.001469 -0.000000 0.006701 0.007676 4C 2pz -0.553846 1.109570 -0.067015 0.026408 -0.205968 -0.108219 4C 2px -0.124509 0.229804 0.068203 0.023515 0.576027 0.408419 4C 2py -0.370537 0.723854 -0.006044 0.016693 0.114630 0.104204 4C 3pz 0.418861 0.263419 -0.076572 0.065629 0.102300 0.061905 4C 3px 0.020753 0.082524 0.116174 0.075032 -0.327867 -0.266993 4C 3py 0.260968 0.249629 -0.009842 0.077341 -0.066880 -0.067519 4C 1dz2 0.012559 -0.016235 0.003223 -0.000253 -0.015957 -0.015976 4C 1dxz 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0.000605 -0.007550 -0.020920 -0.014399 5C 1s -0.823799 -0.500783 0.000947 -0.000268 0.000748 0.002014 5C 2s 1.113908 0.678484 -0.001981 0.000605 -0.001738 -0.004538 5C 3s -1.204410 -0.771217 0.036298 -0.054365 0.018139 0.014348 5C 4s 0.138720 0.201136 -0.187155 0.290181 -0.063796 -0.018350 5C 5s -1.257006 -0.998147 -0.098488 0.098429 -0.063741 -0.008831 5C 1pz -0.011025 -0.004670 0.005154 0.000168 -0.008225 -0.010388 5C 1px -0.009180 -0.004444 -0.007794 -0.003994 0.026349 0.033467 5C 1py 0.016307 0.008173 -0.002995 -0.001346 0.004275 0.005889 5C 2pz -0.726990 -0.487593 -0.042375 0.013388 -0.201515 -0.131956 5C 2px -0.458295 -0.303633 0.032418 0.028843 0.574599 0.454930 5C 2py 0.942012 0.623980 0.037550 -0.012540 0.122123 0.060648 5C 3pz 0.184369 -0.291386 -0.058996 0.032656 0.094788 0.048330 5C 3px 0.061734 -0.219686 0.096968 0.096073 -0.339421 -0.309631 5C 3py -0.238603 0.470243 0.056932 -0.072040 -0.057235 0.002741 5C 1dz2 0.088684 0.047929 0.002719 -0.000199 -0.012007 -0.014205 5C 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-0.006193 0.003840 0.002551 0.004366 6C 1s -0.828063 -0.500913 -0.000013 -0.000984 -0.000746 0.002016 6C 2s 1.119669 0.678659 -0.000015 0.002071 0.001733 -0.004543 6C 3s -1.209981 -0.771414 0.041764 -0.050288 -0.018136 0.014387 6C 4s 0.135588 0.201212 -0.224799 0.262100 0.063847 -0.018481 6C 5s -1.259541 -0.998449 -0.066273 0.122457 0.063750 -0.008943 6C 1pz 0.011322 0.004663 0.001630 0.004892 -0.008219 0.010408 6C 1px 0.009249 0.004445 -0.006050 -0.006332 0.026328 -0.033528 6C 1py -0.016205 -0.008182 -0.002143 -0.002487 0.004271 -0.005899 6C 2pz 0.730136 0.487732 0.000751 -0.044431 -0.201442 0.132262 6C 2px 0.461350 0.303686 0.036897 0.022847 0.574276 -0.455838 6C 2py -0.948311 -0.624083 -0.001314 0.039565 0.122107 -0.060828 6C 3pz -0.181415 0.291200 0.014490 -0.065856 0.094710 -0.048541 6C 3px -0.062789 0.219680 0.119721 0.065567 -0.339255 0.310348 6C 3py 0.240608 -0.470202 -0.052829 0.075102 -0.057170 -0.002630 6C 1dz2 0.089205 0.047942 -0.000584 -0.002663 0.011997 -0.014228 6C 1dxz 0.077783 0.041095 0.004114 -0.000345 -0.016343 0.014378 6C 1dyz 0.125450 0.072078 0.001715 0.001315 -0.012871 0.011309 6C 1dx2y2 -0.129876 -0.072063 -0.000955 0.004368 -0.018390 0.020812 6C 1dxy -0.009851 -0.004038 -0.004096 -0.000667 0.024481 -0.024235 6C 2dz2 0.173886 0.127616 0.022587 -0.007695 0.101546 -0.078420 6C 2dxz 0.336207 0.243859 -0.005314 -0.018296 -0.150849 0.103597 6C 2dyz -0.082687 -0.072883 0.025299 -0.036615 -0.120528 0.091637 6C 2dx2y2 -0.421906 -0.301687 -0.023733 0.008201 -0.142714 0.121137 6C 2dxy -0.247786 -0.183537 0.019992 0.008349 0.217664 -0.158446 6C 1f0 -0.057321 -0.037624 0.001628 0.004278 0.014371 -0.008839 6C 1f+1 -0.105072 -0.059625 -0.006111 0.003191 -0.012247 0.010602 6C 1f-1 -0.011231 -0.008285 0.000569 -0.000038 0.012302 -0.008625 6C 1f+2 0.013508 0.002424 -0.000921 -0.004128 -0.003879 0.002183 6C 1f-2 0.087904 0.047127 0.002791 -0.006957 -0.030501 0.022221 6C 1f+3 -0.110821 -0.061457 -0.008887 0.002888 -0.011914 0.007127 6C 1f-3 0.110413 0.064262 0.001915 -0.007031 0.002546 -0.004372 7C 1s -0.507275 0.819170 -0.000325 -0.001168 -0.000494 0.001823 7C 2s 0.686066 -1.110182 0.000634 0.002436 0.001200 -0.004109 7C 3s -0.731731 1.246263 0.032742 -0.062429 -0.016949 0.009283 7C 4s 0.056943 -0.270605 -0.183085 0.328737 0.063421 0.006195 7C 5s -0.711037 1.530616 -0.093438 0.136099 0.074056 -0.011059 7C 1pz 0.013725 -0.017033 0.001878 0.005566 -0.006805 0.008681 7C 1px 0.003911 -0.005167 -0.006728 -0.007510 0.026223 -0.032183 7C 1py 0.008880 -0.011626 -0.000419 -0.001408 0.006685 -0.007677 7C 2pz 0.616687 -1.111719 0.006203 -0.071766 -0.205728 0.108447 7C 2px 0.137178 -0.230228 0.042007 0.058679 0.575231 -0.408975 7C 2py 0.411170 -0.725232 0.014284 -0.010550 0.114448 -0.104299 7C 3pz -0.443848 -0.262581 0.041083 -0.092101 0.102242 -0.061939 7C 3px -0.023018 -0.082437 0.105015 0.089962 -0.327311 0.267121 7C 3py -0.274327 -0.249197 0.071322 -0.031480 -0.066697 0.067537 7C 1dz2 0.013690 -0.016273 -0.000675 -0.003161 0.015926 -0.015987 7C 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0.001102 -0.001086 0.002004 9C 1s 0.187232 -0.252308 -0.000769 0.000403 -0.000409 0.000241 9C 2s -0.250222 0.337744 0.001578 -0.000878 0.000817 -0.000450 9C 3s 0.351620 -0.528089 -0.018059 0.012465 -0.003227 -0.002475 9C 4s -0.431286 1.003023 0.065027 -0.031602 0.005206 0.022809 9C 5s 0.999596 -0.805375 -0.067746 -0.053717 -0.087069 -0.060330 9C 1pz 0.010960 -0.011573 0.000920 -0.001146 0.000454 -0.000923 9C 1px 0.006100 -0.007734 0.000921 -0.000312 0.000083 -0.000256 9C 1py 0.019509 -0.028284 0.001127 -0.001182 0.000880 -0.001594 9C 2pz 0.374335 -0.738768 -0.030653 0.033523 -0.009947 -0.009205 9C 2px 0.045536 -0.077138 0.002846 0.026433 0.022250 -0.014391 9C 2py 0.208747 -0.417465 -0.024668 0.031266 -0.001698 -0.006041 9C 3pz -0.174611 0.099091 0.028825 -0.002204 -0.037908 0.061272 9C 3px -0.057461 0.052362 -0.043053 -0.060681 0.127992 -0.134812 9C 3py -0.126923 0.124652 0.013743 -0.021508 0.028624 -0.030797 9C 1dz2 -0.002868 0.006237 0.002080 -0.000791 -0.000493 0.002402 9C 1dxz 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34O 2dx2y2 0.252583 0.144609 0.010289 -0.007131 0.062047 -0.062846 34O 2dxy -0.105368 -0.071066 -0.015243 0.000983 -0.017575 0.012843 34O 1f0 0.002877 0.000368 -0.000272 -0.000416 -0.001071 0.000610 34O 1f+1 -0.068746 -0.040718 -0.000652 0.001140 -0.007775 0.008105 34O 1f-1 0.014431 0.008280 -0.000087 0.000009 0.000580 -0.001275 34O 1f+2 0.003647 0.002501 -0.001074 0.000288 0.000407 -0.000736 34O 1f-2 0.010065 0.005734 -0.000207 -0.000879 0.003949 -0.003442 34O 1f+3 -0.078097 -0.045243 -0.000360 0.001704 -0.009062 0.009511 34O 1f-3 0.050720 0.030817 -0.000136 -0.000515 0.005858 -0.005896 35O 1s 0.007702 -0.009444 0.076116 0.059715 -0.496088 0.523708 35O 2s 0.001444 -0.002536 -0.093151 -0.073103 0.613266 -0.648207 35O 3s -0.176007 0.244521 0.084714 0.069886 -0.653492 0.691279 35O 4s 0.590301 -0.763807 -0.107974 -0.071755 0.986713 -1.026635 35O 5s -0.065656 -0.853980 0.390523 -0.050713 -0.311963 0.555353 35O 1pz -0.006458 0.009501 0.001273 -0.000139 -0.002420 -0.000246 35O 1px -0.039363 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0.033168 0.117715 3C 5s 0.152723 0.035646 0.873124 -0.842170 0.087846 1.564649 3C 1pz -0.000323 0.000123 -0.003807 0.006146 -0.001031 -0.009537 3C 1px 0.000376 -0.000658 -0.006879 0.010082 -0.000002 -0.009970 3C 1py 0.000079 -0.000347 0.008628 -0.011016 0.000830 0.011766 3C 2pz 0.014186 -0.000322 -0.136593 0.157943 0.040972 -0.019507 3C 2px -0.021332 -0.007387 0.002941 -0.036334 0.008847 0.070517 3C 2py -0.000676 0.015524 0.155744 -0.189931 0.008351 0.016199 3C 3pz 0.069328 0.048676 0.094938 -0.071505 -0.014206 0.246533 3C 3px -0.151162 -0.155843 0.131084 -0.136523 -0.013993 0.177494 3C 3py -0.070239 -0.039449 -0.101162 0.088741 -0.070476 -0.252040 3C 1dz2 -0.001881 -0.001446 0.000359 -0.000856 0.003048 -0.001814 3C 1dxz 0.000407 0.000323 -0.001613 0.002032 0.000041 -0.000807 3C 1dyz -0.000468 0.000083 0.007247 -0.009971 -0.001385 0.003764 3C 1dx2y2 0.002312 0.002251 0.002202 -0.002147 0.001712 -0.001373 3C 1dxy -0.002656 -0.001855 0.001687 -0.001032 -0.001175 -0.001233 3C 2dz2 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0.057353 -0.429001 0.280105 4C 5s -0.062927 -0.070758 -0.385163 0.098647 -0.021646 -0.558581 4C 1pz -0.011298 -0.011332 -0.009312 0.000925 -0.018158 0.016558 4C 1px 0.035463 0.038817 0.001949 0.001872 -0.002705 0.005079 4C 1py 0.008812 0.009500 -0.002428 -0.003747 -0.009829 0.012811 4C 2pz -0.147054 -0.075169 -0.397842 0.033532 -0.468444 0.169926 4C 2px 0.397999 0.245263 -0.018354 -0.011155 -0.043697 0.019109 4C 2py 0.071895 0.054642 -0.242960 0.030841 -0.289525 0.099563 4C 3pz 0.013250 0.173371 0.543365 -0.166247 0.684910 -1.658790 4C 3px -0.302182 -0.408913 0.032864 -0.077376 0.080462 -0.243710 4C 3py -0.109554 -0.071864 0.322621 -0.001506 0.433743 -1.109256 4C 1dz2 -0.015574 -0.012020 0.006103 0.008573 0.008576 -0.008287 4C 1dxz 0.026916 0.018991 0.025027 0.002120 0.028492 -0.020507 4C 1dyz 0.000588 0.000951 -0.016485 -0.003388 -0.020262 0.015801 4C 1dx2y2 0.000946 0.001316 -0.034968 0.010487 -0.044688 0.032423 4C 1dxy 0.019448 0.014977 -0.021828 0.002773 -0.029266 0.022832 4C 2dz2 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-0.014091 0.018221 0.000164 -0.010846 30O 1f+3 -0.004753 -0.003817 0.000738 -0.001526 -0.001622 0.000496 30O 1f-3 0.006147 0.004608 -0.006503 0.007990 0.000982 -0.005753 31O 1s 0.494625 -0.464038 -0.546149 -0.728929 -0.039268 -0.478088 31O 2s -0.612499 0.575229 0.679763 0.909566 0.048992 0.598492 31O 3s 0.659508 -0.618396 -0.761630 -1.030275 -0.055192 -0.691245 31O 4s -1.002605 0.915936 1.178466 1.575853 0.090530 1.103543 31O 5s 0.482781 -0.528458 -0.704169 -0.980097 -0.091268 -1.489360 31O 1pz 0.014103 -0.007786 -0.019949 -0.022463 -0.001475 -0.012209 31O 1px -0.017993 0.016667 0.025915 0.033941 0.001039 0.017264 31O 1py -0.009760 0.005517 0.018853 0.017571 0.000678 0.010781 31O 2pz -0.110314 0.067528 0.137920 0.158935 0.004039 0.074617 31O 2px 0.150633 -0.126528 -0.171465 -0.211805 -0.007920 -0.101913 31O 2py 0.087354 -0.052458 -0.129684 -0.133907 -0.008204 -0.065595 31O 3pz -0.074145 -0.048115 0.169580 0.177320 0.005479 0.100795 31O 3px -0.007089 0.061840 0.113145 0.179049 0.021498 0.349112 31O 3py 0.091352 0.039559 -0.250774 -0.289498 0.004903 -0.242155 31O 1dz2 0.000890 -0.002085 -0.001153 -0.001974 0.003154 -0.002376 31O 1dxz -0.004654 0.002691 0.008580 0.009318 -0.000320 0.005376 31O 1dyz 0.003391 -0.002574 0.002663 0.007523 -0.001423 0.002806 31O 1dx2y2 -0.000080 0.001598 -0.002440 0.000078 0.001984 0.000712 31O 1dxy 0.008913 -0.005464 -0.009160 -0.010536 -0.001342 -0.008453 31O 2dz2 0.003210 0.002287 0.001603 0.005208 -0.014847 0.006870 31O 2dxz 0.044092 -0.026453 -0.062696 -0.070464 0.002862 -0.036547 31O 2dyz 0.009460 -0.006008 -0.040049 -0.062456 0.004034 -0.025809 31O 2dx2y2 -0.008569 0.002539 0.013917 0.003727 -0.008057 -0.000305 31O 2dxy -0.052953 0.032265 0.063043 0.071127 0.007928 0.045646 31O 1f0 0.003322 -0.001552 -0.009530 -0.011727 -0.000721 -0.008531 31O 1f+1 0.003541 -0.002973 -0.001783 -0.002780 0.002403 -0.001500 31O 1f-1 0.000578 0.000673 -0.004481 -0.006137 -0.000343 -0.003729 31O 1f+2 -0.002781 0.003016 0.002432 0.002797 -0.000570 0.000890 31O 1f-2 -0.007819 0.005525 0.014087 0.018223 0.000147 0.010848 31O 1f+3 0.004744 -0.003821 -0.000739 -0.001526 -0.001621 -0.000497 31O 1f-3 -0.006135 0.004613 0.006503 0.007991 0.000973 0.005754 32O 1s -0.000737 0.003377 0.029364 -0.022164 0.020321 0.001515 32O 2s 0.000889 -0.004204 -0.036374 0.027605 -0.025335 -0.001891 32O 3s 0.000079 0.005249 0.030990 -0.027002 0.026870 0.001892 32O 4s -0.000865 -0.003777 -0.000003 0.014158 -0.029607 -0.002124 32O 5s 0.008870 0.010657 -0.038473 -0.049558 0.029354 0.001300 32O 1pz -0.000820 0.000973 -0.000857 0.001617 -0.002529 -0.000053 32O 1px 0.000906 -0.000203 0.001771 0.000532 0.000587 0.000064 32O 1py -0.003871 -0.000136 0.000043 -0.002569 -0.002077 0.000100 32O 2pz 0.007467 0.005155 -0.004897 0.001932 0.002763 -0.002122 32O 2px -0.003845 0.000209 -0.008960 0.010040 -0.007338 -0.000935 32O 2py 0.011926 -0.000609 -0.000332 0.011175 0.006600 -0.000460 32O 3pz -0.000121 0.013788 -0.032185 -0.003287 0.003959 -0.004016 32O 3px 0.008770 -0.003463 -0.020675 -0.002776 0.005886 0.002520 32O 3py -0.006608 -0.010129 0.004075 0.014648 0.012252 0.005595 32O 1dz2 -0.000312 -0.001371 -0.001441 -0.000543 0.000465 -0.000184 32O 1dxz 0.000148 0.000883 -0.001067 0.002355 -0.003027 -0.000230 32O 1dyz -0.000718 -0.003085 -0.000752 0.000327 -0.001031 -0.001034 32O 1dx2y2 -0.000352 -0.000756 0.000130 0.001842 -0.000248 -0.000022 32O 1dxy -0.000779 -0.000076 0.000866 -0.002857 -0.002362 -0.000833 32O 2dz2 0.000499 0.003365 0.010068 -0.002894 0.000914 0.001362 32O 2dxz -0.001475 -0.004440 0.007149 -0.011738 0.011951 0.001175 32O 2dyz 0.001801 0.008421 -0.000414 0.000316 0.002733 0.004551 32O 2dx2y2 0.000618 0.002185 0.000284 -0.005905 0.001078 0.001031 32O 2dxy 0.003508 0.000685 -0.002562 0.008125 0.006071 0.001690 32O 1f0 -0.000066 0.000442 -0.001197 0.000691 -0.000954 0.000013 32O 1f+1 0.000244 0.000490 -0.001922 0.001566 -0.001124 0.000199 32O 1f-1 -0.000583 -0.000294 -0.000593 -0.000127 -0.000714 -0.000121 32O 1f+2 0.000290 0.000436 -0.000282 0.000004 0.001067 -0.000254 32O 1f-2 -0.000476 -0.000399 0.000776 -0.000660 0.000158 0.000746 32O 1f+3 0.000203 0.000300 -0.000070 0.001061 0.000287 0.000222 32O 1f-3 0.000063 0.000430 -0.000370 -0.000524 -0.000874 -0.000632 33O 1s -0.511319 0.472780 -0.541990 -0.028633 0.726206 0.491597 33O 2s 0.633204 -0.586101 0.674647 0.035744 -0.906390 -0.615458 33O 3s -0.681032 0.629589 -0.756859 -0.041025 1.029205 0.711698 33O 4s 1.035410 -0.933210 1.177106 0.060207 -1.582833 -1.139272 33O 5s -0.543896 0.573462 -0.719704 -0.008558 0.986514 1.541445 33O 1pz -0.014948 0.008046 -0.023326 -0.000768 0.024889 0.014994 33O 1px 0.019383 -0.017640 0.028908 0.002265 -0.036718 -0.019916 33O 1py 0.001646 -0.002660 -0.002105 -0.000139 -0.001683 0.000943 33O 2pz 0.120307 -0.071727 0.162013 0.011595 -0.182801 -0.092937 33O 2px -0.164692 0.134107 -0.193941 -0.012827 0.236284 0.118366 33O 2py -0.006471 0.014728 0.016050 -0.003318 -0.003917 -0.006171 33O 3pz 0.099056 0.079088 0.268982 0.019769 -0.299312 -0.222902 33O 3px -0.002797 -0.083955 0.052297 -0.012183 -0.104109 -0.282102 33O 3py 0.057556 0.005044 0.184694 0.025912 -0.232312 -0.266440 33O 1dz2 0.002567 0.000004 -0.000356 -0.003610 0.004092 0.002630 33O 1dxz 0.006559 -0.003389 0.010861 0.000453 -0.013688 -0.008658 33O 1dyz 0.005633 -0.004311 0.003052 0.001829 0.000247 -0.001884 33O 1dx2y2 -0.002459 0.000076 -0.005659 -0.001392 0.005763 0.003276 33O 1dxy 0.006039 -0.004362 0.002769 -0.001674 -0.004385 -0.004602 33O 2dz2 -0.006989 -0.000660 0.011997 0.015611 -0.028599 -0.015097 33O 2dxz -0.057856 0.032996 -0.083988 -0.006618 0.101762 0.056790 33O 2dyz -0.014502 0.010961 -0.002958 -0.008488 -0.011511 0.001728 33O 2dx2y2 0.030546 -0.015965 0.045520 0.005732 -0.047608 -0.025096 33O 2dxy -0.019887 0.012402 -0.014842 0.008826 0.022122 0.019732 33O 1f0 -0.004053 0.003679 -0.004478 -0.000839 0.005234 0.003928 33O 1f+1 -0.006173 0.004180 -0.008967 -0.002603 0.012411 0.007968 33O 1f-1 -0.002336 0.003121 0.003379 -0.000420 -0.004684 -0.004442 33O 1f+2 0.008539 -0.006055 0.013264 0.000244 -0.017063 -0.010755 33O 1f-2 -0.000898 0.000044 -0.003392 0.001236 0.004950 0.002845 33O 1f+3 0.002718 -0.001618 0.007401 0.000552 -0.009022 -0.006635 33O 1f-3 -0.003728 0.002701 0.000938 0.001620 -0.000825 -0.000134 34O 1s -0.458065 0.516106 -0.452195 -0.666056 -0.025091 -0.493438 34O 2s 0.567222 -0.639771 0.562875 0.831170 0.031314 0.617745 34O 3s -0.607559 0.684138 -0.630157 -0.940412 -0.035272 -0.712815 34O 4s 0.918496 -0.999671 0.959725 1.420877 0.052092 1.129115 34O 5s -0.605993 0.663839 -0.578794 -0.905200 -0.011562 -1.553260 34O 1pz 0.001032 -0.004311 0.000054 0.003059 -0.000172 0.001710 34O 1px -0.019816 0.020709 -0.033016 -0.041141 -0.001179 -0.022873 34O 1py 0.000119 0.001190 0.006271 0.003591 0.000240 0.002391 34O 2pz -0.016037 0.026157 0.004304 -0.004197 -0.002804 -0.007176 34O 2px 0.159065 -0.150204 0.207432 0.260388 0.005676 0.129680 34O 2py -0.003399 -0.003779 -0.045838 -0.040499 -0.004496 -0.015043 34O 3pz 0.049196 0.002904 0.178287 0.222133 0.008566 0.297840 34O 3px -0.015919 0.123350 0.086673 0.046409 0.003019 -0.126067 34O 3py -0.051006 -0.010144 -0.240618 -0.293401 -0.007291 -0.356425 34O 1dz2 0.001451 0.000320 0.004959 0.006539 0.001324 0.003547 34O 1dxz 0.001489 0.000575 -0.000038 -0.002940 0.002833 -0.002340 34O 1dyz -0.008247 0.005992 -0.002744 -0.001177 -0.000600 -0.004476 34O 1dx2y2 -0.005277 0.003740 -0.009124 -0.011142 0.000827 -0.007699 34O 1dxy 0.001237 -0.001051 0.003259 0.007232 0.002102 0.005197 34O 2dz2 -0.022851 0.013324 -0.040617 -0.051725 -0.005625 -0.026801 34O 2dxz -0.010193 0.002145 0.004810 0.018234 -0.013426 0.010642 34O 2dyz 0.025898 -0.016765 0.006384 -0.000539 0.003104 0.013445 34O 2dx2y2 0.042497 -0.032801 0.066374 0.079848 -0.004154 0.046295 34O 2dxy -0.010632 0.009236 -0.032040 -0.051873 -0.012217 -0.031408 34O 1f0 0.000572 -0.000722 0.000351 -0.000155 0.001922 -0.000527 34O 1f+1 -0.005321 0.005279 -0.010337 -0.014188 0.000224 -0.009687 34O 1f-1 0.000485 -0.001003 0.002827 0.004161 -0.000590 0.002480 34O 1f+2 0.000592 -0.000869 -0.001115 0.000009 -0.001138 -0.001343 34O 1f-2 0.004018 -0.003734 -0.005347 -0.006380 -0.000091 -0.004167 34O 1f+3 -0.006914 0.006597 -0.010356 -0.013846 0.000552 -0.009141 34O 1f-3 0.004449 -0.003649 0.007675 0.010827 0.002337 0.007562 35O 1s 0.507222 -0.521000 -0.422080 -0.036874 0.669091 0.516158 35O 2s -0.628109 0.645868 0.525417 0.046013 -0.835116 -0.646216 35O 3s 0.672856 -0.691937 -0.589370 -0.051817 0.946891 0.746479 35O 4s -1.014756 1.014475 0.903552 0.077007 -1.439189 -1.184885 35O 5s 0.659364 -0.630302 -0.543588 -0.073509 0.922626 1.597596 35O 1pz 0.000434 0.003105 -0.004414 0.000481 0.001046 0.000508 35O 1px 0.021460 -0.020681 -0.028587 -0.002114 0.038252 0.022150 35O 1py 0.006787 -0.006467 -0.014354 -0.000807 0.015357 0.009569 35O 2pz 0.002296 -0.015858 0.035020 0.001102 -0.027013 -0.006045 35O 2px -0.169531 0.153042 0.180704 0.014094 -0.240848 -0.128276 35O 2py -0.058828 0.051176 0.094393 0.001554 -0.108797 -0.055889 35O 3pz -0.076127 -0.029291 0.255808 0.025766 -0.325322 -0.418716 35O 3px 0.016266 -0.109894 0.037044 -0.004346 0.019903 0.198993 35O 3py -0.036907 -0.050673 0.162802 0.009105 -0.185828 -0.170897 35O 1dz2 -0.007308 0.004013 0.005913 -0.000478 -0.006656 -0.006254 35O 1dxz 0.002064 -0.002727 -0.002818 -0.002654 0.006687 0.005855 35O 1dyz -0.006889 0.004790 0.001169 -0.000031 0.001320 -0.001906 35O 1dx2y2 0.001107 -0.000366 -0.005085 -0.002690 0.005752 0.002955 35O 1dxy 0.003313 -0.001814 -0.006301 0.001536 0.010231 0.006535 35O 2dz2 0.042856 -0.026306 -0.039959 0.001947 0.046687 0.034326 35O 2dxz -0.007239 0.008914 0.023478 0.012774 -0.042559 -0.028902 35O 2dyz 0.018559 -0.011832 0.004816 0.000832 -0.018012 0.000168 35O 2dx2y2 -0.024835 0.018383 0.038913 0.015613 -0.045409 -0.023284 35O 2dxy -0.033850 0.024249 0.054278 -0.006607 -0.076354 -0.044241 35O 1f0 0.001827 -0.001667 -0.002900 -0.002263 0.004898 0.003010 35O 1f+1 0.007264 -0.006341 -0.005705 -0.000884 0.008157 0.006320 35O 1f-1 0.003917 -0.003842 -0.003039 0.000550 0.004952 0.002643 35O 1f+2 -0.004131 0.003315 -0.000660 0.000430 -0.000523 0.000154 35O 1f-2 0.000336 -0.000795 0.006093 0.000521 -0.008789 -0.005781 35O 1f+3 0.000833 -0.001246 -0.003517 -0.002725 0.004582 0.002839 35O 1f-3 0.007223 -0.005862 -0.013904 -0.000196 0.019102 0.013804 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Cr: 0.479157 4.136478 1 Cr: 0.479172 4.136515 2 C : -0.291066 -0.008755 3 C : -0.340975 -0.008805 4 C : 0.494345 0.026390 5 C : 0.527357 0.024519 6 C : 0.527371 0.024514 7 C : 0.494792 0.026368 8 C : -0.341219 -0.008806 9 C : -0.291721 -0.008756 10 H : 0.137801 0.000386 11 H : 0.140247 0.000986 12 H : 0.142371 0.001115 13 H : 0.151441 0.001102 14 H : 0.133960 0.000460 15 H : 0.145077 0.001614 16 H : 0.186449 0.001902 17 H : 0.289487 0.001501 18 H : 0.289595 0.001499 19 H : 0.186422 0.001903 20 H : 0.145077 0.001614 21 H : 0.134032 0.000460 22 H : 0.151559 0.001102 23 H : 0.142408 0.001114 24 H : 0.140148 0.000985 25 H : 0.137875 0.000386 26 O : -0.468019 -0.043955 27 O : -0.470381 -0.041828 28 O : -0.469202 -0.043813 29 O : -0.317478 -0.006828 30 O : -0.471161 -0.042467 31 O : -0.470786 -0.042468 32 O : -0.317615 -0.006830 33 O : -0.468888 -0.043813 34 O : -0.470442 -0.041829 35 O : -0.467191 -0.043960 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 8.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Crs : 6.496322 s : 6.496322 pz : 4.123018 p : 12.315182 px : 4.074591 py : 4.117574 dz2 : 0.986899 d : 4.705353 dxz : 1.064184 dyz : 0.582216 dx2y2 : 1.053903 dxy : 1.018151 f0 : 0.000502 f : 0.003987 f+1 : 0.000257 f-1 : 0.001057 f+2 : 0.000831 f-2 : 0.000583 f+3 : 0.000443 f-3 : 0.000314 1 Crs : 6.496315 s : 6.496315 pz : 4.123041 p : 12.315163 px : 4.074529 py : 4.117593 dz2 : 0.986965 d : 4.705364 dxz : 1.064128 dyz : 0.582240 dx2y2 : 1.053915 dxy : 1.018116 f0 : 0.000502 f : 0.003987 f+1 : 0.000257 f-1 : 0.001058 f+2 : 0.000831 f-2 : 0.000583 f+3 : 0.000443 f-3 : 0.000314 2 C s : 3.101828 s : 3.101828 pz : 0.945249 p : 3.140102 px : 1.117549 py : 1.077304 dz2 : 0.008485 d : 0.045127 dxz : 0.013722 dyz : 0.007286 dx2y2 : 0.012331 dxy : 0.003302 f0 : 0.000684 f : 0.004008 f+1 : 0.000547 f-1 : 0.000402 f+2 : 0.001167 f-2 : 0.000598 f+3 : 0.000458 f-3 : 0.000153 3 C s : 3.123549 s : 3.123549 pz : 1.065516 p : 3.166167 px : 1.097376 py : 1.003274 dz2 : 0.005708 d : 0.047118 dxz : 0.012636 dyz : 0.009906 dx2y2 : 0.006787 dxy : 0.012080 f0 : 0.000451 f : 0.004141 f+1 : 0.000089 f-1 : 0.000475 f+2 : 0.000790 f-2 : 0.001405 f+3 : 0.000318 f-3 : 0.000613 4 C s : 3.108849 s : 3.108849 pz : 0.717756 p : 2.087565 px : 0.648843 py : 0.720966 dz2 : 0.057694 d : 0.281965 dxz : 0.068427 dyz : 0.037889 dx2y2 : 0.062295 dxy : 0.055660 f0 : 0.004311 f : 0.027276 f+1 : 0.005473 f-1 : 0.001405 f+2 : 0.003258 f-2 : 0.005405 f+3 : 0.004584 f-3 : 0.002839 5 C s : 3.092210 s : 3.092210 pz : 0.709424 p : 2.078806 px : 0.650844 py : 0.718538 dz2 : 0.039959 d : 0.274845 dxz : 0.074909 dyz : 0.021820 dx2y2 : 0.065411 dxy : 0.072747 f0 : 0.002506 f : 0.026781 f+1 : 0.003253 f-1 : 0.002408 f+2 : 0.005570 f-2 : 0.002582 f+3 : 0.004975 f-3 : 0.005488 6 C s : 3.092199 s : 3.092199 pz : 0.709554 p : 2.078803 px : 0.650806 py : 0.718444 dz2 : 0.039986 d : 0.274846 dxz : 0.074939 dyz : 0.021821 dx2y2 : 0.065414 dxy : 0.072685 f0 : 0.002506 f : 0.026781 f+1 : 0.003253 f-1 : 0.002408 f+2 : 0.005569 f-2 : 0.002582 f+3 : 0.004975 f-3 : 0.005488 7 C s : 3.108641 s : 3.108641 pz : 0.717898 p : 2.087270 px : 0.648555 py : 0.720817 dz2 : 0.057688 d : 0.282018 dxz : 0.068466 dyz : 0.037893 dx2y2 : 0.062286 dxy : 0.055686 f0 : 0.004309 f : 0.027279 f+1 : 0.005476 f-1 : 0.001406 f+2 : 0.003258 f-2 : 0.005405 f+3 : 0.004586 f-3 : 0.002840 8 C s : 3.123683 s : 3.123683 pz : 1.065551 p : 3.166272 px : 1.097411 py : 1.003310 dz2 : 0.005708 d : 0.047124 dxz : 0.012642 dyz : 0.009903 dx2y2 : 0.006790 dxy : 0.012081 f0 : 0.000451 f : 0.004141 f+1 : 0.000089 f-1 : 0.000474 f+2 : 0.000790 f-2 : 0.001405 f+3 : 0.000318 f-3 : 0.000613 9 C s : 3.102114 s : 3.102114 pz : 0.945555 p : 3.140452 px : 1.117634 py : 1.077263 dz2 : 0.008492 d : 0.045147 dxz : 0.013728 dyz : 0.007285 dx2y2 : 0.012341 dxy : 0.003302 f0 : 0.000684 f : 0.004009 f+1 : 0.000547 f-1 : 0.000402 f+2 : 0.001167 f-2 : 0.000598 f+3 : 0.000458 f-3 : 0.000153 10 H s : 0.835333 s : 0.835333 pz : 0.008873 p : 0.026866 px : 0.009346 py : 0.008647 11 H s : 0.830553 s : 0.830553 pz : 0.008446 p : 0.029200 px : 0.010313 py : 0.010441 12 H s : 0.825482 s : 0.825482 pz : 0.010655 p : 0.032147 px : 0.011135 py : 0.010358 13 H s : 0.819329 s : 0.819329 pz : 0.009633 p : 0.029230 px : 0.009980 py : 0.009617 14 H s : 0.835793 s : 0.835793 pz : 0.010403 p : 0.030247 px : 0.009684 py : 0.010161 15 H s : 0.828026 s : 0.828026 pz : 0.008859 p : 0.026897 px : 0.008651 py : 0.009388 16 H s : 0.731509 s : 0.731509 pz : 0.025831 p : 0.082043 px : 0.026514 py : 0.029697 17 H s : 0.640875 s : 0.640875 pz : 0.023230 p : 0.069638 px : 0.023716 py : 0.022692 18 H s : 0.640758 s : 0.640758 pz : 0.023237 p : 0.069647 px : 0.023715 py : 0.022695 19 H s : 0.731522 s : 0.731522 pz : 0.025837 p : 0.082056 px : 0.026516 py : 0.029703 20 H s : 0.828027 s : 0.828027 pz : 0.008859 p : 0.026896 px : 0.008650 py : 0.009386 21 H s : 0.835723 s : 0.835723 pz : 0.010403 p : 0.030245 px : 0.009683 py : 0.010158 22 H s : 0.819212 s : 0.819212 pz : 0.009633 p : 0.029229 px : 0.009979 py : 0.009617 23 H s : 0.825448 s : 0.825448 pz : 0.010655 p : 0.032144 px : 0.011134 py : 0.010355 24 H s : 0.830648 s : 0.830648 pz : 0.008448 p : 0.029204 px : 0.010313 py : 0.010443 25 H s : 0.835262 s : 0.835262 pz : 0.008872 p : 0.026863 px : 0.009345 py : 0.008646 26 O s : 3.877189 s : 3.877189 pz : 1.671422 p : 4.561924 px : 1.384057 py : 1.506445 dz2 : 0.003997 d : 0.027211 dxz : 0.006247 dyz : 0.002114 dx2y2 : 0.007510 dxy : 0.007343 f0 : 0.000177 f : 0.001694 f+1 : 0.000219 f-1 : 0.000106 f+2 : 0.000173 f-2 : 0.000210 f+3 : 0.000446 f-3 : 0.000363 27 O s : 3.881214 s : 3.881214 pz : 1.636759 p : 4.561069 px : 1.307257 py : 1.617053 dz2 : 0.002885 d : 0.026401 dxz : 0.007190 dyz : 0.001373 dx2y2 : 0.007918 dxy : 0.007035 f0 : 0.000196 f : 0.001697 f+1 : 0.000251 f-1 : 0.000069 f+2 : 0.000272 f-2 : 0.000078 f+3 : 0.000390 f-3 : 0.000440 28 O s : 3.870717 s : 3.870717 pz : 1.458415 p : 4.570185 px : 1.505329 py : 1.606441 dz2 : 0.005221 d : 0.026619 dxz : 0.007920 dyz : 0.003293 dx2y2 : 0.005076 dxy : 0.005110 f0 : 0.000221 f : 0.001682 f+1 : 0.000445 f-1 : 0.000079 f+2 : 0.000336 f-2 : 0.000307 f+3 : 0.000126 f-3 : 0.000166 29 O s : 3.549388 s : 3.549388 pz : 1.301297 p : 4.755334 px : 1.640002 py : 1.814035 dz2 : 0.000230 d : 0.010594 dxz : 0.004632 dyz : 0.000942 dx2y2 : 0.002438 dxy : 0.002352 f0 : 0.000149 f : 0.002162 f+1 : 0.000733 f-1 : 0.000491 f+2 : 0.000298 f-2 : 0.000299 f+3 : 0.000100 f-3 : 0.000091 30 O s : 3.869690 s : 3.869690 pz : 1.487271 p : 4.573535 px : 1.587191 py : 1.499073 dz2 : 0.004680 d : 0.026268 dxz : 0.006509 dyz : 0.003352 dx2y2 : 0.005397 dxy : 0.006331 f0 : 0.000146 f : 0.001668 f+1 : 0.000276 f-1 : 0.000232 f+2 : 0.000264 f-2 : 0.000331 f+3 : 0.000217 f-3 : 0.000202 31 O s : 3.869533 s : 3.869533 pz : 1.487049 p : 4.573315 px : 1.587160 py : 1.499107 dz2 : 0.004679 d : 0.026269 dxz : 0.006511 dyz : 0.003352 dx2y2 : 0.005397 dxy : 0.006330 f0 : 0.000146 f : 0.001668 f+1 : 0.000276 f-1 : 0.000232 f+2 : 0.000264 f-2 : 0.000331 f+3 : 0.000217 f-3 : 0.000202 32 O s : 3.549321 s : 3.549321 pz : 1.301446 p : 4.755537 px : 1.640085 py : 1.814006 dz2 : 0.000231 d : 0.010594 dxz : 0.004633 dyz : 0.000942 dx2y2 : 0.002438 dxy : 0.002351 f0 : 0.000149 f : 0.002162 f+1 : 0.000733 f-1 : 0.000491 f+2 : 0.000298 f-2 : 0.000299 f+3 : 0.000100 f-3 : 0.000091 33 O s : 3.870682 s : 3.870682 pz : 1.458377 p : 4.569905 px : 1.505170 py : 1.606358 dz2 : 0.005220 d : 0.026619 dxz : 0.007920 dyz : 0.003294 dx2y2 : 0.005075 dxy : 0.005110 f0 : 0.000221 f : 0.001681 f+1 : 0.000445 f-1 : 0.000080 f+2 : 0.000336 f-2 : 0.000307 f+3 : 0.000126 f-3 : 0.000166 34 O s : 3.881303 s : 3.881303 pz : 1.636653 p : 4.561041 px : 1.307100 py : 1.617288 dz2 : 0.002885 d : 0.026401 dxz : 0.007189 dyz : 0.001372 dx2y2 : 0.007919 dxy : 0.007037 f0 : 0.000196 f : 0.001697 f+1 : 0.000251 f-1 : 0.000069 f+2 : 0.000272 f-2 : 0.000078 f+3 : 0.000390 f-3 : 0.000440 35 O s : 3.876666 s : 3.876666 pz : 1.671081 p : 4.561613 px : 1.384192 py : 1.506340 dz2 : 0.003998 d : 0.027218 dxz : 0.006247 dyz : 0.002115 dx2y2 : 0.007511 dxy : 0.007347 f0 : 0.000177 f : 0.001695 f+1 : 0.000219 f-1 : 0.000106 f+2 : 0.000173 f-2 : 0.000210 f+3 : 0.000446 f-3 : 0.000363 SPIN 0 Crs : 0.139638 s : 0.139638 pz : 0.036982 p : 0.110789 px : 0.038723 py : 0.035083 dz2 : 0.843025 d : 3.885463 dxz : 0.958468 dyz : 0.274851 dx2y2 : 0.925828 dxy : 0.883291 f0 : 0.000071 f : 0.000588 f+1 : 0.000075 f-1 : 0.000066 f+2 : 0.000114 f-2 : 0.000056 f+3 : 0.000111 f-3 : 0.000095 1 Crs : 0.139648 s : 0.139648 pz : 0.036988 p : 0.110797 px : 0.038724 py : 0.035085 dz2 : 0.843051 d : 3.885483 dxz : 0.958463 dyz : 0.274850 dx2y2 : 0.925841 dxy : 0.883278 f0 : 0.000071 f : 0.000588 f+1 : 0.000075 f-1 : 0.000066 f+2 : 0.000114 f-2 : 0.000056 f+3 : 0.000111 f-3 : 0.000095 2 C s : -0.003491 s : -0.003491 pz : -0.003771 p : -0.005957 px : -0.000274 py : -0.001913 dz2 : 0.000176 d : 0.000660 dxz : 0.000211 dyz : -0.000092 dx2y2 : 0.000333 dxy : 0.000033 f0 : 0.000023 f : 0.000033 f+1 : 0.000003 f-1 : -0.000005 f+2 : 0.000008 f-2 : -0.000000 f+3 : 0.000001 f-3 : 0.000003 3 C s : -0.003721 s : -0.003721 pz : -0.002251 p : -0.005840 px : -0.000855 py : -0.002734 dz2 : 0.000269 d : 0.000730 dxz : 0.000209 dyz : -0.000103 dx2y2 : 0.000228 dxy : 0.000128 f0 : 0.000006 f : 0.000026 f+1 : 0.000004 f-1 : 0.000010 f+2 : -0.000001 f-2 : 0.000001 f+3 : -0.000001 f-3 : 0.000008 4 C s : 0.009896 s : 0.009896 pz : 0.000599 p : 0.020315 px : 0.003780 py : 0.015936 dz2 : -0.001572 d : -0.003760 dxz : -0.000346 dyz : -0.002215 dx2y2 : -0.000370 dxy : 0.000743 f0 : 0.000006 f : -0.000061 f+1 : 0.000014 f-1 : 0.000011 f+2 : -0.000011 f-2 : -0.000028 f+3 : -0.000034 f-3 : -0.000019 5 C s : 0.009676 s : 0.009676 pz : 0.011182 p : 0.018189 px : 0.001152 py : 0.005855 dz2 : 0.000102 d : -0.003304 dxz : -0.000277 dyz : -0.001393 dx2y2 : -0.001235 dxy : -0.000500 f0 : -0.000007 f : -0.000043 f+1 : 0.000002 f-1 : -0.000020 f+2 : -0.000036 f-2 : 0.000005 f+3 : 0.000013 f-3 : -0.000000 6 C s : 0.009676 s : 0.009676 pz : 0.011179 p : 0.018184 px : 0.001152 py : 0.005853 dz2 : 0.000102 d : -0.003304 dxz : -0.000277 dyz : -0.001393 dx2y2 : -0.001235 dxy : -0.000500 f0 : -0.000007 f : -0.000043 f+1 : 0.000002 f-1 : -0.000020 f+2 : -0.000036 f-2 : 0.000005 f+3 : 0.000013 f-3 : -0.000000 7 C s : 0.009893 s : 0.009893 pz : 0.000597 p : 0.020297 px : 0.003778 py : 0.015922 dz2 : -0.001572 d : -0.003761 dxz : -0.000346 dyz : -0.002216 dx2y2 : -0.000370 dxy : 0.000743 f0 : 0.000006 f : -0.000061 f+1 : 0.000014 f-1 : 0.000011 f+2 : -0.000011 f-2 : -0.000028 f+3 : -0.000034 f-3 : -0.000019 8 C s : -0.003721 s : -0.003721 pz : -0.002251 p : -0.005841 px : -0.000855 py : -0.002734 dz2 : 0.000269 d : 0.000730 dxz : 0.000209 dyz : -0.000103 dx2y2 : 0.000228 dxy : 0.000128 f0 : 0.000006 f : 0.000026 f+1 : 0.000004 f-1 : 0.000010 f+2 : -0.000002 f-2 : 0.000001 f+3 : -0.000001 f-3 : 0.000008 9 C s : -0.003491 s : -0.003491 pz : -0.003770 p : -0.005958 px : -0.000274 py : -0.001914 dz2 : 0.000176 d : 0.000660 dxz : 0.000211 dyz : -0.000092 dx2y2 : 0.000333 dxy : 0.000033 f0 : 0.000023 f : 0.000033 f+1 : 0.000003 f-1 : -0.000005 f+2 : 0.000008 f-2 : -0.000000 f+3 : 0.000001 f-3 : 0.000003 10 H s : 0.000420 s : 0.000420 pz : -0.000021 p : -0.000034 px : 0.000003 py : -0.000016 11 H s : 0.001016 s : 0.001016 pz : -0.000014 p : -0.000030 px : 0.000005 py : -0.000022 12 H s : 0.001151 s : 0.001151 pz : -0.000018 p : -0.000036 px : 0.000002 py : -0.000020 13 H s : 0.001127 s : 0.001127 pz : -0.000006 p : -0.000025 px : 0.000003 py : -0.000021 14 H s : 0.000502 s : 0.000502 pz : -0.000018 p : -0.000042 px : -0.000006 py : -0.000018 15 H s : 0.001639 s : 0.001639 pz : -0.000014 p : -0.000026 px : 0.000000 py : -0.000011 16 H s : 0.001564 s : 0.001564 pz : 0.000014 p : 0.000338 px : 0.000265 py : 0.000059 17 H s : 0.001171 s : 0.001171 pz : 0.000042 p : 0.000330 px : 0.000205 py : 0.000083 18 H s : 0.001169 s : 0.001169 pz : 0.000042 p : 0.000330 px : 0.000205 py : 0.000083 19 H s : 0.001565 s : 0.001565 pz : 0.000014 p : 0.000338 px : 0.000265 py : 0.000059 20 H s : 0.001639 s : 0.001639 pz : -0.000014 p : -0.000026 px : 0.000000 py : -0.000011 21 H s : 0.000502 s : 0.000502 pz : -0.000018 p : -0.000042 px : -0.000006 py : -0.000018 22 H s : 0.001127 s : 0.001127 pz : -0.000006 p : -0.000025 px : 0.000003 py : -0.000021 23 H s : 0.001149 s : 0.001149 pz : -0.000018 p : -0.000036 px : 0.000002 py : -0.000020 24 H s : 0.001015 s : 0.001015 pz : -0.000014 p : -0.000030 px : 0.000005 py : -0.000022 25 H s : 0.000420 s : 0.000420 pz : -0.000021 p : -0.000034 px : 0.000003 py : -0.000016 26 O s : -0.011102 s : -0.011102 pz : -0.018400 p : -0.035840 px : -0.006426 py : -0.011015 dz2 : 0.000750 d : 0.002877 dxz : 0.000694 dyz : 0.000079 dx2y2 : 0.000669 dxy : 0.000685 f0 : 0.000031 f : 0.000110 f+1 : 0.000028 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000019 f+3 : 0.000019 f-3 : 0.000007 27 O s : -0.010973 s : -0.010973 pz : -0.009594 p : -0.033593 px : -0.009198 py : -0.014802 dz2 : 0.000560 d : 0.002639 dxz : 0.000501 dyz : 0.000118 dx2y2 : 0.000873 dxy : 0.000587 f0 : 0.000010 f : 0.000100 f+1 : 0.000006 f-1 : 0.000016 f+2 : 0.000014 f-2 : 0.000011 f+3 : 0.000025 f-3 : 0.000019 28 O s : -0.012788 s : -0.012788 pz : -0.020131 p : -0.033846 px : -0.004079 py : -0.009636 dz2 : 0.000886 d : 0.002717 dxz : 0.000975 dyz : 0.000323 dx2y2 : 0.000175 dxy : 0.000357 f0 : 0.000023 f : 0.000104 f+1 : 0.000015 f-1 : 0.000004 f+2 : 0.000019 f-2 : 0.000020 f+3 : 0.000011 f-3 : 0.000012 29 O s : -0.006470 s : -0.006470 pz : -0.002565 p : -0.002309 px : -0.000240 py : 0.000496 dz2 : 0.000200 d : 0.001933 dxz : 0.000528 dyz : 0.000052 dx2y2 : 0.000642 dxy : 0.000512 f0 : 0.000004 f : 0.000018 f+1 : 0.000004 f-1 : -0.000000 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000003 30 O s : -0.012240 s : -0.012240 pz : -0.009507 p : -0.032900 px : -0.005416 py : -0.017977 dz2 : 0.000848 d : 0.002575 dxz : 0.000371 dyz : 0.000344 dx2y2 : 0.000346 dxy : 0.000666 f0 : 0.000001 f : 0.000097 f+1 : 0.000018 f-1 : 0.000010 f+2 : 0.000020 f-2 : 0.000003 f+3 : 0.000013 f-3 : 0.000032 31 O s : -0.012239 s : -0.012239 pz : -0.009508 p : -0.032901 px : -0.005414 py : -0.017979 dz2 : 0.000848 d : 0.002575 dxz : 0.000371 dyz : 0.000344 dx2y2 : 0.000346 dxy : 0.000666 f0 : 0.000001 f : 0.000097 f+1 : 0.000018 f-1 : 0.000010 f+2 : 0.000020 f-2 : 0.000003 f+3 : 0.000013 f-3 : 0.000032 32 O s : -0.006470 s : -0.006470 pz : -0.002565 p : -0.002311 px : -0.000243 py : 0.000497 dz2 : 0.000200 d : 0.001934 dxz : 0.000528 dyz : 0.000052 dx2y2 : 0.000642 dxy : 0.000512 f0 : 0.000004 f : 0.000018 f+1 : 0.000004 f-1 : -0.000000 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000003 33 O s : -0.012788 s : -0.012788 pz : -0.020137 p : -0.033844 px : -0.004076 py : -0.009631 dz2 : 0.000885 d : 0.002715 dxz : 0.000975 dyz : 0.000323 dx2y2 : 0.000175 dxy : 0.000357 f0 : 0.000023 f : 0.000104 f+1 : 0.000015 f-1 : 0.000004 f+2 : 0.000019 f-2 : 0.000020 f+3 : 0.000011 f-3 : 0.000012 34 O s : -0.010973 s : -0.010973 pz : -0.009594 p : -0.033595 px : -0.009200 py : -0.014801 dz2 : 0.000560 d : 0.002639 dxz : 0.000501 dyz : 0.000118 dx2y2 : 0.000873 dxy : 0.000586 f0 : 0.000010 f : 0.000100 f+1 : 0.000006 f-1 : 0.000016 f+2 : 0.000014 f-2 : 0.000011 f+3 : 0.000025 f-3 : 0.000019 35 O s : -0.011102 s : -0.011102 pz : -0.018408 p : -0.035843 px : -0.006422 py : -0.011013 dz2 : 0.000750 d : 0.002875 dxz : 0.000693 dyz : 0.000079 dx2y2 : 0.000669 dxy : 0.000684 f0 : 0.000031 f : 0.000110 f+1 : 0.000028 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000019 f+3 : 0.000019 f-3 : 0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Cr: 0.023221 3.874800 1 Cr: 0.023166 3.874812 2 C : -0.126648 -0.000125 3 C : -0.140606 -0.000162 4 C : -0.471108 0.032114 5 C : -0.474322 0.029621 6 C : -0.474347 0.029618 7 C : -0.471076 0.032096 8 C : -0.140629 -0.000163 9 C : -0.126724 -0.000130 10 H : 0.074871 -0.000041 11 H : 0.101675 0.000447 12 H : 0.076646 0.000585 13 H : 0.102263 0.000550 14 H : 0.030212 -0.000050 15 H : 0.136189 0.000825 16 H : -0.046775 0.003618 17 H : 0.067135 0.002648 18 H : 0.067176 0.002648 19 H : -0.046800 0.003619 20 H : 0.136186 0.000825 21 H : 0.030211 -0.000050 22 H : 0.102278 0.000550 23 H : 0.076629 0.000584 24 H : 0.101643 0.000447 25 H : 0.074873 -0.000041 26 O : 0.114545 0.005117 27 O : 0.107946 0.005453 28 O : 0.106386 0.008069 29 O : 0.218004 0.028910 30 O : 0.100241 0.007633 31 O : 0.100357 0.007629 32 O : 0.217979 0.028912 33 O : 0.106497 0.008065 34 O : 0.107914 0.005453 35 O : 0.114793 0.005111 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Crs : 6.181463 s : 6.181463 pz : 4.172488 p : 12.485222 px : 4.137160 py : 4.175573 dz2 : 1.093179 d : 5.303367 dxz : 1.140460 dyz : 0.781731 dx2y2 : 1.182843 dxy : 1.105152 f0 : 0.000812 f : 0.006728 f+1 : 0.000425 f-1 : 0.001791 f+2 : 0.001434 f-2 : 0.000965 f+3 : 0.000777 f-3 : 0.000525 1 Crs : 6.181469 s : 6.181469 pz : 4.172496 p : 12.485232 px : 4.137159 py : 4.175576 dz2 : 1.093202 d : 5.303406 dxz : 1.140462 dyz : 0.781744 dx2y2 : 1.182843 dxy : 1.105155 f0 : 0.000812 f : 0.006728 f+1 : 0.000425 f-1 : 0.001791 f+2 : 0.001434 f-2 : 0.000965 f+3 : 0.000777 f-3 : 0.000525 2 C s : 2.681628 s : 2.681628 pz : 1.025293 p : 3.181452 px : 1.078057 py : 1.078102 dz2 : 0.045570 d : 0.231652 dxz : 0.067298 dyz : 0.050002 dx2y2 : 0.054164 dxy : 0.014618 f0 : 0.005685 f : 0.031916 f+1 : 0.003089 f-1 : 0.006238 f+2 : 0.005896 f-2 : 0.003333 f+3 : 0.003976 f-3 : 0.003699 3 C s : 2.689604 s : 2.689604 pz : 1.075294 p : 3.185817 px : 1.072020 py : 1.038503 dz2 : 0.019514 d : 0.234236 dxz : 0.058585 dyz : 0.061899 dx2y2 : 0.032573 dxy : 0.061664 f0 : 0.005365 f : 0.030950 f+1 : 0.001685 f-1 : 0.003408 f+2 : 0.003734 f-2 : 0.007078 f+3 : 0.004785 f-3 : 0.004895 4 C s : 2.728520 s : 2.728520 pz : 0.915024 p : 2.593015 px : 0.897068 py : 0.780923 dz2 : 0.194065 d : 0.982701 dxz : 0.255153 dyz : 0.121753 dx2y2 : 0.211777 dxy : 0.199953 f0 : 0.026787 f : 0.166871 f+1 : 0.034303 f-1 : 0.008547 f+2 : 0.019671 f-2 : 0.032036 f+3 : 0.027156 f-3 : 0.018370 5 C s : 2.730767 s : 2.730767 pz : 0.812762 p : 2.599781 px : 0.923307 py : 0.863712 dz2 : 0.141631 d : 0.978084 dxz : 0.242522 dyz : 0.098277 dx2y2 : 0.248331 dxy : 0.247324 f0 : 0.017230 f : 0.165690 f+1 : 0.020941 f-1 : 0.012951 f+2 : 0.030488 f-2 : 0.017863 f+3 : 0.032262 f-3 : 0.033956 6 C s : 2.730766 s : 2.730766 pz : 0.812772 p : 2.599809 px : 0.923303 py : 0.863734 dz2 : 0.141632 d : 0.978084 dxz : 0.242520 dyz : 0.098278 dx2y2 : 0.248335 dxy : 0.247319 f0 : 0.017229 f : 0.165689 f+1 : 0.020939 f-1 : 0.012951 f+2 : 0.030488 f-2 : 0.017863 f+3 : 0.032263 f-3 : 0.033955 7 C s : 2.728502 s : 2.728502 pz : 0.915018 p : 2.593006 px : 0.897051 py : 0.780936 dz2 : 0.194062 d : 0.982700 dxz : 0.255149 dyz : 0.121757 dx2y2 : 0.211784 dxy : 0.199947 f0 : 0.026785 f : 0.166869 f+1 : 0.034302 f-1 : 0.008548 f+2 : 0.019670 f-2 : 0.032035 f+3 : 0.027159 f-3 : 0.018369 8 C s : 2.689607 s : 2.689607 pz : 1.075304 p : 3.185837 px : 1.072024 py : 1.038509 dz2 : 0.019516 d : 0.234236 dxz : 0.058583 dyz : 0.061900 dx2y2 : 0.032574 dxy : 0.061663 f0 : 0.005364 f : 0.030949 f+1 : 0.001685 f-1 : 0.003408 f+2 : 0.003734 f-2 : 0.007078 f+3 : 0.004785 f-3 : 0.004895 9 C s : 2.681633 s : 2.681633 pz : 1.025334 p : 3.181514 px : 1.078062 py : 1.078118 dz2 : 0.045569 d : 0.231661 dxz : 0.067300 dyz : 0.049999 dx2y2 : 0.054178 dxy : 0.014616 f0 : 0.005685 f : 0.031916 f+1 : 0.003089 f-1 : 0.006238 f+2 : 0.005896 f-2 : 0.003333 f+3 : 0.003976 f-3 : 0.003699 10 H s : 0.818197 s : 0.818197 pz : 0.035234 p : 0.106932 px : 0.038138 py : 0.033559 11 H s : 0.794134 s : 0.794134 pz : 0.030022 p : 0.104190 px : 0.038456 py : 0.035712 12 H s : 0.797725 s : 0.797725 pz : 0.039983 p : 0.125629 px : 0.043065 py : 0.042581 13 H s : 0.793213 s : 0.793213 pz : 0.034886 p : 0.104524 px : 0.037212 py : 0.032425 14 H s : 0.836376 s : 0.836376 pz : 0.045777 p : 0.133412 px : 0.043697 py : 0.043938 15 H s : 0.779167 s : 0.779167 pz : 0.027636 p : 0.084644 px : 0.028163 py : 0.028845 16 H s : 0.736802 s : 0.736802 pz : 0.087385 p : 0.309972 px : 0.104735 py : 0.117852 17 H s : 0.689810 s : 0.689810 pz : 0.074971 p : 0.243055 px : 0.086235 py : 0.081849 18 H s : 0.689770 s : 0.689770 pz : 0.074975 p : 0.243054 px : 0.086235 py : 0.081845 19 H s : 0.736812 s : 0.736812 pz : 0.087387 p : 0.309987 px : 0.104744 py : 0.117856 20 H s : 0.779169 s : 0.779169 pz : 0.027636 p : 0.084646 px : 0.028164 py : 0.028845 21 H s : 0.836375 s : 0.836375 pz : 0.045777 p : 0.133414 px : 0.043698 py : 0.043938 22 H s : 0.793198 s : 0.793198 pz : 0.034886 p : 0.104525 px : 0.037214 py : 0.032425 23 H s : 0.797740 s : 0.797740 pz : 0.039985 p : 0.125632 px : 0.043068 py : 0.042579 24 H s : 0.794166 s : 0.794166 pz : 0.030024 p : 0.104190 px : 0.038452 py : 0.035714 25 H s : 0.818193 s : 0.818193 pz : 0.035235 p : 0.106934 px : 0.038139 py : 0.033560 26 O s : 3.330749 s : 3.330749 pz : 1.553233 p : 4.478129 px : 1.477913 py : 1.446982 dz2 : 0.011149 d : 0.071047 dxz : 0.016006 dyz : 0.007235 dx2y2 : 0.018050 dxy : 0.018607 f0 : 0.000724 f : 0.005531 f+1 : 0.000812 f-1 : 0.000267 f+2 : 0.000475 f-2 : 0.000764 f+3 : 0.001140 f-3 : 0.001350 27 O s : 3.336636 s : 3.336636 pz : 1.514227 p : 4.480687 px : 1.451877 py : 1.514584 dz2 : 0.008763 d : 0.069294 dxz : 0.015545 dyz : 0.003423 dx2y2 : 0.023311 dxy : 0.018252 f0 : 0.000526 f : 0.005436 f+1 : 0.000864 f-1 : 0.000193 f+2 : 0.000836 f-2 : 0.000153 f+3 : 0.001368 f-3 : 0.001496 28 O s : 3.332882 s : 3.332882 pz : 1.461561 p : 4.485439 px : 1.528963 py : 1.494916 dz2 : 0.015095 d : 0.069871 dxz : 0.023352 dyz : 0.009333 dx2y2 : 0.012860 dxy : 0.009231 f0 : 0.000645 f : 0.005421 f+1 : 0.001521 f-1 : 0.000176 f+2 : 0.001234 f-2 : 0.000864 f+3 : 0.000535 f-3 : 0.000446 29 O s : 3.128552 s : 3.128552 pz : 1.353741 p : 4.608065 px : 1.564767 py : 1.689557 dz2 : 0.005195 d : 0.039674 dxz : 0.021137 dyz : 0.006499 dx2y2 : 0.003663 dxy : 0.003181 f0 : 0.000041 f : 0.005704 f+1 : 0.002151 f-1 : 0.000995 f+2 : 0.000977 f-2 : 0.001203 f+3 : 0.000254 f-3 : 0.000083 30 O s : 3.337278 s : 3.337278 pz : 1.451975 p : 4.488440 px : 1.570633 py : 1.465833 dz2 : 0.009675 d : 0.068690 dxz : 0.015739 dyz : 0.013010 dx2y2 : 0.014855 dxy : 0.015411 f0 : 0.000465 f : 0.005350 f+1 : 0.000701 f-1 : 0.000481 f+2 : 0.000905 f-2 : 0.001235 f+3 : 0.000781 f-3 : 0.000782 31 O s : 3.337279 s : 3.337279 pz : 1.451903 p : 4.488323 px : 1.570614 py : 1.465806 dz2 : 0.009675 d : 0.068690 dxz : 0.015741 dyz : 0.013009 dx2y2 : 0.014855 dxy : 0.015410 f0 : 0.000465 f : 0.005350 f+1 : 0.000700 f-1 : 0.000482 f+2 : 0.000905 f-2 : 0.001235 f+3 : 0.000781 f-3 : 0.000782 32 O s : 3.128541 s : 3.128541 pz : 1.353774 p : 4.608108 px : 1.564785 py : 1.689549 dz2 : 0.005194 d : 0.039669 dxz : 0.021132 dyz : 0.006499 dx2y2 : 0.003664 dxy : 0.003181 f0 : 0.000041 f : 0.005704 f+1 : 0.002151 f-1 : 0.000995 f+2 : 0.000977 f-2 : 0.001203 f+3 : 0.000254 f-3 : 0.000083 33 O s : 3.332885 s : 3.332885 pz : 1.461518 p : 4.485320 px : 1.528960 py : 1.494842 dz2 : 0.015094 d : 0.069876 dxz : 0.023357 dyz : 0.009332 dx2y2 : 0.012861 dxy : 0.009232 f0 : 0.000645 f : 0.005421 f+1 : 0.001521 f-1 : 0.000176 f+2 : 0.001234 f-2 : 0.000864 f+3 : 0.000535 f-3 : 0.000446 34 O s : 3.336637 s : 3.336637 pz : 1.514258 p : 4.480715 px : 1.451858 py : 1.514600 dz2 : 0.008765 d : 0.069297 dxz : 0.015546 dyz : 0.003422 dx2y2 : 0.023314 dxy : 0.018251 f0 : 0.000526 f : 0.005436 f+1 : 0.000863 f-1 : 0.000193 f+2 : 0.000836 f-2 : 0.000154 f+3 : 0.001368 f-3 : 0.001496 35 O s : 3.330736 s : 3.330736 pz : 1.553114 p : 4.477897 px : 1.477888 py : 1.446895 dz2 : 0.011148 d : 0.071042 dxz : 0.016003 dyz : 0.007235 dx2y2 : 0.018051 dxy : 0.018604 f0 : 0.000724 f : 0.005532 f+1 : 0.000812 f-1 : 0.000267 f+2 : 0.000475 f-2 : 0.000764 f+3 : 0.001140 f-3 : 0.001350 SPIN 0 Crs : 0.039652 s : 0.039652 pz : 0.013470 p : 0.063531 px : 0.038160 py : 0.011901 dz2 : 0.820642 d : 3.770770 dxz : 0.933585 dyz : 0.255407 dx2y2 : 0.901380 dxy : 0.859755 f0 : 0.000093 f : 0.000847 f+1 : 0.000123 f-1 : 0.000057 f+2 : 0.000166 f-2 : 0.000076 f+3 : 0.000178 f-3 : 0.000154 1 Crs : 0.039654 s : 0.039654 pz : 0.013472 p : 0.063532 px : 0.038158 py : 0.011902 dz2 : 0.820663 d : 3.770779 dxz : 0.933576 dyz : 0.255407 dx2y2 : 0.901389 dxy : 0.859743 f0 : 0.000093 f : 0.000846 f+1 : 0.000123 f-1 : 0.000057 f+2 : 0.000166 f-2 : 0.000076 f+3 : 0.000178 f-3 : 0.000154 2 C s : -0.000330 s : -0.000330 pz : -0.001727 p : -0.002643 px : -0.000100 py : -0.000816 dz2 : 0.000843 d : 0.002554 dxz : 0.000397 dyz : 0.000273 dx2y2 : 0.001011 dxy : 0.000030 f0 : 0.000161 f : 0.000294 f+1 : 0.000034 f-1 : 0.000019 f+2 : 0.000060 f-2 : 0.000006 f+3 : 0.000007 f-3 : 0.000008 3 C s : -0.000401 s : -0.000401 pz : -0.001033 p : -0.002741 px : -0.000437 py : -0.001271 dz2 : 0.000819 d : 0.002708 dxz : 0.000648 dyz : 0.000142 dx2y2 : 0.000692 dxy : 0.000407 f0 : 0.000054 f : 0.000273 f+1 : 0.000025 f-1 : 0.000103 f+2 : 0.000016 f-2 : 0.000018 f+3 : 0.000013 f-3 : 0.000042 4 C s : 0.004029 s : 0.004029 pz : 0.007796 p : 0.028048 px : 0.004033 py : 0.016219 dz2 : -0.000928 d : 0.000254 dxz : -0.000176 dyz : -0.000506 dx2y2 : 0.000472 dxy : 0.001391 f0 : 0.000008 f : -0.000216 f+1 : 0.000017 f-1 : 0.000006 f+2 : 0.000029 f-2 : -0.000165 f+3 : -0.000091 f-3 : -0.000020 5 C s : 0.003709 s : 0.003709 pz : 0.012509 p : 0.025759 px : 0.002575 py : 0.010675 dz2 : 0.000622 d : 0.000241 dxz : 0.000473 dyz : -0.000483 dx2y2 : -0.000710 dxy : 0.000338 f0 : 0.000028 f : -0.000087 f+1 : 0.000045 f-1 : -0.000017 f+2 : -0.000119 f-2 : 0.000008 f+3 : 0.000031 f-3 : -0.000064 6 C s : 0.003709 s : 0.003709 pz : 0.012508 p : 0.025756 px : 0.002575 py : 0.010673 dz2 : 0.000622 d : 0.000240 dxz : 0.000474 dyz : -0.000483 dx2y2 : -0.000710 dxy : 0.000338 f0 : 0.000028 f : -0.000087 f+1 : 0.000045 f-1 : -0.000017 f+2 : -0.000119 f-2 : 0.000008 f+3 : 0.000031 f-3 : -0.000064 7 C s : 0.004028 s : 0.004028 pz : 0.007791 p : 0.028033 px : 0.004031 py : 0.016210 dz2 : -0.000928 d : 0.000252 dxz : -0.000176 dyz : -0.000507 dx2y2 : 0.000472 dxy : 0.001391 f0 : 0.000007 f : -0.000216 f+1 : 0.000017 f-1 : 0.000006 f+2 : 0.000029 f-2 : -0.000166 f+3 : -0.000091 f-3 : -0.000020 8 C s : -0.000401 s : -0.000401 pz : -0.001033 p : -0.002742 px : -0.000437 py : -0.001271 dz2 : 0.000819 d : 0.002707 dxz : 0.000648 dyz : 0.000142 dx2y2 : 0.000692 dxy : 0.000407 f0 : 0.000054 f : 0.000273 f+1 : 0.000025 f-1 : 0.000103 f+2 : 0.000016 f-2 : 0.000018 f+3 : 0.000013 f-3 : 0.000042 9 C s : -0.000331 s : -0.000331 pz : -0.001728 p : -0.002645 px : -0.000100 py : -0.000817 dz2 : 0.000842 d : 0.002552 dxz : 0.000396 dyz : 0.000273 dx2y2 : 0.001010 dxy : 0.000030 f0 : 0.000161 f : 0.000294 f+1 : 0.000034 f-1 : 0.000019 f+2 : 0.000060 f-2 : 0.000006 f+3 : 0.000007 f-3 : 0.000008 10 H s : 0.000071 s : 0.000071 pz : -0.000077 p : -0.000112 px : 0.000000 py : -0.000035 11 H s : 0.000589 s : 0.000589 pz : -0.000072 p : -0.000142 px : -0.000008 py : -0.000062 12 H s : 0.000790 s : 0.000790 pz : -0.000124 p : -0.000205 px : -0.000011 py : -0.000071 13 H s : 0.000703 s : 0.000703 pz : -0.000042 p : -0.000152 px : -0.000022 py : -0.000089 14 H s : 0.000108 s : 0.000108 pz : -0.000049 p : -0.000158 px : -0.000043 py : -0.000065 15 H s : 0.000958 s : 0.000958 pz : -0.000061 p : -0.000132 px : -0.000020 py : -0.000052 16 H s : 0.001043 s : 0.001043 pz : 0.000141 p : 0.002575 px : 0.001918 py : 0.000517 17 H s : 0.000853 s : 0.000853 pz : 0.000042 p : 0.001795 px : 0.001393 py : 0.000360 18 H s : 0.000853 s : 0.000853 pz : 0.000042 p : 0.001795 px : 0.001393 py : 0.000360 19 H s : 0.001043 s : 0.001043 pz : 0.000141 p : 0.002576 px : 0.001918 py : 0.000517 20 H s : 0.000958 s : 0.000958 pz : -0.000061 p : -0.000132 px : -0.000020 py : -0.000052 21 H s : 0.000108 s : 0.000108 pz : -0.000049 p : -0.000158 px : -0.000043 py : -0.000065 22 H s : 0.000703 s : 0.000703 pz : -0.000042 p : -0.000152 px : -0.000022 py : -0.000089 23 H s : 0.000789 s : 0.000789 pz : -0.000124 p : -0.000205 px : -0.000011 py : -0.000071 24 H s : 0.000589 s : 0.000589 pz : -0.000072 p : -0.000142 px : -0.000008 py : -0.000062 25 H s : 0.000071 s : 0.000071 pz : -0.000077 p : -0.000112 px : 0.000000 py : -0.000035 26 O s : -0.000356 s : -0.000356 pz : -0.004508 p : -0.003879 px : 0.003152 py : -0.002522 dz2 : 0.002453 d : 0.008978 dxz : 0.002300 dyz : 0.000809 dx2y2 : 0.001668 dxy : 0.001748 f0 : 0.000095 f : 0.000373 f+1 : 0.000077 f-1 : 0.000017 f+2 : 0.000035 f-2 : 0.000049 f+3 : 0.000064 f-3 : 0.000036 27 O s : -0.000021 s : -0.000021 pz : -0.000776 p : -0.003120 px : 0.000574 py : -0.002918 dz2 : 0.001609 d : 0.008256 dxz : 0.001461 dyz : 0.000966 dx2y2 : 0.002334 dxy : 0.001887 f0 : 0.000029 f : 0.000337 f+1 : 0.000027 f-1 : 0.000058 f+2 : 0.000054 f-2 : 0.000031 f+3 : 0.000069 f-3 : 0.000070 28 O s : -0.000143 s : -0.000143 pz : -0.006776 p : -0.000846 px : 0.005663 py : 0.000268 dz2 : 0.002541 d : 0.008703 dxz : 0.002784 dyz : 0.001298 dx2y2 : 0.000704 dxy : 0.001377 f0 : 0.000079 f : 0.000355 f+1 : 0.000059 f-1 : 0.000016 f+2 : 0.000058 f-2 : 0.000073 f+3 : 0.000030 f-3 : 0.000039 29 O s : 0.005675 s : 0.005675 pz : 0.002169 p : 0.018128 px : 0.011724 py : 0.004234 dz2 : 0.000337 d : 0.004964 dxz : 0.001449 dyz : 0.000196 dx2y2 : 0.001819 dxy : 0.001162 f0 : 0.000009 f : 0.000144 f+1 : 0.000038 f-1 : 0.000005 f+2 : 0.000024 f-2 : 0.000002 f+3 : 0.000035 f-3 : 0.000032 30 O s : 0.000105 s : 0.000105 pz : -0.001798 p : -0.000975 px : 0.006421 py : -0.005599 dz2 : 0.002264 d : 0.008176 dxz : 0.001165 dyz : 0.001087 dx2y2 : 0.001428 dxy : 0.002232 f0 : 0.000016 f : 0.000327 f+1 : 0.000057 f-1 : 0.000052 f+2 : 0.000041 f-2 : 0.000029 f+3 : 0.000049 f-3 : 0.000082 31 O s : 0.000105 s : 0.000105 pz : -0.001798 p : -0.000978 px : 0.006423 py : -0.005602 dz2 : 0.002264 d : 0.008175 dxz : 0.001165 dyz : 0.001087 dx2y2 : 0.001428 dxy : 0.002232 f0 : 0.000016 f : 0.000327 f+1 : 0.000057 f-1 : 0.000052 f+2 : 0.000041 f-2 : 0.000029 f+3 : 0.000049 f-3 : 0.000082 32 O s : 0.005675 s : 0.005675 pz : 0.002170 p : 0.018128 px : 0.011724 py : 0.004234 dz2 : 0.000337 d : 0.004965 dxz : 0.001450 dyz : 0.000197 dx2y2 : 0.001820 dxy : 0.001162 f0 : 0.000009 f : 0.000144 f+1 : 0.000038 f-1 : 0.000005 f+2 : 0.000023 f-2 : 0.000002 f+3 : 0.000035 f-3 : 0.000032 33 O s : -0.000143 s : -0.000143 pz : -0.006780 p : -0.000846 px : 0.005664 py : 0.000270 dz2 : 0.002540 d : 0.008700 dxz : 0.002783 dyz : 0.001297 dx2y2 : 0.000703 dxy : 0.001376 f0 : 0.000079 f : 0.000355 f+1 : 0.000059 f-1 : 0.000016 f+2 : 0.000058 f-2 : 0.000073 f+3 : 0.000030 f-3 : 0.000039 34 O s : -0.000021 s : -0.000021 pz : -0.000774 p : -0.003119 px : 0.000573 py : -0.002918 dz2 : 0.001609 d : 0.008256 dxz : 0.001461 dyz : 0.000966 dx2y2 : 0.002333 dxy : 0.001887 f0 : 0.000029 f : 0.000337 f+1 : 0.000027 f-1 : 0.000058 f+2 : 0.000054 f-2 : 0.000031 f+3 : 0.000069 f-3 : 0.000070 35 O s : -0.000355 s : -0.000355 pz : -0.004516 p : -0.003880 px : 0.003157 py : -0.002521 dz2 : 0.002452 d : 0.008974 dxz : 0.002299 dyz : 0.000809 dx2y2 : 0.001667 dxy : 0.001747 f0 : 0.000095 f : 0.000373 f+1 : 0.000077 f-1 : 0.000017 f+2 : 0.000035 f-2 : 0.000049 f+3 : 0.000064 f-3 : 0.000036 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Cr 23.5208 24.0000 0.4792 6.3594 2.6259 3.7336 1 Cr 23.5208 24.0000 0.4792 6.3594 2.6257 3.7336 2 C 6.2911 6.0000 -0.2911 3.9189 3.9189 0.0000 3 C 6.3410 6.0000 -0.3410 3.9185 3.9184 0.0000 4 C 5.5057 6.0000 0.4943 3.8317 3.8309 0.0007 5 C 5.4726 6.0000 0.5274 3.8394 3.8388 0.0006 6 C 5.4726 6.0000 0.5274 3.8391 3.8385 0.0006 7 C 5.5052 6.0000 0.4948 3.8314 3.8307 0.0007 8 C 6.3412 6.0000 -0.3412 3.9185 3.9184 0.0000 9 C 6.2917 6.0000 -0.2917 3.9194 3.9193 0.0000 10 H 0.8622 1.0000 0.1378 0.9891 0.9891 0.0000 11 H 0.8598 1.0000 0.1402 0.9859 0.9859 0.0000 12 H 0.8576 1.0000 0.1424 0.9884 0.9884 0.0000 13 H 0.8486 1.0000 0.1514 0.9784 0.9784 0.0000 14 H 0.8660 1.0000 0.1340 1.0015 1.0015 0.0000 15 H 0.8549 1.0000 0.1451 0.9723 0.9723 0.0000 16 H 0.8136 1.0000 0.1864 1.0301 1.0301 0.0000 17 H 0.7105 1.0000 0.2895 0.9520 0.9520 0.0000 18 H 0.7104 1.0000 0.2896 0.9520 0.9520 0.0000 19 H 0.8136 1.0000 0.1864 1.0302 1.0302 0.0000 20 H 0.8549 1.0000 0.1451 0.9723 0.9723 0.0000 21 H 0.8660 1.0000 0.1340 1.0014 1.0014 0.0000 22 H 0.8484 1.0000 0.1516 0.9784 0.9784 0.0000 23 H 0.8576 1.0000 0.1424 0.9883 0.9883 0.0000 24 H 0.8599 1.0000 0.1401 0.9859 0.9859 0.0000 25 H 0.8621 1.0000 0.1379 0.9890 0.9890 0.0000 26 O 8.4680 8.0000 -0.4680 1.9997 1.9983 0.0014 27 O 8.4704 8.0000 -0.4704 1.9918 1.9905 0.0013 28 O 8.4692 8.0000 -0.4692 1.9901 1.9885 0.0016 29 O 8.3175 8.0000 -0.3175 2.1510 2.1499 0.0011 30 O 8.4712 8.0000 -0.4712 1.9775 1.9760 0.0015 31 O 8.4708 8.0000 -0.4708 1.9779 1.9764 0.0015 32 O 8.3176 8.0000 -0.3176 2.1510 2.1499 0.0011 33 O 8.4689 8.0000 -0.4689 1.9902 1.9886 0.0016 34 O 8.4704 8.0000 -0.4704 1.9916 1.9903 0.0013 35 O 8.4672 8.0000 -0.4672 2.0009 1.9995 0.0014 Mayer bond orders larger than 0.1 B( 0-Cr, 1-Cr) : 0.1751 B( 0-Cr, 26-O ) : 0.5462 B( 0-Cr, 27-O ) : 0.5342 B( 0-Cr, 29-O ) : 0.2210 B( 0-Cr, 31-O ) : 0.5439 B( 0-Cr, 33-O ) : 0.5543 B( 1-Cr, 28-O ) : 0.5538 B( 1-Cr, 30-O ) : 0.5437 B( 1-Cr, 32-O ) : 0.2209 B( 1-Cr, 34-O ) : 0.5344 B( 1-Cr, 35-O ) : 0.5468 B( 2-C , 4-C ) : 1.0068 B( 2-C , 10-H ) : 0.9720 B( 2-C , 11-H ) : 0.9673 B( 2-C , 12-H ) : 0.9659 B( 3-C , 5-C ) : 1.0153 B( 3-C , 13-H ) : 0.9482 B( 3-C , 14-H ) : 1.0051 B( 3-C , 15-H ) : 0.9456 B( 4-C , 26-O ) : 1.3942 B( 4-C , 28-O ) : 1.3939 B( 5-C , 27-O ) : 1.3996 B( 5-C , 30-O ) : 1.3909 B( 6-C , 8-C ) : 1.0152 B( 6-C , 31-O ) : 1.3911 B( 6-C , 34-O ) : 1.3992 B( 7-C , 9-C ) : 1.0067 B( 7-C , 33-O ) : 1.3934 B( 7-C , 35-O ) : 1.3947 B( 8-C , 20-H ) : 0.9455 B( 8-C , 21-H ) : 1.0050 B( 8-C , 22-H ) : 0.9482 B( 9-C , 23-H ) : 0.9660 B( 9-C , 24-H ) : 0.9673 B( 9-C , 25-H ) : 0.9719 B( 16-H , 29-O ) : 1.0136 B( 17-H , 29-O ) : 0.9428 B( 18-H , 32-O ) : 0.9427 B( 19-H , 32-O ) : 1.0136 ------------------------- FLIP-SPIN BROKEN SYMMETRY ------------------------- Flipping spin on atom Cr 1 Before flipping the spin we have: Multiplicity ... 9 Number of unpaired electrons ... 8 Number of spin-up electrons ... 100 Number of spin-down electrons ... 92 HOMO spin-up ... 99 HOMO spin-down ... 91 After flipping the spin we have: Multiplicity ... 1 Number of unpaired electrons ... 0 Number of spin-up electrons ... 96 Number of spin-down electrons ... 96 HOMO spin-up ... 95 HOMO spin-down ... 95 -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17644 ( 0.0 sec) # of grid points (after weights+screening) ... 15998 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 15998 Total number of batches ... 268 Average number of points per batch ... 59 Average number of grid points per atom ... 444 Average number of shells per batch ... 143.61 (49.18%) Average number of basis functions per batch ... 359.42 (48.31%) Average number of large shells per batch ... 95.19 (66.29%) Average number of large basis fcns per batch ... 237.79 (66.16%) Maximum spatial batch extension ... 21.47, 20.84, 16.59 au Average spatial batch extension ... 4.23, 4.54, 4.10 au General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 26724 ( 0.0 sec) # of grid points (after weights+screening) ... 24104 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 24104 Total number of batches ... 392 Average number of points per batch ... 61 Average number of grid points per atom ... 670 Average number of shells per batch ... 136.88 (46.88%) Average number of basis functions per batch ... 339.71 (45.66%) Average number of large shells per batch ... 89.85 (65.64%) Average number of large basis fcns per batch ... 223.18 (65.70%) Maximum spatial batch extension ... 19.69, 20.66, 19.12 au Average spatial batch extension ... 3.79, 4.15, 3.91 au General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-194 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 95232 ( 0.1 sec) # of grid points (after weights+screening) ... 84792 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 5.0 sec Total number of grid points ... 84792 Total number of batches ... 1346 Average number of points per batch ... 62 Average number of grid points per atom ... 2355 Average number of shells per batch ... 125.94 (43.13%) Average number of basis functions per batch ... 310.16 (41.69%) Average number of large shells per batch ... 82.49 (65.50%) Average number of large basis fcns per batch ... 204.05 (65.79%) Maximum spatial batch extension ... 18.76, 20.33, 19.01 au Average spatial batch extension ... 2.67, 2.71, 2.68 au Time for X-Grid setup = 10.062 sec Time for 1-center integral setup = 9.392 sec Time for 1-center integral setup = 9.407 sec -------------------- COSMO INITIALIZATION -------------------- Epsilon ... 80.4000 Refractive Index ... 1.3300 Potential Evaluation ... ANALYTIC Technical COSMO parameters: rsolv ... 1.3000 routf ... 0.8500 disex ... 10.0000 nppa ... 1082 nspa ... 92 Radii: Radius for Cr used is 4.2009 Bohr (= 2.2230 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Initializing COSMO package ... done Setting COSMO radii ... done Setting atoms and making cavity ... USING 1082 GRID done Cholesky decomposition of A ... done -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Resetting DIIS *** 0 -3155.6240110204 0.000000000000 0.17814588 0.00115940 0.0215442 0.0000 1 -3155.5007640463 0.123246974084 0.02130592 0.00011793 0.1216271 0.7000 2 -3155.5279541357 -0.027190089370 0.02577236 0.00014405 0.1101423 0.7000 3 -3155.5602327032 -0.032278567531 0.07881283 0.00044878 0.0937940 0.0000 4 -3155.6664719342 -0.106239231000 0.01670077 0.00010709 0.0443796 0.0000 5 -3155.6778349463 -0.011363012120 0.00930013 0.00006706 0.0181897 0.0000 6 -3155.6810572160 -0.003222269659 0.01592820 0.00004291 0.0104500 0.0000 7 -3155.6820913421 -0.001034126093 0.01094555 0.00002771 0.0068129 0.0000 8 -3155.6825126955 -0.000421353389 0.00508627 0.00001563 0.0013275 0.0000 9 -3155.6826763556 -0.000163660059 0.00286174 0.00002056 0.0009214 0.0000 10 -3155.6828221770 -0.000145821421 0.00169950 0.00000851 0.0006629 0.0000 11 -3155.6828486772 -0.000026500216 0.00118329 0.00000690 0.0002685 0.0000 12 -3155.6828565784 -0.000007901212 0.00024370 0.00000121 0.0003720 0.0000 13 -3155.6828578944 -0.000001316003 0.00019132 0.00000135 0.0000869 0.0000 14 -3155.6828584971 -0.000000602719 0.00004931 0.00000021 0.0000481 0.0000 15 -3155.6828586727 -0.000000175591 0.00002134 0.00000009 0.0000239 0.0000 16 -3155.6828584870 0.000000185730 0.00001130 0.00000006 0.0000127 0.0000 17 -3155.6828584854 0.000000001626 0.00000832 0.00000004 0.0000053 0.0000 18 -3155.6828585711 -0.000000085712 0.00000141 0.00000001 0.0000024 0.0000 19 -3155.6828587826 -0.000000211543 0.00000323 0.00000002 0.0000020 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 20 -3155.6828582321 0.000000550496 0.00005141 0.00000036 0.0000253 0.0000 21 -3155.6828578520 0.000000380080 0.00001380 0.00000006 0.0000109 0.0000 22 -3155.6828579120 -0.000000059999 0.00000817 0.00000004 0.0000154 0.0000 23 -3155.6828579912 -0.000000079181 0.00000133 0.00000001 0.0000019 0.0000 24 -3155.6828578113 0.000000179959 0.00000069 0.00000001 0.0000020 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 25 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 185448 ( 0.3 sec) # of grid points (after weights+screening) ... 163418 ( 3.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 9.5 sec Total number of grid points ... 163418 Total number of batches ... 2576 Average number of points per batch ... 63 Average number of grid points per atom ... 4539 Average number of shells per batch ... 119.18 (40.82%) Average number of basis functions per batch ... 291.52 (39.18%) Average number of large shells per batch ... 77.26 (64.83%) Average number of large basis fcns per batch ... 190.30 (65.28%) Maximum spatial batch extension ... 21.40, 24.65, 25.52 au Average spatial batch extension ... 2.19, 2.24, 2.21 au Final grid set up in 13.1 sec Final integration ... done ( 124.7 sec) Change in XC energy ... 0.002460144 Integrated number of electrons ... 192.000005480 Previous integrated no of electrons ... 191.989337393 Old exchange energy = -22.646879328 Eh New exchange energy = -22.645810011 Eh Exchange energy change after final integration = 0.001069317 Eh Total energy after final integration = -3155.679328496 Eh Final COS-X integration done in = 1287.782 sec otool_cosmo 2cr2acetate2aq_bs tmp -0.210608364265511 -0.490866780285835 -4.26863443551770 -5.471741324580039E-004 0.278736501612404 -1.963051589199019E-003 Total Energy after outlying charge correction = -3155.680410396 Eh ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3155.67932850 Eh -85870.40010 eV Components: Nuclear Repulsion : 2873.13035060 Eh 78181.85153 eV Electronic Energy : -6028.80967909 Eh -164052.25162 eV COSMO(ediel) : -0.04216858 Eh -1.14747 eV One Electron Energy: -10069.27978475 Eh -273999.03278 eV Two Electron Energy: 4040.47010565 Eh 109946.78116 eV Virial components: Potential Energy : -6312.24876049 Eh -171765.02114 eV Kinetic Energy : 3156.56943199 Eh 85894.62104 eV Virial Ratio : 1.99971802 DFT components: N(Alpha) : 96.000002750109 electrons N(Beta) : 96.000002730328 electrons N(Total) : 192.000005480437 electrons E(X) : -205.188634031108 Eh E(C) : -7.028786742679 Eh E(XC) : -212.217420773787 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4484e-007 Tolerance : 1.0000e-008 Last MAX-Density change ... 0.0000e+000 Tolerance : 1.0000e-007 Last RMS-Density change ... 0.0000e+000 Tolerance : 5.0000e-009 Last DIIS Error ... 1.4197e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (2cr2acetate2aq_bs.gbw) **** **** DENSITY FILE WAS UPDATED (2cr2acetate2aq_bs.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (2cr2acetate2aq_bs.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.274280 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 3.274280 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -215.481503 -5863.5498 1 1.0000 -215.480959 -5863.5350 2 1.0000 -24.556980 -668.2294 3 1.0000 -24.510605 -666.9675 4 1.0000 -20.823175 -566.6274 5 1.0000 -20.823045 -566.6239 6 1.0000 -20.816188 -566.4373 7 1.0000 -20.786662 -565.6338 8 1.0000 -20.786268 -565.6231 9 1.0000 -20.772387 -565.2454 10 1.0000 -19.050196 -518.3822 11 1.0000 -19.049977 -518.3762 12 1.0000 -19.049630 -518.3668 13 1.0000 -19.049524 -518.3639 14 1.0000 -19.049270 -518.3570 15 1.0000 -19.048737 -518.3425 16 1.0000 -19.047020 -518.2958 17 1.0000 -19.046277 -518.2756 18 1.0000 -19.040770 -518.1257 19 1.0000 -19.040070 -518.1066 20 1.0000 -10.231658 -278.4176 21 1.0000 -10.231615 -278.4164 22 1.0000 -10.230942 -278.3981 23 1.0000 -10.230807 -278.3944 24 1.0000 -10.046505 -273.3793 25 1.0000 -10.046498 -273.3791 26 1.0000 -10.038607 -273.1644 27 1.0000 -10.038574 -273.1635 28 1.0000 -2.865208 -77.9663 29 1.0000 -2.725135 -74.1547 30 1.0000 -1.820826 -49.5472 31 1.0000 -1.820445 -49.5368 32 1.0000 -1.814457 -49.3739 33 1.0000 -1.683225 -45.8029 34 1.0000 -1.681696 -45.7613 35 1.0000 -1.652108 -44.9561 36 1.0000 -1.130057 -30.7504 37 1.0000 -1.128981 -30.7211 38 1.0000 -1.061483 -28.8844 39 1.0000 -1.056522 -28.7494 40 1.0000 -1.053565 -28.6690 41 1.0000 -1.053293 -28.6616 42 1.0000 -0.969858 -26.3912 43 1.0000 -0.964905 -26.2564 44 1.0000 -0.962213 -26.1831 45 1.0000 -0.961245 -26.1568 46 1.0000 -0.776187 -21.1211 47 1.0000 -0.775415 -21.1001 48 1.0000 -0.769661 -20.9435 49 1.0000 -0.769136 -20.9292 50 1.0000 -0.644952 -17.5500 51 1.0000 -0.644131 -17.5277 52 1.0000 -0.561001 -15.2656 53 1.0000 -0.546344 -14.8668 54 1.0000 -0.545698 -14.8492 55 1.0000 -0.542039 -14.7496 56 1.0000 -0.503360 -13.6971 57 1.0000 -0.490567 -13.3490 58 1.0000 -0.487806 -13.2739 59 1.0000 -0.487361 -13.2618 60 1.0000 -0.464727 -12.6459 61 1.0000 -0.463601 -12.6152 62 1.0000 -0.461499 -12.5580 63 1.0000 -0.459469 -12.5028 64 1.0000 -0.458103 -12.4656 65 1.0000 -0.452328 -12.3085 66 1.0000 -0.450452 -12.2574 67 1.0000 -0.443787 -12.0761 68 1.0000 -0.442542 -12.0422 69 1.0000 -0.437560 -11.9066 70 1.0000 -0.432051 -11.7567 71 1.0000 -0.430796 -11.7225 72 1.0000 -0.428962 -11.6726 73 1.0000 -0.428046 -11.6477 74 1.0000 -0.387123 -10.5342 75 1.0000 -0.380127 -10.3438 76 1.0000 -0.367466 -9.9993 77 1.0000 -0.359270 -9.7762 78 1.0000 -0.344993 -9.3877 79 1.0000 -0.342421 -9.3177 80 1.0000 -0.329498 -8.9661 81 1.0000 -0.326080 -8.8731 82 1.0000 -0.308084 -8.3834 83 1.0000 -0.297615 -8.0985 84 1.0000 -0.293882 -7.9969 85 1.0000 -0.291946 -7.9443 86 1.0000 -0.291350 -7.9280 87 1.0000 -0.289902 -7.8886 88 1.0000 -0.285249 -7.7620 89 1.0000 -0.277734 -7.5575 90 1.0000 -0.275105 -7.4860 91 1.0000 -0.271405 -7.3853 92 1.0000 -0.199833 -5.4377 93 1.0000 -0.196765 -5.3542 94 1.0000 -0.194380 -5.2893 95 1.0000 -0.177300 -4.8246 96 0.0000 -0.031793 -0.8651 97 0.0000 -0.022541 -0.6134 98 0.0000 -0.002800 -0.0762 99 0.0000 0.000209 0.0057 100 0.0000 0.002302 0.0626 101 0.0000 0.003856 0.1049 102 0.0000 0.010301 0.2803 103 0.0000 0.016471 0.4482 104 0.0000 0.021560 0.5867 105 0.0000 0.035722 0.9720 106 0.0000 0.036395 0.9904 107 0.0000 0.039964 1.0875 108 0.0000 0.056491 1.5372 109 0.0000 0.063581 1.7301 110 0.0000 0.065106 1.7716 111 0.0000 0.082188 2.2365 112 0.0000 0.088945 2.4203 113 0.0000 0.099122 2.6972 114 0.0000 0.100249 2.7279 115 0.0000 0.109383 2.9765 116 0.0000 0.116012 3.1568 117 0.0000 0.121431 3.3043 118 0.0000 0.123589 3.3630 119 0.0000 0.125414 3.4127 120 0.0000 0.129343 3.5196 121 0.0000 0.139744 3.8026 122 0.0000 0.148795 4.0489 123 0.0000 0.150449 4.0939 124 0.0000 0.151182 4.1139 125 0.0000 0.154551 4.2055 126 0.0000 0.164335 4.4718 127 0.0000 0.169142 4.6026 128 0.0000 0.170506 4.6397 129 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0.000334 0.001658 0.000514 5C 1dxy 0.000553 0.000469 -0.000005 0.000776 -0.000294 -0.000032 5C 2dz2 0.001639 0.002665 0.001272 -0.000023 -0.001646 -0.002030 5C 2dxz 0.002262 -0.000406 -0.000444 -0.000560 0.002291 0.000694 5C 2dyz -0.001870 0.003267 0.004328 -0.001929 -0.003735 -0.003424 5C 2dx2y2 0.002634 -0.000197 0.000665 -0.000324 0.000893 -0.000595 5C 2dxy -0.000388 0.003244 0.002418 -0.000064 -0.003727 -0.002621 5C 1f0 -0.000766 0.001288 0.001974 -0.000370 -0.000717 -0.001172 5C 1f+1 -0.000695 0.001341 0.001925 -0.000271 -0.001115 -0.001111 5C 1f-1 -0.001747 0.000210 0.000835 -0.000718 -0.000454 -0.000487 5C 1f+2 0.001697 0.000566 -0.000303 0.000868 -0.000157 -0.000269 5C 1f-2 -0.000148 -0.000894 -0.000952 0.000040 0.000711 0.000638 5C 1f+3 -0.000269 0.001162 0.001401 -0.000171 -0.001061 -0.000874 5C 1f-3 -0.000310 -0.001753 -0.002407 0.000421 0.000726 0.001392 6C 1s -0.000961 0.002680 -0.005538 -0.000168 -0.000153 -0.003837 6C 2s -0.002098 0.005849 -0.012071 -0.000388 -0.000412 -0.008505 6C 3s 0.003598 -0.008617 0.018788 0.001750 0.003177 0.019017 6C 4s 0.008117 -0.030860 0.049838 -0.004478 -0.017671 0.003000 6C 5s 0.006706 -0.003593 -0.008774 0.000479 0.016338 -0.029096 6C 1pz -0.093392 0.076848 -0.103582 0.024532 0.057255 -0.079815 6C 1px -0.003540 0.042215 -0.043643 -0.004495 0.026441 -0.030732 6C 1py -0.016762 -0.115110 0.115451 0.013728 -0.056409 0.085506 6C 2pz -0.073934 0.054192 -0.077489 0.021358 0.038168 -0.050275 6C 2px -0.003217 0.030366 -0.033682 -0.002000 0.016384 -0.018678 6C 2py -0.019767 -0.082228 0.084482 0.012712 -0.034102 0.049523 6C 3pz -0.023563 0.015841 -0.006342 -0.000751 0.000152 -0.065904 6C 3px -0.006950 0.009577 -0.000374 -0.004183 0.005235 -0.038544 6C 3py -0.002007 -0.028817 0.006473 0.006354 -0.000705 0.089614 6C 1dz2 0.001239 0.000698 -0.000331 -0.000667 0.000761 -0.000127 6C 1dxz 0.000253 0.000586 -0.000974 0.000450 0.000319 -0.000849 6C 1dyz -0.000806 0.001181 -0.002066 0.000449 0.000130 -0.000758 6C 1dx2y2 0.000962 0.000025 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-------- -------- 0Cr 1s -0.001441 -0.000963 0.000424 0.011524 0.000590 0.000056 0Cr 2s 0.004491 0.002983 -0.001215 -0.036469 -0.001847 -0.000203 0Cr 3s -0.011845 -0.007940 0.003679 0.093570 0.004835 0.000410 0Cr 4s -0.010829 -0.006915 0.002077 0.091122 0.004649 0.000738 0Cr 5s 0.037067 0.022757 -0.005137 -0.310396 -0.019821 -0.000703 0Cr 6s -0.001874 -0.004087 0.006764 0.058659 0.005645 -0.000241 0Cr 1pz -0.000942 -0.000504 0.001176 -0.003615 -0.000150 -0.017016 0Cr 1px 0.003203 -0.001329 0.001221 0.012949 0.000219 -0.006617 0Cr 1py 0.001210 -0.003208 0.000235 0.002381 0.001248 0.006354 0Cr 2pz 0.002639 0.001427 -0.003362 0.010135 0.000406 0.048211 0Cr 2px -0.009185 0.003780 -0.003429 -0.036240 -0.000612 0.018733 0Cr 2py -0.003750 0.009118 -0.000666 -0.006674 -0.003571 -0.018014 0Cr 3pz 0.000238 0.000205 -0.000404 0.002709 0.000328 0.011707 0Cr 3px 0.000219 0.000397 -0.000814 -0.009933 -0.000227 0.004803 0Cr 3py 0.001783 0.001097 -0.000065 -0.001722 -0.000283 -0.004249 0Cr 1dz2 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0.000727 0.081798 1Cr 4px -0.002362 0.004712 -0.001075 -0.021290 0.004154 0.030898 1Cr 4py 0.010803 0.002445 -0.001087 -0.002219 -0.001493 -0.026037 1Cr 4dz2 -0.000175 -0.000562 -0.017373 -0.001591 0.003565 0.002401 1Cr 4dxz -0.000071 0.012926 -0.009948 0.001647 -0.000227 0.000082 1Cr 4dyz -0.000827 0.002488 0.011728 -0.003939 0.012208 0.000160 1Cr 4dx2y2 0.000738 -0.017881 -0.024442 0.009469 0.002034 -0.003213 1Cr 4dxy -0.001049 0.036701 -0.005794 0.005164 0.007112 0.001180 1Cr 1f0 0.000297 0.000309 -0.000020 0.000320 0.000324 0.002574 1Cr 1f+1 0.000074 0.000536 0.000025 -0.000229 -0.000369 0.001933 1Cr 1f-1 0.000521 0.000962 0.000043 0.000054 0.000559 -0.000703 1Cr 1f+2 -0.000142 -0.000311 -0.000100 -0.000520 0.000339 0.001263 1Cr 1f-2 0.000399 0.000876 -0.000120 -0.000020 -0.000869 -0.000040 1Cr 1f+3 -0.000260 -0.000586 -0.000130 -0.000543 0.000066 -0.000208 1Cr 1f-3 0.000179 0.001681 -0.000091 -0.000328 0.000470 -0.000165 2C 1s -0.000262 -0.000422 0.000541 0.005357 0.006321 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-0.006761 -0.001632 3C 2s -0.000022 -0.000610 0.000505 0.015775 -0.015036 -0.003686 3C 3s 0.000009 0.000898 -0.000429 -0.025642 0.025486 0.006853 3C 4s -0.000190 0.003019 -0.004314 -0.031803 0.022324 -0.000065 3C 5s 0.011826 -0.010015 0.023151 0.046263 0.073851 0.055446 3C 1pz 0.008954 0.003572 -0.020456 -0.069422 0.056045 0.004339 3C 1px -0.004798 -0.002156 -0.004676 -0.041652 0.035970 0.012823 3C 1py 0.002382 -0.006734 -0.008572 0.072377 -0.062587 -0.016815 3C 2pz 0.006053 0.002410 -0.014808 -0.051953 0.040883 0.006947 3C 2px -0.004141 -0.001503 -0.003386 -0.029694 0.023674 0.008114 3C 2py 0.003494 -0.004213 -0.004806 0.052302 -0.043586 -0.012063 3C 3pz 0.000423 0.002409 -0.012375 -0.003231 0.018037 -0.005242 3C 3px 0.005865 -0.002024 -0.006907 -0.022644 0.024887 -0.013710 3C 3py 0.000005 -0.002349 -0.015592 0.005365 -0.018435 -0.019999 3C 1dz2 -0.000170 -0.000035 0.000423 -0.000392 0.000351 0.000250 3C 1dxz 0.000097 0.000490 0.000427 -0.001699 0.001511 -0.000042 3C 1dyz 0.000496 0.000113 -0.000022 0.002428 -0.002033 -0.000736 3C 1dx2y2 -0.000166 0.000070 0.000739 0.002217 -0.001672 -0.000233 3C 1dxy -0.000782 -0.000322 0.000658 0.002681 -0.001911 -0.000373 3C 2dz2 -0.000556 0.000198 0.000991 -0.002218 0.002167 0.001792 3C 2dxz -0.000214 0.000472 0.001008 -0.000915 0.000443 -0.000611 3C 2dyz 0.001255 0.000162 -0.000111 0.000731 0.002350 -0.000078 3C 2dx2y2 0.000206 0.000337 0.001435 0.002957 -0.002003 -0.001768 3C 2dxy -0.000759 -0.000264 0.001082 0.000355 0.000160 0.000097 3C 1f0 -0.000109 -0.000050 0.000466 0.000332 -0.000184 0.000125 3C 1f+1 -0.000022 0.000039 -0.000148 -0.000448 0.000298 -0.000104 3C 1f-1 0.000144 0.000070 -0.000254 0.000278 -0.000060 -0.000270 3C 1f+2 0.000192 0.000076 0.000053 0.000312 -0.000111 -0.000146 3C 1f-2 -0.000120 -0.000193 0.000094 0.000626 -0.000344 0.000124 3C 1f+3 0.000043 0.000108 0.000192 -0.000657 0.000296 0.000251 3C 1f-3 0.000142 0.000150 0.000299 0.000374 -0.000278 -0.000109 4C 1s 0.001100 -0.002749 0.000586 0.007506 0.008008 -0.000239 4C 2s 0.002421 -0.006055 0.001274 0.016613 0.017770 -0.000566 4C 3s -0.006102 0.012087 -0.002167 -0.026780 -0.032064 0.001089 4C 4s 0.006551 0.005018 -0.001276 -0.042223 -0.035542 0.001608 4C 5s -0.006941 0.011545 -0.006386 -0.082186 -0.015910 0.002948 4C 1pz -0.004393 0.006295 0.012385 0.063318 0.058304 -0.009117 4C 1px -0.010836 -0.013762 0.008641 0.005647 0.001414 0.014178 4C 1py -0.011336 0.000816 -0.006900 0.045063 0.036980 -0.005299 4C 2pz 0.000478 -0.000472 0.009692 0.046926 0.056228 -0.005713 4C 2px 0.001511 -0.003088 0.005910 0.002664 0.004909 0.010612 4C 2py -0.003232 0.000414 -0.005799 0.033437 0.036809 -0.003027 4C 3pz -0.021134 -0.002246 0.007702 0.062066 -0.003359 -0.014260 4C 3px -0.000130 0.011889 0.012895 0.019049 0.005705 0.006193 4C 3py -0.007834 0.000684 -0.000157 0.046612 0.003356 -0.010834 4C 1dz2 0.000410 0.000516 0.002302 -0.008502 -0.008334 0.002745 4C 1dxz 0.000289 0.000755 -0.003946 -0.006852 -0.008578 -0.000920 4C 1dyz 0.000170 0.000665 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5C 1pz 0.058974 0.004188 0.013559 -0.009760 0.011153 0.000564 5C 1px 0.024107 0.025516 0.025682 -0.009729 -0.042035 -0.003074 5C 1py -0.050454 -0.011636 -0.044208 -0.031371 0.002343 0.004123 5C 2pz 0.046651 0.001328 0.011379 -0.009521 0.002867 0.000575 5C 2px 0.016070 0.023907 0.022139 -0.007926 -0.016075 -0.002085 5C 2py -0.039083 -0.007765 -0.035136 -0.024118 0.005796 0.003078 5C 3pz 0.052002 0.014776 0.021293 0.014638 -0.006627 -0.002836 5C 3px 0.044205 0.023000 0.033292 0.004244 -0.007219 -0.003228 5C 3py -0.066192 -0.021771 -0.043711 -0.018219 0.008974 0.009601 5C 1dz2 -0.000466 -0.002416 -0.007688 0.003109 0.004247 0.004821 5C 1dxz -0.014030 -0.000470 0.000336 -0.009506 -0.003254 -0.005879 5C 1dyz 0.004954 0.003942 0.004097 0.000565 -0.005711 -0.001237 5C 1dx2y2 0.011946 0.006448 0.008841 -0.000015 -0.008177 -0.002283 5C 1dxy 0.006963 -0.003785 0.009488 -0.001564 0.008787 -0.003081 5C 2dz2 -0.002204 -0.004070 -0.013594 0.007130 0.005117 0.008005 5C 2dxz -0.023789 -0.001263 0.000621 -0.014821 -0.002332 -0.010176 5C 2dyz 0.008138 0.006515 0.006607 0.000240 -0.007006 -0.001089 5C 2dx2y2 0.019786 0.010217 0.015801 0.001426 -0.011146 -0.004121 5C 2dxy 0.009519 -0.005485 0.017171 -0.004192 0.010076 -0.005957 5C 1f0 0.000450 -0.000666 -0.001894 0.001870 0.001406 0.001706 5C 1f+1 -0.002100 -0.000125 0.001376 -0.001067 -0.000345 -0.001329 5C 1f-1 -0.001269 0.001171 0.000788 -0.001276 -0.002154 -0.001129 5C 1f+2 -0.001235 0.002243 0.000657 -0.002117 -0.004153 -0.001679 5C 1f-2 0.001267 -0.001253 -0.000696 0.001330 0.002053 0.001000 5C 1f+3 -0.000185 0.001848 -0.001717 0.000438 -0.003216 0.000335 5C 1f-3 -0.000207 0.002583 0.000582 0.000112 -0.004325 -0.000755 6C 1s -0.004250 -0.001243 -0.002107 -0.000814 -0.000459 0.000454 6C 2s -0.009426 -0.002737 -0.004669 -0.001792 -0.001015 0.001009 6C 3s 0.013713 0.003816 0.006659 0.001981 0.001840 -0.002125 6C 4s 0.031959 0.010442 0.016622 0.009370 0.000843 0.000527 6C 5s 0.025060 0.008699 0.017505 -0.003772 -0.007865 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-0.003803 0.021307 -0.005017 0.007430 -0.011887 6C 2dyz -0.009468 -0.007018 -0.004623 -0.001366 0.004165 -0.000176 6C 2dx2y2 -0.023021 -0.011916 -0.010398 -0.005650 0.005508 -0.000988 6C 2dxy -0.018829 0.001388 0.000871 -0.012480 -0.013527 -0.004301 6C 1f0 -0.001512 -0.001543 0.001515 -0.001225 0.001415 -0.001663 6C 1f+1 -0.000373 0.000578 -0.001770 0.001720 -0.000558 0.001306 6C 1f-1 -0.000073 0.001673 -0.001350 0.000475 -0.002308 0.001143 6C 1f+2 0.000202 0.002850 -0.001702 -0.000130 -0.004357 0.001734 6C 1f-2 0.000130 -0.001756 0.001371 -0.000299 0.002194 -0.000990 6C 1f+3 -0.001403 0.001337 0.000739 -0.001831 -0.003335 -0.000351 6C 1f-3 0.000005 0.002704 0.000364 0.000080 -0.004279 0.000692 7C 1s 0.002353 0.000387 -0.002150 -0.004532 0.001234 0.001958 7C 2s 0.005216 0.000889 -0.004769 -0.010043 0.002737 0.004351 7C 3s -0.007058 -0.002298 0.006545 0.013762 -0.004728 -0.008234 7C 4s -0.020816 0.002583 0.018218 0.039252 -0.005007 -0.004844 7C 5s -0.021814 0.001399 0.026471 0.024295 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0.007210 -0.011982 2C 2dyz -0.004524 0.006123 0.005322 -0.004619 -0.000177 -0.005786 2C 2dx2y2 0.007955 -0.019461 -0.003948 0.013475 -0.009358 0.000463 2C 2dxy 0.001467 0.003348 0.002441 -0.005257 -0.003234 -0.002765 2C 1f0 0.000496 -0.002958 -0.000589 0.002244 -0.000688 -0.000044 2C 1f+1 0.001171 -0.001122 -0.000290 0.000810 -0.000674 -0.000975 2C 1f-1 0.000080 0.000233 -0.000146 -0.000030 0.000344 -0.000146 2C 1f+2 -0.001523 -0.001429 0.001783 0.000639 -0.001400 -0.001140 2C 1f-2 0.000480 0.000058 0.000503 0.000191 0.000554 -0.000794 2C 1f+3 -0.000025 -0.000459 0.000578 0.000620 0.000435 -0.000518 2C 1f-3 -0.000844 0.000753 0.000680 -0.001148 -0.000482 -0.000736 3C 1s 0.007558 -0.000473 -0.007002 -0.000658 0.002421 -0.005403 3C 2s 0.016533 -0.001044 -0.015372 -0.001364 0.005329 -0.012066 3C 3s -0.037529 0.002772 0.036162 -0.000925 -0.015954 0.021022 3C 4s 0.066982 -0.002296 -0.080125 0.017404 0.027083 0.009703 3C 5s -1.056734 0.081571 1.164738 -0.025492 -0.480603 0.536722 3C 1pz 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0.013565 0.004500 0.010155 3C 2dyz 0.004114 -0.008173 -0.000228 -0.001484 0.011422 -0.000363 3C 2dx2y2 0.003002 0.015165 -0.000976 0.005214 -0.006251 0.000147 3C 2dxy 0.002293 0.011240 -0.009475 0.003591 -0.007733 -0.006736 3C 1f0 0.000072 0.001785 -0.000571 0.000671 -0.000851 -0.000223 3C 1f+1 -0.000237 0.001469 0.000041 0.000471 -0.001354 0.000517 3C 1f-1 0.000469 -0.002373 0.000305 -0.001221 0.000393 0.000058 3C 1f+2 -0.000761 0.000234 0.001262 -0.000234 -0.000995 0.000499 3C 1f-2 -0.001961 -0.000188 0.001393 -0.000388 -0.000844 -0.000519 3C 1f+3 -0.000243 -0.000338 0.000769 -0.000169 -0.000364 0.001003 3C 1f-3 -0.000026 0.001787 0.000498 0.001090 -0.000243 0.000639 4C 1s -0.000696 0.000659 0.003023 -0.001338 0.000161 -0.004180 4C 2s -0.001532 0.001429 0.006813 -0.003067 0.000115 -0.009434 4C 3s 0.019146 -0.002428 -0.032671 0.010274 0.006459 0.023199 4C 4s -0.139987 -0.006334 0.129953 -0.025320 -0.055936 -0.011007 4C 5s -0.068741 -0.032612 0.074309 0.130402 0.205563 0.191913 4C 1pz 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1pz -0.002903 0.158282 -0.025804 0.072381 -0.024637 0.006237 5C 1px 0.009405 0.023718 -0.004560 0.001009 -0.035652 0.027604 5C 1py -0.015545 0.131187 0.006405 0.052913 -0.039214 0.016458 5C 2pz -0.034040 0.165228 -0.004138 0.057193 -0.062592 0.015698 5C 2px 0.022942 0.030490 0.037471 0.052569 0.075067 0.037837 5C 2py 0.013679 0.136866 -0.021838 0.062042 -0.015661 0.007633 5C 3pz -0.157827 0.199332 0.149430 0.112480 -0.164955 0.120337 5C 3px -0.112947 0.047959 0.148467 0.053049 0.013635 0.056030 5C 3py 0.216250 0.147633 -0.283639 0.091473 0.000596 -0.147351 5C 1dz2 0.003115 -0.005545 -0.000998 -0.003558 0.002303 0.002172 5C 1dxz 0.000278 -0.001959 -0.002175 0.000843 0.001017 0.001432 5C 1dyz 0.001979 0.001674 -0.003412 0.000284 0.000852 -0.003638 5C 1dx2y2 -0.002895 -0.002549 0.001591 -0.001441 0.001792 -0.006444 5C 1dxy 0.001766 -0.000629 0.001854 0.000360 -0.001703 -0.000175 5C 2dz2 0.009135 -0.007756 -0.016577 -0.012217 -0.014349 0.000020 5C 2dxz 0.009828 -0.002100 -0.005245 0.009245 0.013519 -0.000680 5C 2dyz 0.024326 0.004569 -0.023250 0.009053 0.020419 -0.004284 5C 2dx2y2 -0.012638 -0.002209 0.023637 0.009495 0.020497 -0.006105 5C 2dxy -0.000301 -0.002333 -0.008711 -0.006106 -0.023516 0.001203 5C 1f0 0.001318 0.000827 -0.000196 0.001095 0.001604 0.000234 5C 1f+1 0.001737 0.001498 -0.002704 0.000509 -0.002189 -0.000299 5C 1f-1 -0.000080 0.000768 -0.000332 0.000767 0.000924 -0.000486 5C 1f+2 -0.001364 -0.001669 -0.000462 -0.001602 -0.000264 -0.001328 5C 1f-2 -0.002779 0.000042 0.001673 -0.001292 -0.003276 0.000288 5C 1f+3 0.001514 0.000126 -0.003199 -0.001467 -0.001838 -0.000985 5C 1f-3 -0.002662 0.001468 0.000958 0.000926 -0.000489 -0.000540 6C 1s 0.000355 0.000077 0.003182 0.000012 -0.000918 0.003757 6C 2s 0.000805 0.000213 0.007316 -0.000009 -0.001999 0.008451 6C 3s 0.012344 0.000315 -0.037507 0.003162 0.006161 -0.016006 6C 4s -0.129493 -0.005393 0.151033 -0.013190 -0.002050 -0.022006 6C 5s -0.127367 -0.078665 0.075474 -0.063790 -0.042700 -0.242521 6C 1pz 0.009878 -0.162630 0.026557 -0.074341 0.036048 -0.013775 6C 1px 0.010173 -0.034461 0.016321 -0.023150 -0.025919 0.023328 6C 1py 0.026997 -0.136862 0.000531 -0.064766 0.018581 0.001741 6C 2pz 0.029213 -0.173091 -0.015616 -0.085503 0.010463 -0.028510 6C 2px 0.030336 -0.027984 0.036683 0.021483 0.091992 0.024381 6C 2py 0.009542 -0.141161 0.043075 -0.059419 0.028802 0.017174 6C 3pz 0.159739 -0.205402 -0.166179 -0.190411 0.058567 -0.147959 6C 3px 0.108407 -0.044151 -0.139213 -0.026538 0.118327 -0.070345 6C 3py -0.200116 -0.157643 0.290306 -0.111137 -0.047392 0.186148 6C 1dz2 0.001722 -0.005111 -0.002610 -0.001965 0.000796 -0.000761 6C 1dxz 0.002036 -0.002729 -0.000434 -0.002629 -0.000182 0.004792 6C 1dyz 0.003637 0.001422 -0.001769 0.000527 -0.000292 -0.001431 6C 1dx2y2 -0.000248 -0.003260 0.003973 -0.002237 -0.000446 -0.002164 6C 1dxy -0.001231 -0.000533 -0.001330 -0.001773 0.002586 -0.005488 6C 2dz2 0.012042 -0.004797 -0.008887 0.007885 0.020957 -0.001761 6C 2dxz 0.005125 -0.005862 -0.013060 -0.009511 -0.010934 0.003608 6C 2dyz 0.020246 0.002623 -0.030350 -0.004260 -0.012604 0.000074 6C 2dx2y2 -0.015455 -0.006373 0.015126 -0.008796 -0.026340 0.000658 6C 2dxy 0.005759 0.000638 0.002054 0.004888 0.026167 -0.005332 6C 1f0 -0.000158 -0.000754 0.001721 -0.000125 0.001832 0.000761 6C 1f+1 -0.002304 -0.001485 0.001703 -0.001683 -0.001803 -0.000044 6C 1f-1 -0.000189 -0.000578 0.000306 0.000058 0.001130 -0.000254 6C 1f+2 -0.000385 0.001819 -0.001448 0.000910 -0.001308 -0.000841 6C 1f-2 0.002493 -0.000594 -0.002777 -0.001328 -0.002662 0.000170 6C 1f+3 -0.003280 -0.000200 0.000994 -0.001256 -0.002434 -0.000643 6C 1f-3 0.001702 -0.001394 -0.002157 -0.001189 0.000882 -0.001289 7C 1s 0.000163 0.001135 0.003017 -0.000916 0.000739 -0.003583 7C 2s 0.000459 0.002486 0.006901 -0.001966 0.001829 -0.007988 7C 3s 0.012207 -0.004692 -0.036345 0.004415 -0.005491 0.017843 7C 4s -0.126641 -0.008631 0.154737 0.006606 0.019235 0.006610 7C 5s -0.086883 -0.019794 0.030519 -0.052951 -0.272100 0.064109 7C 1pz -0.025540 0.087856 0.008073 -0.058081 0.028640 0.026877 7C 1px 0.003095 0.073514 0.002119 -0.058517 -0.006580 -0.016784 7C 1py 0.020318 -0.162389 0.026182 0.109452 -0.047007 -0.040610 7C 2pz -0.003959 0.088811 -0.046426 -0.066240 -0.006523 0.042385 7C 2px 0.015380 0.077128 0.037477 -0.009922 0.116904 0.006765 7C 2py 0.038344 -0.172629 0.009804 0.127123 -0.018553 -0.025546 7C 3pz 0.282782 0.093848 -0.356580 -0.059356 0.001393 0.253913 7C 3px 0.044701 0.072245 -0.070489 -0.055263 0.122817 0.053506 7C 3py 0.216246 -0.209057 -0.194380 0.261751 -0.043156 0.095142 7C 1dz2 -0.002015 0.003283 -0.002309 -0.002173 0.001675 -0.000846 7C 1dxz 0.003032 0.002890 -0.000689 -0.003291 0.000350 -0.005325 7C 1dyz -0.002059 -0.002363 0.001694 0.001156 0.000585 -0.003681 7C 1dx2y2 -0.002409 0.002506 0.002879 -0.002900 0.000869 0.003607 7C 1dxy -0.000147 0.001314 0.003204 0.000939 -0.001112 -0.002181 7C 2dz2 -0.003357 0.004186 0.007919 0.010486 0.023566 0.005872 7C 2dxz 0.005515 0.003115 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2dxz -0.009580 -0.011816 0.002848 0.000777 -0.012191 -0.002744 9C 2dyz -0.005016 0.006194 0.005284 -0.005599 0.003902 -0.005820 9C 2dx2y2 0.008782 -0.020635 -0.003631 0.014219 -0.000803 0.001329 9C 2dxy -0.002550 0.002084 -0.000331 0.001909 0.003850 0.004435 9C 1f0 -0.001346 0.002757 0.000042 -0.002088 0.000803 0.001027 9C 1f+1 -0.000508 0.001537 0.000768 -0.001284 -0.000099 -0.000354 9C 1f-1 -0.000322 -0.000376 0.000013 0.000373 0.000080 0.000600 9C 1f+2 0.001527 0.001592 -0.001875 -0.001268 -0.000187 0.000561 9C 1f-2 0.000445 0.000390 0.000401 -0.000045 0.000628 -0.000428 9C 1f+3 0.000406 0.000690 -0.000079 -0.000157 0.000793 0.000140 9C 1f-3 0.000784 -0.000861 -0.000924 0.000506 -0.001071 0.000754 10H 1s -0.006679 -0.005453 0.001654 0.005211 0.003417 0.005322 10H 2s -0.048274 -0.002941 0.044664 0.021271 0.041397 -0.006164 10H 3s 0.176613 -0.050770 -0.196541 0.062634 0.009213 0.244354 10H 1pz -0.004219 0.001315 0.004862 -0.000357 0.001811 -0.004336 10H 1px 0.004932 -0.000056 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-0.000187 33O 1dxy -0.000025 -0.000617 -0.000101 -0.000122 -0.000509 0.000321 33O 2dz2 -0.003174 0.001981 -0.001958 0.001816 -0.001895 -0.000337 33O 2dxz 0.000191 0.001952 0.013411 0.004569 -0.007346 -0.006216 33O 2dyz -0.002602 0.004645 -0.002534 -0.000064 0.002460 -0.001056 33O 2dx2y2 0.002230 -0.002218 -0.008070 -0.003823 0.009162 -0.002489 33O 2dxy -0.000852 0.000823 -0.000677 -0.003603 -0.000606 0.003814 33O 1f0 -0.000320 0.000275 0.000453 0.000040 -0.000516 0.000232 33O 1f+1 0.000316 -0.000046 0.000612 -0.000060 -0.000317 -0.000754 33O 1f-1 -0.000184 0.000075 0.000017 0.000081 0.000063 0.000026 33O 1f+2 -0.000005 -0.000175 -0.001140 -0.000148 0.000849 0.000324 33O 1f-2 0.000065 -0.000382 0.000126 -0.000307 -0.000607 0.000416 33O 1f+3 0.000225 -0.000070 -0.000534 -0.000070 0.000336 -0.000166 33O 1f-3 -0.000186 0.000053 0.000022 -0.000206 -0.000332 0.000377 34O 1s 0.008551 0.005903 0.001312 0.001584 -0.006202 0.000339 34O 2s 0.021194 0.014693 0.002881 0.003601 -0.015710 0.000662 34O 3s -0.040988 -0.029074 0.002007 -0.001778 0.035869 0.001220 34O 4s -0.031192 -0.016333 -0.039638 -0.041638 0.005393 -0.015901 34O 5s -0.096916 -0.176955 -0.064071 0.302782 -0.061478 0.066397 34O 1pz -0.031341 0.022500 0.010877 -0.023627 0.022075 0.048250 34O 1px -0.006879 -0.002966 -0.017321 -0.011916 -0.023736 0.004065 34O 1py 0.003332 0.034973 0.004928 0.033424 -0.011666 0.032295 34O 2pz -0.018661 0.024464 0.014378 -0.008104 0.010192 0.027508 34O 2px 0.000219 -0.000529 -0.032543 -0.004078 -0.035142 0.002495 34O 2py -0.011612 0.020713 -0.000982 0.013091 0.000463 0.014844 34O 3pz -0.088221 -0.024711 -0.023490 -0.141882 0.060488 0.110945 34O 3px 0.011781 -0.058282 -0.067545 0.119798 -0.165041 0.028774 34O 3py 0.080447 0.143049 0.080194 0.153485 -0.039296 0.101054 34O 1dz2 0.000298 -0.000123 0.000590 0.000269 -0.000785 -0.000204 34O 1dxz -0.000540 -0.000078 0.000312 -0.000318 0.000481 0.000429 34O 1dyz 0.000026 0.000275 -0.000004 0.000474 -0.000443 0.000051 34O 1dx2y2 0.000122 0.000055 -0.000839 -0.000224 0.000161 -0.000071 34O 1dxy 0.000230 0.000387 -0.000344 0.000204 -0.000280 0.000394 34O 2dz2 -0.001646 0.000842 0.007076 -0.001203 0.006322 -0.003330 34O 2dxz -0.003647 0.000027 -0.000611 -0.004927 0.004134 0.007210 34O 2dyz 0.003367 0.000466 0.001903 -0.001379 0.000683 -0.000054 34O 2dx2y2 0.002318 0.000456 -0.011605 0.004257 -0.006874 0.001212 34O 2dxy 0.000319 0.002705 0.005240 0.002961 0.002369 0.005283 34O 1f0 0.000235 0.000130 -0.000063 0.000199 -0.000254 -0.000535 34O 1f+1 0.000053 0.000061 0.000833 0.000087 0.000617 -0.000000 34O 1f-1 -0.000030 -0.000219 -0.000137 -0.000062 -0.000186 -0.000268 34O 1f+2 -0.000145 0.000083 0.000137 -0.000236 -0.000054 0.000586 34O 1f-2 0.000621 0.000505 0.000185 0.000187 -0.000092 -0.000265 34O 1f+3 -0.000246 -0.000170 0.000934 -0.000068 0.000474 -0.000391 34O 1f-3 0.000054 -0.000318 -0.000414 -0.000278 -0.000625 -0.000593 35O 1s 0.008047 -0.008175 0.001575 -0.002749 -0.005578 -0.002143 35O 2s 0.019998 -0.020270 0.003635 -0.006431 -0.014155 -0.005599 35O 3s -0.039421 0.039392 -0.001134 0.005989 0.032872 0.015463 35O 4s -0.025555 0.029248 -0.030544 0.051866 0.003149 -0.011611 35O 5s -0.114446 0.135299 -0.113412 -0.260246 -0.048935 -0.024714 35O 1pz -0.026516 0.003552 0.012162 0.028942 0.019466 0.038147 35O 1px -0.009840 -0.006360 -0.012794 0.006148 -0.024242 0.003486 35O 1py 0.025418 0.030470 -0.006114 0.019546 -0.009038 -0.037869 35O 2pz -0.007970 -0.011012 0.014230 0.006074 0.005766 0.014424 35O 2px -0.005284 -0.010275 -0.027452 0.006564 -0.033621 -0.010930 35O 2py 0.028302 0.018300 -0.009554 0.007723 -0.016070 -0.026782 35O 3pz -0.105157 0.121582 -0.030471 0.181934 0.050317 0.136553 35O 3px 0.020740 -0.013576 -0.054371 -0.150703 -0.152676 -0.021677 35O 3py 0.020709 0.093331 -0.053026 0.032511 -0.040310 -0.100928 35O 1dz2 0.000273 0.000214 0.000652 0.000025 -0.000292 -0.000042 35O 1dxz -0.000202 0.000141 0.000486 0.000039 0.000387 0.000424 35O 1dyz -0.000205 0.000346 0.000131 0.000475 0.000853 0.000458 35O 1dx2y2 0.000090 -0.000229 -0.000707 0.000357 0.000473 0.000342 35O 1dxy -0.000021 0.000565 -0.000349 0.000664 0.000228 -0.000079 35O 2dz2 -0.003697 0.001629 0.005326 0.000924 0.005474 -0.001129 35O 2dxz -0.002157 0.000356 -0.002268 0.005139 0.002285 0.004173 35O 2dyz -0.002464 0.001980 -0.002348 0.001925 -0.001484 0.001294 35O 2dx2y2 0.001266 -0.004039 -0.007791 -0.004457 -0.005268 -0.000386 35O 2dxy 0.002563 -0.000279 -0.009724 0.001049 -0.007343 -0.008499 35O 1f0 0.000063 -0.000095 0.000018 -0.000150 0.000122 -0.000131 35O 1f+1 -0.000323 0.000442 0.000678 0.000047 0.000481 0.000298 35O 1f-1 -0.000239 0.000171 0.000250 -0.000078 0.000489 0.000517 35O 1f+2 0.000147 -0.000295 0.000099 0.000092 -0.000082 0.000293 35O 1f-2 -0.000442 0.000452 -0.000145 0.000288 -0.000263 0.000204 35O 1f+3 0.000003 0.000247 0.000361 0.000180 -0.000058 -0.000532 35O 1f-3 -0.000167 -0.000146 0.000968 -0.000341 0.000797 0.000526 114 115 116 117 118 119 0.10025 0.10938 0.11601 0.12143 0.12359 0.12541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000092 -0.001167 0.001168 -0.001892 0.001430 -0.000225 0Cr 2s 0.000075 0.003242 -0.003866 0.005780 -0.005161 0.002623 0Cr 3s 0.001423 -0.010443 0.009327 -0.016018 0.010637 0.001586 0Cr 4s -0.003340 -0.004486 0.011175 -0.015094 0.017579 -0.026267 0Cr 5s 0.093662 0.099780 -0.334970 0.363886 -0.629828 0.162243 0Cr 6s -0.117273 -0.347491 0.811268 -0.495787 1.324476 -0.564115 0Cr 1pz 0.001142 0.000044 -0.000722 0.000809 0.001050 -0.003317 0Cr 1px -0.001897 0.002131 -0.001299 0.003690 0.000328 0.007831 0Cr 1py 0.005091 -0.000861 -0.002252 -0.000585 0.000796 0.002231 0Cr 2pz -0.004068 -0.001027 0.002767 -0.002119 -0.003637 0.010014 0Cr 2px 0.006244 -0.006533 0.004043 -0.011515 -0.000564 -0.023266 0Cr 2py -0.018163 0.002992 0.008168 0.002466 -0.002582 -0.006589 0Cr 3pz 0.007453 0.008393 -0.006285 -0.004050 0.004410 -0.000606 0Cr 3px -0.005329 0.000837 -0.002603 0.004972 -0.006173 -0.004348 0Cr 3py 0.032926 -0.003565 -0.014711 -0.007471 0.001967 -0.001362 0Cr 1dz2 0.003784 0.007992 -0.007317 0.004244 -0.012069 -0.011000 0Cr 1dxz -0.005039 -0.003125 -0.006504 0.007019 -0.023457 -0.001650 0Cr 1dyz 0.011382 0.000882 -0.002439 -0.000425 -0.002726 -0.003322 0Cr 1dx2y2 0.011073 -0.009673 0.013913 -0.014092 0.027954 0.013520 0Cr 1dxy -0.023122 0.000349 0.013171 -0.002442 0.013609 0.001600 0Cr 2dz2 0.001680 0.006185 -0.004759 0.000468 -0.006989 -0.007981 0Cr 2dxz -0.000339 -0.001666 -0.004867 0.004803 -0.013582 -0.001291 0Cr 2dyz 0.002012 -0.000231 -0.004224 -0.000433 0.001070 -0.001741 0Cr 2dx2y2 0.005764 -0.008177 0.007714 -0.008691 0.012307 0.010142 0Cr 2dxy -0.008911 -0.000659 0.004850 -0.003993 0.008750 0.001729 0Cr 3dz2 0.010239 -0.037836 0.043215 -0.008265 0.007949 0.009034 0Cr 3dxz -0.000491 -0.018583 0.018288 -0.042611 0.034248 -0.004272 0Cr 3dyz 0.044303 0.010204 0.069137 0.019192 -0.018725 -0.012502 0Cr 3dx2y2 -0.013783 0.066660 -0.023259 0.054485 -0.018400 -0.009094 0Cr 3dxy 0.029679 0.026684 0.000451 0.035413 -0.025708 -0.003519 0Cr 4pz -0.085216 -0.022809 0.044264 0.051767 -0.010635 0.052389 0Cr 4px 0.033913 -0.022847 0.072441 -0.076879 0.116571 0.029742 0Cr 4py -0.370355 -0.000237 0.099619 0.047360 -0.017732 0.001198 0Cr 4dz2 -0.015970 -0.396921 0.626643 -0.668447 -0.476393 -0.223497 0Cr 4dxz 0.307814 0.590726 0.049428 -0.718914 0.425644 -0.461804 0Cr 4dyz -0.432232 0.202293 0.474482 0.632695 -0.224117 0.204951 0Cr 4dx2y2 -0.335547 0.470619 0.120121 0.101289 -0.890140 0.671092 0Cr 4dxy 0.907582 -0.157792 -0.712914 -0.208946 -0.424660 0.424608 0Cr 1f0 -0.000603 -0.000363 0.000520 0.000604 0.000517 -0.000469 0Cr 1f+1 0.000017 -0.000823 0.000234 -0.000136 -0.001061 0.000235 0Cr 1f-1 -0.000966 -0.000152 0.001208 0.000132 -0.000682 0.000232 0Cr 1f+2 -0.000008 0.001329 -0.000740 -0.000018 -0.000198 0.000286 0Cr 1f-2 -0.000746 0.000871 0.000765 0.001113 -0.000024 0.000223 0Cr 1f+3 0.000060 -0.000665 -0.001178 0.000710 0.000204 0.000757 0Cr 1f-3 -0.000114 0.000393 0.000633 0.001191 -0.000078 0.000467 1Cr 1s 0.000031 0.000571 -0.000124 0.000750 0.000524 0.000314 1Cr 2s 0.000287 -0.001386 0.000480 -0.002103 -0.000913 0.000937 1Cr 3s 0.000953 0.005437 -0.000820 0.006637 0.005736 0.006042 1Cr 4s -0.004181 -0.002403 0.001368 0.000785 0.001289 -0.023000 1Cr 5s 0.096049 -0.056509 0.274159 -0.280992 0.540462 0.009563 1Cr 6s -0.117924 0.324384 -0.782531 0.456408 -1.352042 -0.186296 1Cr 1pz -0.001037 -0.000753 0.000246 0.000199 0.002878 0.002944 1Cr 1px 0.001614 0.002487 -0.003466 0.004743 -0.006138 -0.006740 1Cr 1py -0.004939 -0.000440 -0.002140 -0.000023 -0.000720 -0.002149 1Cr 2pz 0.003695 0.001221 -0.000050 -0.000305 -0.008927 -0.008603 1Cr 2px -0.005310 -0.007423 0.010193 -0.014330 0.018161 0.019523 1Cr 2py 0.017413 0.001782 0.007772 0.000851 0.001863 0.006246 1Cr 3pz -0.007186 0.009807 -0.007167 -0.003741 0.003615 -0.001112 1Cr 3px 0.005097 0.000080 -0.000055 0.003154 -0.000310 0.006603 1Cr 3py -0.031274 -0.004441 -0.015152 -0.008390 0.002968 0.001494 1Cr 1dz2 0.007359 -0.011504 0.002911 0.004124 -0.001148 -0.031371 1Cr 1dxz -0.007379 0.012652 0.000920 -0.002568 0.019904 -0.026573 1Cr 1dyz 0.017648 0.000680 0.001926 0.002252 -0.002713 -0.008582 1Cr 1dx2y2 0.017937 0.011741 -0.010064 0.012156 -0.009677 0.050826 1Cr 1dxy -0.033766 -0.003886 -0.018463 -0.000845 -0.010159 0.017495 1Cr 2dz2 0.003958 -0.008536 0.002582 0.004047 -0.000311 -0.020087 1Cr 2dxz -0.001999 0.007238 0.002153 -0.002784 0.012813 -0.015898 1Cr 2dyz 0.006038 0.000990 0.003993 0.001244 -0.003871 -0.004119 1Cr 2dx2y2 0.010439 0.010140 -0.006502 0.008693 -0.002992 0.031313 1Cr 2dxy -0.016652 -0.001214 -0.008607 0.002497 -0.007373 0.011339 1Cr 3dz2 0.013520 0.032849 -0.043164 0.012712 -0.011766 -0.004944 1Cr 3dxz -0.003508 0.026792 -0.021910 0.044585 -0.032201 -0.009113 1Cr 3dyz 0.052541 -0.007366 -0.066356 -0.015910 0.013508 -0.019998 1Cr 3dx2y2 -0.005908 -0.063741 0.024596 -0.054778 0.022512 0.013071 1Cr 3dxy 0.014362 -0.029390 -0.006186 -0.038660 0.024471 -0.001217 1Cr 4pz 0.086733 -0.038358 0.051607 0.049702 -0.034761 -0.058091 1Cr 4px -0.039684 -0.028624 0.061230 -0.078683 0.083057 -0.023822 1Cr 4py 0.373676 0.012787 0.118988 0.059396 -0.021741 0.011055 1Cr 4dz2 -0.016443 0.418069 -0.636277 0.676239 0.416644 -0.323968 1Cr 4dxz 0.307814 -0.594173 -0.051889 0.732078 -0.529814 -0.319598 1Cr 4dyz -0.412174 -0.215801 -0.479697 -0.646884 0.260195 0.074531 1Cr 4dx2y2 -0.323410 -0.483185 -0.120955 -0.118177 1.013483 0.420893 1Cr 4dxy 0.882604 0.168620 0.738084 0.207195 0.509317 0.258411 1Cr 1f0 0.000616 -0.000215 0.000462 0.000508 0.000446 0.000170 1Cr 1f+1 -0.000002 -0.000644 0.000218 -0.000075 -0.000761 0.000088 1Cr 1f-1 0.001007 -0.000151 0.001082 0.000209 -0.000566 -0.000089 1Cr 1f+2 0.000002 0.001091 -0.000560 -0.000034 -0.000130 0.000039 1Cr 1f-2 0.000739 0.000699 0.000731 0.000927 -0.000125 -0.000066 1Cr 1f+3 -0.000113 -0.000546 -0.000900 0.000530 0.000104 -0.000472 1Cr 1f-3 0.000157 0.000296 0.000469 0.000897 -0.000065 -0.000222 2C 1s -0.000917 0.009959 -0.008242 -0.008341 0.005528 0.011699 2C 2s -0.001736 0.022228 -0.018767 -0.018304 0.011761 0.025691 2C 3s -0.006623 -0.052626 0.047493 0.034972 -0.017614 -0.067609 2C 4s 0.072828 0.171693 -0.142581 -0.126823 0.033216 0.360299 2C 5s -0.006902 -3.217447 3.166424 2.732943 -1.777152 -5.262359 2C 1pz -0.011586 -0.004207 0.008944 -0.002162 0.016679 0.029423 2C 1px 0.025715 0.018976 -0.051030 0.024319 0.003639 0.010015 2C 1py 0.002787 0.012035 -0.007004 -0.022217 -0.009448 0.018925 2C 2pz 0.056860 -0.016062 -0.001442 0.035799 -0.070198 -0.074509 2C 2px -0.024102 -0.037162 0.072549 -0.037117 -0.001323 -0.014359 2C 2py -0.025716 -0.039279 0.031438 0.048813 0.002269 -0.034532 2C 3pz -0.105724 -0.682695 0.711194 0.609933 -0.400934 -0.635512 2C 3px -0.116509 0.261280 -0.414922 0.185636 0.564133 -0.013643 2C 3py 0.212541 0.001512 0.210858 -0.125795 -0.257748 -0.394311 2C 1dz2 0.000276 0.002177 0.000741 -0.002910 0.001257 0.003431 2C 1dxz 0.000434 0.004424 -0.006928 0.003701 0.002764 0.001064 2C 1dyz -0.000785 0.001694 -0.004172 -0.001283 0.002570 0.006338 2C 1dx2y2 -0.002785 -0.001413 0.002977 0.005745 0.001731 0.000951 2C 1dxy 0.001763 0.000825 -0.000541 -0.002745 -0.002690 0.002032 2C 2dz2 -0.009426 -0.025622 0.024150 0.019376 -0.024019 -0.043870 2C 2dxz 0.035722 -0.008263 -0.011452 0.034267 -0.014605 -0.035049 2C 2dyz 0.002723 -0.037401 0.034143 0.046692 -0.018781 -0.066761 2C 2dx2y2 -0.018160 0.010138 -0.007880 -0.002326 0.039337 0.039284 2C 2dxy -0.010155 -0.011311 0.025675 -0.015183 0.004976 -0.010070 2C 1f0 -0.000247 0.001180 -0.000485 0.000971 0.001210 0.001493 2C 1f+1 -0.001029 0.000617 0.001592 -0.000983 0.001092 0.001685 2C 1f-1 0.000984 -0.002563 0.002849 0.002797 -0.002564 -0.004457 2C 1f+2 -0.000158 -0.001805 0.001917 0.001729 -0.001058 -0.005312 2C 1f-2 0.001820 -0.000526 0.000054 0.001342 -0.000950 -0.001161 2C 1f+3 0.001529 -0.000594 -0.001100 0.003040 -0.000156 -0.001134 2C 1f-3 -0.001810 -0.003276 0.003189 0.002248 -0.000394 -0.005968 3C 1s 0.002520 0.013348 0.009381 0.001632 0.005232 0.011943 3C 2s 0.005204 0.029813 0.020537 0.004209 0.010626 0.026533 3C 3s 0.007217 -0.075753 -0.036392 -0.024165 0.005617 -0.075147 3C 4s 0.000000 0.203678 0.083894 0.039073 0.055221 0.356793 3C 5s -0.607971 -3.862551 -2.619333 -0.839699 -1.574745 -5.288896 3C 1pz 0.024592 -0.011352 -0.012413 0.012150 0.036956 -0.008172 3C 1px -0.022346 0.032864 0.006300 0.041076 -0.042335 0.029935 3C 1py 0.002918 -0.019036 -0.027589 0.028394 0.001316 -0.037797 3C 2pz -0.053128 -0.024135 -0.043765 0.015559 -0.099103 -0.066017 3C 2px 0.029608 -0.053272 -0.003888 -0.078701 0.059898 -0.044252 3C 2py 0.038500 0.042507 0.071055 -0.053262 0.078549 0.086830 3C 3pz 0.047607 -0.615787 -0.569549 0.156744 -0.034587 -0.622101 3C 3px 0.077394 0.262474 0.160172 0.205258 0.281511 -0.166846 3C 3py 0.187983 0.426942 0.338515 0.529840 0.541135 0.500004 3C 1dz2 0.000123 0.000467 -0.000491 -0.002451 0.000867 -0.001425 3C 1dxz 0.001770 0.004209 -0.000409 0.007364 0.003003 0.003134 3C 1dyz 0.000104 -0.000860 -0.000807 0.000731 -0.002429 -0.005518 3C 1dx2y2 0.000043 -0.001311 -0.003990 0.001249 -0.001364 -0.002087 3C 1dxy 0.001668 -0.005352 -0.005314 0.000091 0.004861 -0.006943 3C 2dz2 -0.004695 -0.000463 -0.002700 0.004121 -0.016454 -0.005519 3C 2dxz -0.027516 -0.023895 -0.042517 0.032662 -0.040405 -0.045274 3C 2dyz -0.019415 0.054977 0.036603 0.023844 -0.015466 0.071099 3C 2dx2y2 0.016549 0.020498 0.025833 -0.005810 0.041673 0.035814 3C 2dxy 0.041587 0.021653 0.014596 0.006727 0.052545 0.031779 3C 1f0 0.003519 0.002174 0.001222 0.000834 0.004909 0.002589 3C 1f+1 0.001156 -0.001671 -0.001060 -0.001826 0.001505 -0.002735 3C 1f-1 0.000606 0.001150 0.002218 0.000190 0.001480 0.002654 3C 1f+2 0.000561 -0.001810 -0.000173 -0.002044 0.000076 -0.002396 3C 1f-2 0.001760 -0.003523 -0.000974 -0.000346 0.001447 -0.005818 3C 1f+3 0.000990 -0.005577 -0.004290 -0.000162 0.000505 -0.007134 3C 1f-3 -0.000812 -0.000688 -0.002006 0.002247 -0.001617 -0.001118 4C 1s 0.000640 -0.001671 0.001550 0.002127 -0.001626 -0.007921 4C 2s 0.001320 -0.003288 0.002627 0.004362 -0.003378 -0.018090 4C 3s -0.006473 -0.033432 0.048209 0.023626 -0.006707 0.045033 4C 4s 0.020727 0.279949 -0.347453 -0.241451 0.117256 0.023151 4C 5s 0.088308 0.879407 -0.678491 -0.761541 0.503918 1.886185 4C 1pz 0.003795 -0.021230 0.045296 0.014566 -0.015761 -0.040106 4C 1px -0.012357 0.006316 0.005372 0.013245 -0.012448 -0.005625 4C 1py -0.015884 -0.028922 0.005600 0.020471 -0.007291 -0.007671 4C 2pz -0.009385 -0.021256 0.031407 0.041049 -0.064087 -0.164380 4C 2px 0.128465 0.009007 -0.066699 -0.014829 0.024626 -0.020153 4C 2py 0.048661 -0.010172 -0.014919 0.028073 -0.028976 -0.080397 4C 3pz 0.133985 -0.613656 1.124484 0.527555 -0.463504 -0.984700 4C 3px 0.145682 0.018354 -0.197588 0.258649 -0.524564 -0.030832 4C 3py 0.005420 -0.606329 0.326650 0.404695 -0.394663 -0.478418 4C 1dz2 -0.001109 -0.002509 0.000146 0.000498 0.000077 0.000881 4C 1dxz 0.001590 -0.001853 0.002349 -0.001860 -0.001673 -0.000178 4C 1dyz 0.000633 -0.000177 0.001555 -0.000057 -0.000445 0.002588 4C 1dx2y2 0.002334 0.000340 -0.003586 -0.003258 -0.000529 0.000493 4C 1dxy -0.001201 -0.000447 -0.001600 0.000886 0.001958 0.000749 4C 2dz2 -0.028028 0.013450 -0.006333 -0.004090 -0.003103 0.034522 4C 2dxz 0.020456 -0.015177 0.013675 -0.017642 0.041935 0.012730 4C 2dyz -0.009208 0.008651 -0.014793 -0.011923 0.021197 0.039117 4C 2dx2y2 0.012975 0.009083 -0.007591 0.007019 -0.014625 -0.022285 4C 2dxy 0.036950 0.001286 0.001124 -0.029577 0.004367 -0.001781 4C 1f0 0.000158 -0.002205 0.003532 0.001813 0.000627 -0.000449 4C 1f+1 -0.000914 -0.002305 0.003088 0.003154 -0.000352 0.000528 4C 1f-1 -0.000946 -0.001384 0.002634 0.001474 -0.001817 -0.001403 4C 1f+2 -0.002524 0.002950 -0.003353 -0.000415 0.000230 -0.000133 4C 1f-2 0.001879 0.000572 -0.002270 0.000825 0.000544 -0.000386 4C 1f+3 -0.003248 0.001194 -0.000384 0.000794 -0.000983 -0.000217 4C 1f-3 -0.004704 -0.002958 0.004110 0.002409 -0.001523 0.000468 5C 1s -0.000200 -0.001851 -0.002066 0.000195 -0.001429 -0.009633 5C 2s -0.000368 -0.003340 -0.003977 0.000924 -0.003288 -0.022094 5C 3s 0.001903 -0.048926 -0.037388 -0.024898 0.003825 0.044105 5C 4s -0.005246 0.392229 0.325138 0.130711 0.057032 0.094474 5C 5s 0.184304 0.832094 0.658703 0.029526 0.791975 2.481413 5C 1pz -0.008479 -0.008415 -0.019009 -0.032471 -0.011000 -0.025250 5C 1px 0.016500 -0.006672 -0.018316 0.001643 -0.012017 -0.009940 5C 1py -0.002591 0.051850 0.024674 -0.001226 -0.001142 0.048843 5C 2pz 0.002768 -0.015167 -0.035194 -0.016998 -0.017707 -0.116245 5C 2px -0.131482 0.000817 0.006021 0.052950 -0.111082 -0.034861 5C 2py 0.009415 0.048312 0.055031 -0.007880 0.032942 0.150377 5C 3pz -0.089237 -0.525175 -0.541907 -0.562329 -0.033272 -0.629980 5C 3px -0.153790 -0.369654 -0.552399 0.285810 -1.057996 -0.177682 5C 3py 0.105588 0.979195 0.604842 0.241231 0.131117 0.861087 5C 1dz2 0.001379 -0.002078 0.000392 0.000384 0.000045 -0.000223 5C 1dxz -0.001552 -0.002354 -0.000089 -0.003614 -0.001736 -0.001058 5C 1dyz 0.000444 -0.000485 -0.001350 -0.000625 0.001284 -0.002105 5C 1dx2y2 -0.001343 0.001766 0.003651 0.001436 -0.000832 0.000983 5C 1dxy -0.000768 0.001558 0.001509 -0.000535 -0.001649 0.000533 5C 2dz2 0.021428 0.002754 -0.004509 -0.008330 0.003076 -0.000114 5C 2dxz -0.004538 -0.006480 0.014411 -0.004001 0.029355 0.023720 5C 2dyz -0.021843 -0.027629 -0.017797 -0.007313 -0.012595 -0.050593 5C 2dx2y2 -0.037413 -0.003324 -0.001554 -0.000555 -0.024486 -0.026039 5C 2dxy 0.018256 0.004755 -0.027446 0.021349 -0.013589 -0.027215 5C 1f0 -0.001475 -0.001554 -0.000402 -0.000071 0.000550 0.000693 5C 1f+1 0.002762 -0.003157 -0.003265 -0.001771 0.001344 -0.000937 5C 1f-1 -0.001658 0.001032 0.001996 -0.000207 -0.001229 0.001977 5C 1f+2 0.002201 0.002376 0.001480 0.001931 0.000903 0.001483 5C 1f-2 0.003182 0.003082 0.002554 0.000106 0.001960 0.001488 5C 1f+3 0.003253 -0.003238 -0.003261 -0.001494 0.000722 -0.001385 5C 1f-3 -0.000123 0.004535 0.002468 0.003081 -0.000496 0.000818 6C 1s 0.000575 0.001749 0.001928 -0.000271 -0.000949 -0.009576 6C 2s 0.001388 0.003125 0.003646 -0.001060 -0.002197 -0.021965 6C 3s -0.003152 0.048601 0.039593 0.023112 0.009849 0.041979 6C 4s -0.000161 -0.387823 -0.330740 -0.120964 -0.043816 0.113842 6C 5s 0.193012 -0.828241 -0.627976 -0.056013 -0.193150 2.642136 6C 1pz 0.011038 -0.008708 -0.019389 -0.032320 -0.006573 0.026377 6C 1px -0.015325 -0.005161 -0.018024 0.002344 -0.009231 0.016620 6C 1py 0.001854 0.051937 0.024968 -0.000451 -0.011279 -0.047154 6C 2pz -0.000696 -0.016448 -0.033644 -0.020472 0.009366 0.115086 6C 2px 0.130894 0.006502 0.011021 0.054231 -0.095505 0.074203 6C 2py -0.009648 0.049353 0.051872 -0.003611 -0.004959 -0.154481 6C 3pz 0.104362 -0.530380 -0.521276 -0.575649 0.131011 0.610614 6C 3px 0.159031 -0.373257 -0.535576 0.272682 -0.957585 0.498636 6C 3py -0.120693 0.982113 0.577901 0.266609 -0.099130 -0.866247 6C 1dz2 0.001374 0.002073 -0.000387 -0.000377 0.000011 -0.000377 6C 1dxz -0.001561 0.002282 0.000226 0.003490 0.001738 -0.001187 6C 1dyz 0.000381 0.000673 0.001098 0.001029 -0.002223 -0.001482 6C 1dx2y2 -0.001146 -0.001593 -0.003860 -0.001208 0.000716 0.001087 6C 1dxy -0.000759 -0.001466 -0.001685 0.000704 0.001360 -0.000182 6C 2dz2 0.021187 -0.002110 0.005634 0.008056 -0.001685 0.001038 6C 2dxz -0.004114 0.005921 -0.013735 0.002779 -0.022811 0.030783 6C 2dyz -0.023043 0.026792 0.017310 0.007124 0.001549 -0.053780 6C 2dx2y2 -0.036627 0.002586 -0.000490 0.001206 0.015436 -0.032681 6C 2dxy 0.018120 -0.004291 0.027971 -0.020748 0.007804 -0.030963 6C 1f0 0.001497 -0.001469 -0.000325 -0.000035 0.000490 -0.000731 6C 1f+1 -0.002712 -0.003260 -0.003362 -0.001787 0.001458 0.000497 6C 1f-1 0.001625 0.001108 0.001983 -0.000118 -0.001655 -0.001616 6C 1f+2 -0.002234 0.002254 0.001413 0.001833 0.000520 -0.001752 6C 1f-2 -0.003163 0.002950 0.002460 0.000019 0.001508 -0.002165 6C 1f+3 -0.003174 -0.003374 -0.003364 -0.001548 0.000926 0.001022 6C 1f-3 0.000043 0.004567 0.002396 0.003098 -0.000772 -0.000609 7C 1s -0.000056 0.001634 -0.001622 -0.002326 -0.000291 -0.007948 7C 2s -0.000246 0.003216 -0.002809 -0.004794 -0.001005 -0.018095 7C 3s -0.002768 0.032763 -0.046462 -0.024943 0.019408 0.042695 7C 4s 0.021866 -0.275469 0.342134 0.253426 -0.117322 0.041619 7C 5s 0.091511 -0.879747 0.709727 0.759105 -0.038864 1.930914 7C 1pz -0.005908 -0.021693 0.045142 0.015126 -0.008476 0.040337 7C 1px 0.010572 0.007379 0.004037 0.013211 -0.010213 0.012534 7C 1py 0.017261 -0.028124 0.005618 0.020942 -0.005887 0.010765 7C 2pz 0.008723 -0.022657 0.034969 0.036520 -0.022804 0.174153 7C 2px -0.128740 0.010431 -0.070980 -0.016216 0.030508 0.012610 7C 2py -0.046815 -0.010500 -0.014074 0.025034 -0.006467 0.084431 7C 3pz -0.143296 -0.627957 1.156870 0.490302 -0.170637 1.032986 7C 3px -0.144439 0.011769 -0.190990 0.252712 -0.489552 0.145912 7C 3py 0.001226 -0.609654 0.349479 0.382900 -0.238550 0.543997 7C 1dz2 -0.001176 0.002389 0.000142 -0.000837 0.000645 0.000544 7C 1dxz 0.001492 0.001842 -0.002260 0.001737 0.001907 -0.000036 7C 1dyz 0.000680 -0.000003 -0.001196 -0.000466 0.001619 0.002378 7C 1dx2y2 0.002178 -0.000243 0.003425 0.003455 0.000336 0.000334 7C 1dxy -0.001312 0.000448 0.001569 -0.000940 -0.001645 0.001456 7C 2dz2 -0.028423 -0.013530 0.006353 0.002826 0.011749 0.030741 7C 2dxz 0.020330 0.014829 -0.012447 0.016612 -0.037259 0.025060 7C 2dyz -0.009305 -0.008659 0.014614 0.011724 -0.012093 0.042609 7C 2dx2y2 0.012237 -0.008891 0.006669 -0.005455 0.006741 -0.025299 7C 2dxy 0.036407 -0.000806 -0.001138 0.030994 -0.006453 0.001740 7C 1f0 -0.000166 -0.002239 0.003564 0.001789 0.000815 0.000213 7C 1f+1 0.000941 -0.002299 0.003102 0.003243 -0.000470 -0.000588 7C 1f-1 0.000963 -0.001415 0.002673 0.001524 -0.001496 0.001790 7C 1f+2 0.002524 0.002892 -0.003224 -0.000468 0.000186 0.000343 7C 1f-2 -0.001835 0.000596 -0.002308 0.000805 0.000583 0.000178 7C 1f+3 0.003239 0.001217 -0.000329 0.000859 -0.001024 0.000571 7C 1f-3 0.004689 -0.003013 0.004297 0.002453 -0.001550 -0.000080 8C 1s 0.002901 -0.013257 -0.009212 -0.001715 -0.002263 0.013210 8C 2s 0.006037 -0.029619 -0.020179 -0.004388 -0.004088 0.029029 8C 3s 0.005039 0.076814 0.034998 0.026512 -0.024549 -0.070392 8C 4s 0.007385 -0.211445 -0.069672 -0.058414 0.049396 0.359240 8C 5s -0.726385 3.904043 2.464272 1.002838 0.139865 -5.595597 8C 1pz -0.024914 -0.011570 -0.013799 0.012761 0.036130 -0.002014 8C 1px 0.020864 0.035004 0.005500 0.043604 -0.049842 -0.014747 8C 1py -0.001461 -0.020426 -0.025434 0.025180 0.013892 0.037835 8C 2pz 0.054028 -0.022372 -0.042534 0.016780 -0.082635 0.094632 8C 2px -0.029019 -0.055380 -0.004855 -0.079401 0.066901 0.020915 8C 2py -0.039693 0.039473 0.070242 -0.054245 0.057728 -0.111735 8C 3pz -0.043396 -0.612973 -0.562438 0.145076 0.123837 0.621279 8C 3px -0.085390 0.275081 0.145968 0.220584 0.278040 0.106638 8C 3py -0.187139 0.428564 0.324712 0.530935 0.408259 -0.618091 8C 1dz2 0.000027 -0.000404 0.000468 0.002503 -0.001174 -0.001026 8C 1dxz 0.001685 -0.004337 0.000530 -0.007448 -0.002175 0.003259 8C 1dyz 0.000198 0.000721 0.000830 -0.000840 0.001316 -0.006366 8C 1dx2y2 0.000011 0.001214 0.003977 -0.001293 0.000799 -0.002636 8C 1dxy 0.001602 0.005388 0.005336 0.000053 -0.006369 -0.005189 8C 2dz2 -0.004926 0.000247 0.002710 -0.004091 0.014875 -0.009760 8C 2dxz -0.028820 0.022756 0.040487 -0.031861 0.026643 -0.059025 8C 2dyz -0.017987 -0.056775 -0.036170 -0.026106 0.031886 0.063119 8C 2dx2y2 0.017158 -0.020373 -0.024862 0.004998 -0.031810 0.046875 8C 2dxy 0.042255 -0.020062 -0.012774 -0.006574 -0.042715 0.047197 8C 1f0 -0.003548 0.002046 0.001101 0.000803 0.004152 -0.003962 8C 1f+1 -0.001107 -0.001732 -0.001069 -0.001894 0.002086 0.002156 8C 1f-1 -0.000678 0.001190 0.002163 0.000242 0.000775 -0.003008 8C 1f+2 -0.000482 -0.001896 -0.000046 -0.002202 0.000826 0.002247 8C 1f-2 -0.001598 -0.003744 -0.000823 -0.000710 0.003017 0.005106 8C 1f+3 -0.000873 -0.005646 -0.004162 -0.000367 0.002278 0.006871 8C 1f-3 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0.007086 -0.002290 2C 2dxz -0.060673 0.012621 -0.026999 0.056721 0.033142 0.014768 2C 2dyz -0.028431 0.056781 -0.039553 0.015817 0.035947 0.001885 2C 2dx2y2 0.051494 -0.027928 0.078738 -0.032116 0.066595 0.000425 2C 2dxy 0.014084 0.014685 -0.025702 -0.009145 -0.024509 -0.004639 2C 1f0 0.001438 -0.001017 0.003334 -0.000685 0.003991 0.000590 2C 1f+1 0.002346 -0.000051 0.000962 -0.001890 0.000655 0.000595 2C 1f-1 -0.003930 0.005965 -0.005031 0.000227 -0.000285 0.002620 2C 1f+2 -0.001447 0.001287 -0.003985 0.002573 0.001057 -0.002445 2C 1f-2 -0.003652 0.001819 -0.001129 0.001422 0.001749 0.001776 2C 1f+3 -0.003354 0.000841 0.001216 0.001760 0.003196 0.001297 2C 1f-3 0.000676 0.003068 -0.006032 0.001872 0.002985 -0.000876 3C 1s -0.004646 0.006972 -0.001431 0.000840 -0.003471 -0.007489 3C 2s -0.009811 0.015518 -0.002669 0.002551 -0.007874 -0.016594 3C 3s 0.002287 -0.023211 0.000759 -0.015837 0.036969 0.003455 3C 4s -0.051310 0.003374 -0.048444 -0.168387 -0.383682 0.138368 3C 5s 1.451686 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0.004577 3C 2dxz 0.046181 -0.021429 -0.050101 0.054831 0.057141 0.021986 3C 2dyz 0.004129 0.043772 -0.000813 0.020130 -0.042711 -0.002373 3C 2dx2y2 -0.021325 0.015125 -0.034254 -0.030572 -0.034820 -0.014227 3C 2dxy -0.033771 0.013033 -0.053125 -0.058784 -0.041592 -0.023810 3C 1f0 -0.002688 0.001969 -0.005076 -0.002889 -0.002707 -0.002871 3C 1f+1 -0.000461 -0.000826 0.002116 0.000332 0.003337 0.000364 3C 1f-1 -0.001452 0.001739 0.001830 -0.001151 -0.002951 -0.001167 3C 1f+2 -0.000363 0.000409 0.001179 0.000687 0.002266 -0.002592 3C 1f-2 -0.000871 0.000544 -0.000139 0.001425 0.004245 -0.003458 3C 1f+3 0.001680 -0.003977 -0.002519 0.000538 0.006579 0.001530 3C 1f-3 0.002694 -0.000960 -0.003059 0.001216 0.000958 0.000752 4C 1s -0.001288 0.012183 -0.004860 -0.008631 0.003537 0.010756 4C 2s -0.002341 0.027699 -0.010147 -0.019686 0.007649 0.024495 4C 3s -0.030261 -0.013850 0.023707 0.018471 -0.005648 -0.027001 4C 4s 0.269903 -0.344655 0.072366 0.165847 -0.080571 -0.151801 4C 5s 0.589395 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0.000464 -0.001607 0.001227 -0.002054 -0.000033 0.001553 2C 1f-1 -0.002377 0.002239 -0.000964 -0.003345 0.001991 0.004130 2C 1f+2 0.000569 -0.000191 -0.002269 0.002816 0.000612 -0.002943 2C 1f-2 -0.002788 0.002686 0.000079 -0.000551 0.000910 0.001894 2C 1f+3 -0.005144 0.005243 0.001406 0.001898 0.000827 0.002204 2C 1f-3 0.000689 -0.000919 -0.001114 0.000044 -0.000273 0.001207 3C 1s -0.000929 0.000000 -0.002566 -0.000463 -0.005431 0.000501 3C 2s -0.002171 -0.000487 -0.005160 -0.000097 -0.012407 0.001604 3C 3s 0.006902 0.030918 -0.026084 -0.028772 -0.001950 -0.006514 3C 4s -0.114120 -0.061313 0.075929 -0.079472 0.091711 -0.001213 3C 5s 1.701801 -0.500709 0.941727 1.837590 1.041560 0.054023 3C 1pz -0.056938 -0.036331 -0.026600 -0.093067 -0.030102 -0.059897 3C 1px -0.008774 -0.062482 0.044273 0.030495 0.036240 -0.024456 3C 1py -0.054732 -0.067126 -0.020710 -0.015918 -0.105627 -0.010473 3C 2pz 0.056614 -0.056732 0.062694 0.079613 0.044265 0.006835 3C 2px 0.037627 0.134575 -0.060768 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-0.001238 3C 1f+1 0.001200 0.001622 -0.000069 -0.001204 0.001114 -0.000441 3C 1f-1 -0.000091 0.001779 -0.001345 -0.000369 0.000114 0.000490 3C 1f+2 0.001997 0.004198 -0.002446 0.000158 -0.001214 0.001952 3C 1f-2 -0.000192 0.001408 -0.004619 -0.001704 -0.007246 0.000619 3C 1f+3 -0.001928 -0.002585 0.000392 -0.002939 -0.000754 -0.004233 3C 1f-3 -0.003331 -0.005267 0.001233 0.000311 -0.001133 -0.001088 4C 1s -0.003734 0.003153 0.012406 -0.012616 0.002639 0.020657 4C 2s -0.008109 0.007137 0.028133 -0.028366 0.005662 0.046734 4C 3s -0.010144 -0.000218 -0.058022 0.040101 -0.002615 -0.091742 4C 4s 0.201766 -0.109756 -0.072028 0.154811 -0.078567 -0.118615 4C 5s 0.774077 -0.959545 -0.708491 1.188339 -0.472623 -2.100779 4C 1pz 0.004259 0.000847 0.005894 -0.054722 0.000865 0.057621 4C 1px -0.017213 0.013219 -0.021571 0.001581 0.010498 0.013980 4C 1py -0.018761 0.029883 0.007175 -0.021080 0.034098 0.069385 4C 2pz -0.024303 0.050805 -0.028599 -0.087978 0.008619 0.120072 4C 2px 0.001995 -0.034379 -0.024859 0.031225 0.021259 0.038151 4C 2py -0.023505 0.041147 -0.033228 -0.040805 0.086848 0.106305 4C 3pz -0.302589 0.435192 -0.046292 -0.592780 0.537684 0.869591 4C 3px 0.168314 -0.002106 0.228066 -0.227190 -0.010581 -0.072951 4C 3py -0.318497 0.306548 0.180487 -0.359882 0.283461 0.653111 4C 1dz2 0.000606 0.001109 -0.002388 -0.000671 -0.000658 0.001263 4C 1dxz 0.002752 -0.002323 -0.000680 -0.000493 -0.002244 -0.002370 4C 1dyz -0.001098 0.001209 0.004749 -0.003323 -0.000432 0.001189 4C 1dx2y2 0.000310 0.000036 0.005781 -0.000693 -0.003109 0.003805 4C 1dxy 0.002852 -0.003192 0.004535 -0.003773 -0.001761 0.001044 4C 2dz2 0.005958 0.011961 0.012257 0.004733 -0.003342 -0.006175 4C 2dxz 0.029775 -0.056207 0.011041 0.002525 -0.006749 -0.014152 4C 2dyz 0.016063 -0.026197 0.037795 0.006850 -0.012669 0.007033 4C 2dx2y2 0.005826 -0.003897 -0.012165 -0.011787 0.026088 0.000761 4C 2dxy 0.013671 -0.029075 0.018289 0.001800 -0.005114 0.000196 4C 1f0 -0.001988 0.001651 0.002577 0.000093 -0.000421 0.001444 4C 1f+1 -0.002576 0.001795 0.000350 0.000274 0.000633 0.000312 4C 1f-1 -0.001679 0.002432 -0.000440 -0.002712 0.000510 0.001955 4C 1f+2 0.001744 0.000696 0.000837 0.001198 -0.002001 0.000156 4C 1f-2 -0.001701 0.001549 -0.000842 0.000709 0.000551 0.001375 4C 1f+3 -0.001419 0.002369 -0.001810 -0.000455 0.002010 0.001428 4C 1f-3 -0.002190 0.002164 -0.000214 -0.000023 -0.000381 -0.001485 5C 1s 0.001218 -0.000326 0.012125 -0.005155 0.021591 -0.014910 5C 2s 0.002940 -0.000586 0.027130 -0.011472 0.048951 -0.033680 5C 3s -0.010757 -0.013290 -0.031008 0.029057 -0.070738 0.068792 5C 4s 0.035220 0.101188 -0.250489 -0.037868 -0.284444 0.079958 5C 5s -0.856892 0.289733 -1.221086 -0.289303 -2.886999 1.253778 5C 1pz 0.036357 0.027351 0.017978 0.009819 0.058394 -0.009385 5C 1px 0.009596 -0.012965 0.015300 0.024418 0.044328 -0.007280 5C 1py 0.005108 0.027671 -0.012415 0.048372 -0.045604 0.062118 5C 2pz 0.056710 -0.020521 0.064845 0.030323 0.058538 -0.067537 5C 2px -0.002142 0.011083 -0.032488 0.053497 0.086348 0.018873 5C 2py -0.036104 0.066348 -0.082269 0.031092 -0.073929 0.114802 5C 3pz 0.528687 -0.027549 0.656400 0.212512 0.814842 -0.257373 5C 3px 0.202931 0.012802 0.129477 -0.003609 0.747638 -0.185620 5C 3py -0.200221 0.390507 -0.648417 -0.033593 -0.943718 0.596319 5C 1dz2 0.003864 0.000959 -0.000386 0.005281 -0.000680 0.001080 5C 1dxz 0.000114 0.000007 -0.002542 -0.002360 -0.004017 -0.001101 5C 1dyz -0.001093 -0.000732 -0.000258 0.001058 -0.006963 0.000609 5C 1dx2y2 -0.000028 0.003627 0.001350 -0.000600 0.002693 -0.002737 5C 1dxy -0.001575 -0.002415 0.000804 0.002707 -0.002053 -0.001077 5C 2dz2 0.010249 -0.011413 0.006807 0.008536 -0.000255 0.001808 5C 2dxz -0.008121 0.050527 -0.028010 -0.008284 0.018332 0.025785 5C 2dyz 0.008251 -0.010577 -0.003852 0.017632 0.002725 0.009693 5C 2dx2y2 0.016299 0.013641 0.000954 0.005216 0.014045 0.017147 5C 2dxy 0.029709 -0.038367 0.041979 0.027727 0.015505 -0.009633 5C 1f0 -0.003131 -0.000008 -0.002062 -0.001917 -0.001971 0.000276 5C 1f+1 -0.000203 -0.001192 0.002247 0.000177 -0.000064 -0.000999 5C 1f-1 0.001306 0.003440 -0.000860 0.001523 0.000985 0.002465 5C 1f+2 -0.000724 -0.000159 -0.002532 -0.000326 -0.003679 -0.000062 5C 1f-2 0.001293 0.000996 -0.001099 -0.001447 -0.002947 0.000175 5C 1f+3 -0.000025 -0.002588 0.003229 0.001302 0.001945 -0.001320 5C 1f-3 0.000243 -0.001314 -0.001339 -0.001444 -0.002635 -0.001427 6C 1s 0.000520 -0.001757 0.007297 0.016329 -0.018967 0.013183 6C 2s 0.001370 -0.003821 0.016446 0.036709 -0.042977 0.029850 6C 3s -0.008769 -0.007649 -0.008123 -0.053729 0.064961 -0.064993 6C 4s 0.046548 0.115152 -0.244405 -0.223374 0.226480 -0.035694 6C 5s -0.812766 0.423851 -1.357470 -1.573100 2.347237 -1.190292 6C 1pz -0.036055 -0.025637 -0.024150 -0.019206 0.048647 -0.009807 6C 1px -0.008726 0.013997 -0.038953 -0.014666 0.036706 -0.009656 6C 1py -0.006137 -0.031072 -0.027415 0.047238 -0.041135 0.063612 6C 2pz -0.057705 0.025145 -0.060504 -0.052859 0.027731 -0.065808 6C 2px -0.002374 -0.008354 -0.048252 0.033027 0.091691 0.005259 6C 2py 0.034868 -0.071214 0.021421 0.107814 -0.044381 0.114714 6C 3pz -0.524049 0.056116 -0.642636 -0.607355 0.602614 -0.194696 6C 3px -0.180264 0.026626 -0.246435 -0.281906 0.694411 -0.160651 6C 3py 0.193538 -0.444855 0.524441 0.735503 -0.719768 0.542211 6C 1dz2 0.004251 0.000961 0.004260 -0.003278 0.000933 -0.001149 6C 1dxz 0.000160 -0.000042 -0.004065 -0.001751 0.003001 0.001230 6C 1dyz -0.000681 -0.000491 -0.000985 -0.002527 0.006558 -0.000558 6C 1dx2y2 -0.000034 0.003391 0.000485 0.001826 -0.002317 0.002588 6C 1dxy -0.001616 -0.002421 0.002666 -0.000635 0.002446 0.000838 6C 2dz2 0.010363 -0.011457 0.010007 0.002195 0.004377 -0.003984 6C 2dxz -0.007836 0.050477 -0.017311 -0.019159 -0.028209 -0.021799 6C 2dyz 0.009584 -0.010441 0.012001 -0.010466 -0.001251 -0.006667 6C 2dx2y2 0.017200 0.013795 0.006689 0.000144 -0.014652 -0.014970 6C 2dxy 0.029010 -0.038554 0.044430 0.026641 0.001722 0.003806 6C 1f0 0.003097 -0.000029 0.002738 0.001281 -0.000927 0.000081 6C 1f+1 0.000322 0.001272 -0.001400 -0.001817 -0.000594 -0.000578 6C 1f-1 -0.001331 -0.003541 -0.000999 0.001607 0.001200 0.002272 6C 1f+2 0.000584 0.000097 0.002267 0.002763 -0.002968 -0.000086 6C 1f-2 -0.001187 -0.001192 0.002545 0.000580 -0.002592 0.000079 6C 1f+3 0.000093 0.002712 -0.003085 -0.002419 0.000791 -0.000846 6C 1f-3 -0.000219 0.001216 0.002587 0.000542 -0.002423 -0.001714 7C 1s -0.006140 0.005275 -0.004642 0.015979 -0.001999 -0.021916 7C 2s -0.013518 0.011931 -0.010469 0.036242 -0.004084 -0.049513 7C 3s -0.001944 -0.008695 0.010577 -0.068899 -0.004915 0.095952 7C 4s 0.232801 -0.128415 0.057989 -0.103312 0.105600 0.144801 7C 5s 0.957550 -1.134654 0.739108 -1.359041 0.320859 2.019544 7C 1pz -0.000690 -0.004405 0.049141 -0.033165 0.002940 0.054249 7C 1px 0.018994 -0.014592 0.004389 0.014023 0.013983 0.017194 7C 1py 0.023039 -0.033785 0.010950 -0.022242 0.032285 0.064211 7C 2pz 0.028746 -0.055833 0.093894 -0.014415 0.021715 0.107793 7C 2px -0.002925 0.029384 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35O 2s -0.008294 0.004961 0.009358 -0.019910 -0.014292 -0.000072 35O 3s 0.015554 -0.012498 -0.015738 0.031054 0.026301 0.001520 35O 4s 0.016777 0.007687 -0.026504 0.070298 0.028067 -0.015158 35O 5s -0.037037 0.031697 -0.058821 0.107852 0.206964 0.107405 35O 1pz -0.025928 0.002373 0.025326 0.009038 -0.015037 0.001287 35O 1px -0.008470 -0.004982 -0.015344 0.024915 -0.011747 -0.019480 35O 1py 0.004609 -0.000392 0.016022 0.020322 0.031748 -0.010294 35O 2pz -0.012745 -0.004563 0.020930 0.003869 -0.009798 0.011731 35O 2px -0.019703 0.008363 -0.019520 0.030104 -0.008317 -0.015725 35O 2py 0.005524 0.003037 0.013230 0.017659 0.040349 -0.007571 35O 3pz -0.114222 0.024087 0.017821 0.046325 -0.057444 -0.095260 35O 3px -0.057630 0.061769 0.017716 0.005897 0.019506 0.051215 35O 3py -0.104565 0.068710 0.041184 0.042876 0.007307 -0.025441 35O 1dz2 -0.000303 0.000283 0.000497 0.000543 0.000084 -0.000312 35O 1dxz -0.000041 0.000371 0.000959 -0.001259 -0.000424 0.000948 35O 1dyz -0.001256 0.000458 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0.18565 0.19196 0.20269 0.20329 0.21310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.002143 0.002659 -0.011226 -0.001993 0.001459 -0.003376 0Cr 2s -0.008518 -0.008607 0.037659 0.008327 -0.006517 0.012628 0Cr 3s 0.014712 0.021784 -0.089626 -0.012973 0.008772 -0.024650 0Cr 4s 0.048526 0.033692 -0.160754 -0.049922 0.043998 -0.066004 0Cr 5s -0.414505 -0.075249 0.232326 -0.362169 1.158767 0.506052 0Cr 6s 0.189988 -0.277733 -0.436674 0.813396 -1.918407 -0.655064 0Cr 1pz -0.010681 -0.001400 0.001717 -0.009554 0.002216 -0.011926 0Cr 1px 0.031501 0.000699 0.025276 0.002857 -0.011131 -0.010539 0Cr 1py 0.010572 -0.006661 0.004921 0.015427 0.003734 -0.000378 0Cr 2pz 0.031515 0.004110 -0.004827 0.028549 -0.006879 0.035693 0Cr 2px -0.093819 -0.002048 -0.075095 -0.008063 0.032294 0.031682 0Cr 2py -0.031715 0.019293 -0.014612 -0.045489 -0.010419 0.001135 0Cr 3pz 0.010424 0.001055 -0.004744 0.007180 0.001205 0.010006 0Cr 3px -0.018434 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0.001761 0.000257 1Cr 1f-3 -0.000879 -0.000105 0.000129 -0.001336 0.000440 0.000724 2C 1s 0.000275 0.000544 -0.004047 -0.002996 0.000112 -0.001664 2C 2s 0.000219 0.001335 -0.008839 -0.006023 -0.000112 -0.003156 2C 3s 0.017450 0.006494 -0.008372 -0.014576 -0.003403 0.005480 2C 4s -0.186752 -0.223592 0.285508 0.252094 0.063469 -0.014041 2C 5s 0.240077 0.668047 -0.730931 0.279771 -0.336354 1.320759 2C 1pz 0.035784 0.023903 0.029403 -0.046158 0.029155 -0.049625 2C 1px -0.008775 0.043809 0.038106 0.025623 0.016032 -0.003855 2C 1py -0.073716 -0.111288 0.016160 0.041333 0.025350 -0.000525 2C 2pz -0.145206 -0.124939 0.057192 0.126446 0.041898 0.032433 2C 2px 0.047774 -0.027467 -0.051450 -0.067906 -0.044114 -0.045483 2C 2py 0.096048 0.091056 -0.017840 -0.064093 0.028426 -0.014526 2C 3pz 0.070005 -0.274669 0.232426 -0.155253 0.122287 -0.255602 2C 3px -0.211048 0.752845 0.013268 0.151634 1.180296 -0.000557 2C 3py -1.252799 -0.932208 0.061759 0.109262 0.186320 -1.094917 2C 1dz2 0.005308 0.003753 -0.004163 -0.000938 -0.006034 0.002025 2C 1dxz 0.001980 0.008598 0.005196 0.004886 0.007108 0.008531 2C 1dyz 0.009455 0.007252 -0.000393 0.002571 -0.003505 0.012065 2C 1dx2y2 0.010051 0.008099 0.001495 -0.003924 0.002787 0.002061 2C 1dxy -0.003349 -0.006580 0.002473 0.001715 -0.004051 -0.000875 2C 2dz2 0.003549 -0.008305 -0.046472 -0.011008 -0.014087 -0.005481 2C 2dxz -0.014819 0.036036 0.052164 0.053457 0.000172 0.032618 2C 2dyz 0.031576 0.064758 -0.023747 -0.028731 -0.010757 -0.010709 2C 2dx2y2 0.101127 0.124081 0.003918 -0.089016 0.010095 -0.056393 2C 2dxy -0.031029 -0.052387 0.006689 0.018531 0.006058 0.015203 2C 1f0 0.004192 0.006301 -0.001001 -0.003463 -0.000146 -0.003382 2C 1f+1 0.001686 0.000787 -0.000023 -0.002275 0.001077 -0.002134 2C 1f-1 -0.004079 -0.002903 0.000084 0.002562 0.000151 -0.000304 2C 1f+2 0.001078 0.001521 -0.002515 -0.000750 -0.000599 0.002869 2C 1f-2 -0.002128 -0.000944 0.003222 0.002205 -0.000149 -0.000473 2C 1f+3 0.001846 0.005016 0.003164 0.000626 0.000016 0.000452 2C 1f-3 0.002324 0.004230 -0.004682 -0.004769 0.000101 -0.002187 3C 1s 0.001451 -0.001299 -0.002934 0.003404 0.004013 0.001120 3C 2s 0.003072 -0.003359 -0.006399 0.007431 0.008118 0.001749 3C 3s 0.006496 0.017992 -0.016264 0.014328 0.020563 0.000235 3C 4s -0.112892 0.126163 0.199159 -0.179651 -0.138611 0.003876 3C 5s 0.871060 -1.590510 -0.287136 0.199108 -0.253993 0.917626 3C 1pz -0.010037 0.034255 0.054968 -0.023506 0.032345 0.039378 3C 1px -0.016465 -0.027992 0.045495 -0.048874 -0.031977 0.027179 3C 1py 0.027165 -0.023640 0.021517 0.034656 0.007778 -0.017724 3C 2pz -0.017278 -0.034263 0.036344 -0.054885 -0.058304 0.007371 3C 2px 0.012260 0.076092 -0.078920 0.059787 0.067011 -0.009852 3C 2py -0.026452 0.070423 -0.062203 0.071017 0.031981 -0.004635 3C 3pz 0.069877 0.098808 0.414469 0.129793 0.479654 0.633149 3C 3px 0.651425 -1.030246 0.091529 -1.471199 0.081118 1.158676 3C 3py 0.653871 -0.415001 -0.032765 -0.001799 0.349570 -0.680501 3C 1dz2 0.000153 -0.000483 -0.003097 -0.000567 -0.000783 -0.001005 3C 1dxz 0.007878 -0.008217 0.006150 -0.004378 0.002345 0.002232 3C 1dyz 0.002288 -0.006308 0.003267 -0.010878 -0.000585 0.012737 3C 1dx2y2 -0.001052 0.000659 0.005220 -0.001019 0.001310 0.005210 3C 1dxy 0.001392 0.002641 0.000103 0.000399 0.007857 0.003383 3C 2dz2 0.007757 -0.002373 -0.023265 0.005964 -0.002060 -0.012091 3C 2dxz 0.008076 -0.037852 0.073006 -0.017729 -0.035295 0.003972 3C 2dyz -0.030231 -0.016362 0.048088 -0.026570 -0.038112 0.006177 3C 2dx2y2 -0.016003 0.024910 0.037738 -0.019783 0.004638 0.015888 3C 2dxy -0.008433 0.050557 0.005041 0.005408 0.047283 0.014552 3C 1f0 -0.000285 0.003110 0.001508 0.000386 0.002628 0.000561 3C 1f+1 0.002773 -0.001019 -0.003644 0.000343 0.002753 0.000682 3C 1f-1 0.000686 0.000381 -0.000440 0.000649 0.001645 0.000009 3C 1f+2 0.000376 0.000700 -0.003087 0.002813 0.001619 -0.000997 3C 1f-2 0.002164 -0.000318 -0.003468 0.002684 0.003319 -0.001914 3C 1f+3 0.002297 0.000023 0.000775 0.000914 0.001960 0.001507 3C 1f-3 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0.001016 0.000382 4C 1dxz 0.001356 0.002316 -0.005498 -0.001948 -0.002951 -0.002605 4C 1dyz 0.003015 -0.001408 0.006961 0.002036 0.003883 0.002586 4C 1dx2y2 -0.001262 -0.001082 0.006775 -0.001331 0.001656 -0.001429 4C 1dxy -0.001712 -0.005747 0.000830 -0.000672 0.000378 -0.002425 4C 2dz2 -0.021347 -0.008171 -0.007256 0.017352 -0.003656 -0.000675 4C 2dxz 0.031689 -0.030577 0.020910 -0.029009 -0.003654 0.013619 4C 2dyz 0.016138 0.008604 0.012933 -0.020293 -0.004606 -0.017248 4C 2dx2y2 -0.026376 -0.030514 -0.000485 0.009390 0.004332 0.012140 4C 2dxy 0.025178 0.006290 0.032691 -0.040308 0.002392 -0.011225 4C 1f0 0.001950 0.003233 0.000718 -0.001349 -0.000871 -0.000596 4C 1f+1 -0.001205 0.001533 -0.000968 -0.000056 0.000321 -0.001051 4C 1f-1 -0.003773 -0.001344 -0.000487 0.002342 -0.000207 -0.002236 4C 1f+2 0.002962 0.005251 -0.001931 -0.001711 -0.000083 -0.000894 4C 1f-2 0.000722 0.000502 0.000239 0.000662 0.003112 0.000456 4C 1f+3 -0.001152 0.002005 -0.001399 0.000245 0.001635 0.000949 4C 1f-3 -0.002730 -0.000581 -0.004265 0.004500 0.000405 0.000711 5C 1s -0.008312 0.002233 0.002682 -0.013592 0.007065 0.014634 5C 2s -0.018909 0.004989 0.006374 -0.030472 0.015620 0.032872 5C 3s 0.033902 -0.012160 -0.004146 0.027972 -0.042858 -0.051218 5C 4s 0.097500 0.027989 -0.046741 0.288145 -0.009703 -0.165924 5C 5s 0.579330 0.270163 -0.917449 1.035433 0.749493 -0.756281 5C 1pz -0.008396 0.020333 -0.036111 -0.012897 -0.031629 0.003064 5C 1px 0.016965 -0.018727 0.043107 -0.011068 -0.019638 0.032666 5C 1py -0.025813 0.016370 -0.013624 -0.005379 -0.034727 -0.024407 5C 2pz 0.024375 0.008492 -0.103813 -0.002097 -0.057566 -0.041379 5C 2px 0.056834 -0.010833 0.165235 0.053628 0.055940 0.098177 5C 2py -0.072833 0.077439 0.038745 -0.057683 -0.035227 -0.005965 5C 3pz -0.029367 -0.323777 -0.043139 -0.305950 -0.011628 0.910387 5C 3px -0.240998 0.192198 0.383143 0.649951 0.029483 0.558345 5C 3py -0.241436 0.278065 -0.095113 0.240532 -0.253384 -1.143369 5C 1dz2 0.002292 -0.002175 -0.002453 0.003164 -0.001412 -0.001685 5C 1dxz 0.001182 0.002118 -0.001273 0.002411 0.002115 -0.002736 5C 1dyz 0.004623 -0.004252 -0.009028 0.007551 0.003748 -0.002907 5C 1dx2y2 -0.005537 0.004097 0.001783 -0.001812 -0.000635 0.001939 5C 1dxy 0.001152 -0.002224 0.003888 -0.000191 0.000173 0.004121 5C 2dz2 -0.004171 -0.013662 -0.016325 -0.009743 -0.018214 -0.016191 5C 2dxz -0.009165 0.014488 -0.001478 0.013672 0.012578 0.007332 5C 2dyz 0.032036 -0.012266 0.004988 0.010953 0.012390 -0.017469 5C 2dx2y2 0.010282 0.002025 0.006838 0.012917 0.029328 0.005935 5C 2dxy 0.010445 -0.037369 -0.036489 -0.014510 -0.031626 -0.018060 5C 1f0 0.000010 0.000566 0.002058 0.002508 0.003049 -0.000961 5C 1f+1 -0.000736 -0.001724 -0.000257 0.000374 -0.001197 -0.000591 5C 1f-1 0.000246 0.000143 -0.000731 0.000582 0.001037 -0.000362 5C 1f+2 -0.000168 0.000406 -0.002126 -0.001876 -0.000754 0.000691 5C 1f-2 -0.000409 0.000864 -0.002494 0.000430 -0.001474 -0.003123 5C 1f+3 0.000772 -0.002743 -0.002787 -0.001946 -0.001445 0.001005 5C 1f-3 0.002667 -0.001394 0.001596 -0.001720 0.001846 0.001469 6C 1s -0.008928 -0.004438 -0.003861 0.003519 0.013896 0.018174 6C 2s -0.020299 -0.010117 -0.008447 0.008159 0.031046 0.040697 6C 3s 0.035358 0.022890 -0.002021 0.014608 -0.049877 -0.067628 6C 4s 0.114578 -0.016223 0.145523 -0.177204 -0.181187 -0.178501 6C 5s 0.728822 0.106929 0.015449 -1.469322 -0.243160 -0.834550 6C 1pz -0.010438 0.022627 -0.049404 -0.027754 -0.004879 -0.007399 6C 1px 0.000133 -0.018341 0.033925 -0.027057 0.001776 -0.018610 6C 1py 0.010273 0.021272 -0.010365 -0.025538 0.009901 0.028403 6C 2pz -0.046632 0.001610 -0.131171 -0.030058 0.002317 0.022747 6C 2px -0.021496 -0.016047 0.171983 0.051513 0.029549 -0.045350 6C 2py 0.042134 0.091721 0.058980 -0.064185 -0.018981 0.012513 6C 3pz 0.093736 -0.289427 -0.139780 -0.233970 -0.268761 -0.897333 6C 3px 0.243016 0.305490 0.171485 0.289264 0.565626 -0.532698 6C 3py 0.093803 0.330543 -0.069072 -0.004877 0.369653 1.003022 6C 1dz2 0.002202 0.002991 0.001579 -0.001048 -0.002672 -0.002313 6C 1dxz 0.001690 -0.001180 -0.000609 -0.003475 -0.001157 -0.002230 6C 1dyz 0.004565 0.006149 0.006259 -0.009226 -0.002154 -0.002751 6C 1dx2y2 -0.004081 -0.005955 0.001206 0.001812 0.000648 0.003372 6C 1dxy -0.000744 0.002207 -0.003755 0.001025 -0.000437 0.004029 6C 2dz2 -0.003294 0.012477 0.019745 0.018751 -0.002798 -0.011001 6C 2dxz -0.000579 -0.015749 -0.004837 -0.019525 0.000691 -0.000301 6C 2dyz 0.026563 0.021041 -0.016848 -0.016888 -0.005427 -0.029560 6C 2dx2y2 0.010605 0.000175 -0.012201 -0.031749 0.008546 -0.000795 6C 2dxy 0.007359 0.039818 0.045665 0.028467 0.000464 -0.018365 6C 1f0 0.000600 0.000551 0.003313 0.003837 0.000640 0.001329 6C 1f+1 0.001245 -0.001487 -0.000128 -0.000978 0.001844 -0.000252 6C 1f-1 -0.000801 -0.000095 -0.000033 0.001260 -0.000047 0.000168 6C 1f+2 -0.000400 0.000128 -0.001720 -0.001478 -0.001285 -0.001096 6C 1f-2 -0.000244 0.000948 -0.003429 -0.000447 0.000409 0.001973 6C 1f+3 -0.000508 -0.003161 -0.002342 -0.002131 -0.000518 -0.000978 6C 1f-3 -0.001547 -0.002040 0.001865 -0.000165 -0.001412 -0.002803 7C 1s -0.013679 0.004450 -0.003505 -0.005109 0.009715 -0.007770 7C 2s -0.030701 0.010272 -0.007723 -0.011401 0.021657 -0.016584 7C 3s 0.032775 -0.014109 -0.000852 0.000766 -0.062580 0.019446 7C 4s 0.307589 -0.057487 0.117393 0.191566 0.031054 0.126352 7C 5s 1.035001 -0.829529 -0.102505 0.252201 0.515762 -1.090596 7C 1pz 0.015956 -0.018853 -0.040766 0.002072 -0.000430 0.036571 7C 1px 0.025497 -0.010062 0.032154 0.017754 0.024300 -0.008810 7C 1py -0.014842 0.011336 0.020079 0.001351 -0.018262 0.006642 7C 2pz 0.020070 0.014104 -0.159786 -0.005517 0.001949 0.053694 7C 2px 0.002366 -0.072688 0.181325 -0.020145 -0.024647 0.019803 7C 2py 0.010916 -0.007832 0.010845 -0.010614 -0.021961 0.022665 7C 3pz 0.603842 0.065674 -0.294287 0.349271 -0.128407 0.929057 7C 3px 0.278547 -0.462671 0.133199 -0.295075 0.070013 0.110168 7C 3py 0.189252 -0.147831 -0.000021 0.232497 -0.037006 0.421793 7C 1dz2 -0.001969 0.001511 -0.003529 -0.001452 -0.002366 0.001185 7C 1dxz 0.003079 -0.001510 0.003956 0.002190 0.001726 -0.004008 7C 1dyz 0.000785 0.001702 -0.006690 -0.002396 -0.002503 0.004658 7C 1dx2y2 -0.002555 0.000093 -0.004337 0.001240 -0.000361 0.000951 7C 1dxy -0.003325 0.004701 0.001283 0.000425 0.000039 -0.001032 7C 2dz2 -0.020782 -0.000587 0.016960 -0.002681 -0.021149 0.022993 7C 2dxz 0.012148 0.040028 -0.034268 0.017492 0.024134 -0.008723 7C 2dyz 0.014446 -0.004236 -0.014988 0.016363 0.010474 -0.014729 7C 2dx2y2 -0.031655 0.020140 0.012201 -0.008808 -0.001460 -0.001541 7C 2dxy 0.016759 0.001775 -0.040119 0.020968 0.031414 -0.029934 7C 1f0 -0.002467 0.002446 0.001581 -0.001086 -0.001000 0.001838 7C 1f+1 0.000432 0.001642 0.000051 0.000261 0.000181 0.000246 7C 1f-1 0.003603 0.000005 -0.002089 0.001077 0.002181 0.000912 7C 1f+2 -0.004897 0.004239 -0.001561 -0.000985 -0.001363 -0.000887 7C 1f-2 -0.001110 0.000175 0.000766 0.002535 -0.000584 -0.000834 7C 1f+3 -0.000304 0.002330 -0.001425 0.000957 0.000023 -0.002563 7C 1f-3 0.002029 0.000081 -0.004370 0.003091 0.003017 -0.002326 8C 1s 0.001183 0.001947 0.001373 -0.005784 0.000287 0.001227 8C 2s 0.002418 0.004703 0.003229 -0.012121 0.000216 0.001821 8C 3s 0.012193 -0.014182 0.006892 -0.028613 0.006336 0.007594 8C 4s -0.103787 -0.165780 -0.135384 0.247360 0.018365 -0.014745 8C 5s 0.567070 1.749317 0.395515 0.179426 -0.287878 0.638511 8C 1pz 0.023092 0.037986 0.061205 0.001842 -0.023056 -0.052571 8C 1px 0.030656 -0.019761 0.028854 -0.067891 -0.003144 -0.027316 8C 1py -0.007501 -0.029583 0.027494 0.023064 0.034023 0.019012 8C 2pz 0.024758 -0.024568 0.015622 -0.091389 0.007588 -0.003493 8C 2px -0.042917 0.064855 -0.048928 0.112715 -0.023829 0.003977 8C 2py -0.005960 0.072156 -0.052041 0.084404 0.011516 -0.008200 8C 3pz 0.123348 0.127049 0.304338 0.404811 -0.166216 -0.559676 8C 3px -0.289004 -1.211292 0.272264 -0.960747 -1.063584 -1.197758 8C 3py -0.438443 -0.657102 0.408160 0.309909 -0.106996 0.780485 8C 1dz2 0.000917 0.000712 0.002610 0.000508 0.000439 -0.000274 8C 1dxz 0.002949 0.010346 -0.009506 0.002344 0.002266 0.000653 8C 1dyz -0.000338 0.006464 -0.002610 0.008773 0.007237 0.013458 8C 1dx2y2 -0.002640 -0.001540 -0.003750 0.000526 0.000948 0.005134 8C 1dxy 0.000129 -0.002261 -0.000686 -0.006938 0.004604 0.004517 8C 2dz2 0.012787 0.005683 0.021171 -0.005632 -0.001093 -0.009525 8C 2dxz -0.019892 0.033767 -0.058790 0.054514 -0.030384 -0.002726 8C 2dyz -0.037322 0.004219 -0.028900 0.056370 -0.012227 -0.003838 8C 2dx2y2 -0.017589 -0.029864 -0.038004 0.013656 0.010240 0.017574 8C 2dxy -0.005990 -0.049586 -0.022046 -0.040507 0.019583 0.038589 8C 1f0 0.000472 0.002996 0.002781 0.002110 -0.000640 -0.001969 8C 1f+1 -0.002823 -0.002055 -0.002071 0.003023 -0.002232 -0.000931 8C 1f-1 -0.000717 0.000065 0.000225 0.001883 -0.000852 0.000323 8C 1f+2 -0.001145 0.000412 -0.002164 0.003671 0.000088 0.000799 8C 1f-2 -0.002301 -0.001292 -0.001393 0.004870 -0.000220 0.000887 8C 1f+3 -0.001260 -0.000551 0.001509 0.001905 -0.000113 -0.002239 8C 1f-3 0.002093 -0.000889 0.004154 -0.002668 0.001382 -0.000330 9C 1s 0.000927 -0.000136 0.002936 0.000334 0.004554 -0.003542 9C 2s 0.001704 -0.000572 0.006645 0.000786 0.009307 -0.007184 9C 3s 0.019990 -0.000141 0.000972 0.008431 0.013823 0.002968 9C 4s -0.294446 0.135199 -0.165981 -0.111576 -0.301724 0.088189 9C 5s 0.710810 -0.530266 0.783735 -0.067820 0.080049 0.442917 9C 1pz -0.033962 0.013718 0.042201 -0.004211 -0.041810 0.037766 9C 1px -0.005393 0.046591 0.030440 0.014032 0.036243 -0.017630 9C 1py 0.103164 -0.081780 -0.009093 0.034483 0.032580 -0.016882 9C 2pz 0.174211 -0.070218 0.001031 0.080088 0.114280 -0.061353 9C 2px -0.031712 -0.042690 -0.030547 -0.048539 -0.069404 0.076684 9C 2py -0.117083 0.055001 0.027409 -0.004573 -0.070777 0.019514 9C 3pz -0.020546 -0.235191 0.001686 0.030509 -0.245117 0.644759 9C 3px -0.223783 0.752527 0.224198 0.874184 -0.194118 -0.523952 9C 3py 1.371241 -0.482045 -0.347213 0.167574 0.097427 0.588102 9C 1dz2 0.005471 -0.001769 0.002216 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-0.002165 -0.007571 -0.000964 -0.002634 0.001132 -0.002304 4C 1f-1 0.000406 -0.000310 0.000837 -0.000247 -0.000721 0.002166 4C 1f+2 0.000542 0.004505 0.001234 0.003832 0.000328 0.002487 4C 1f-2 -0.004078 0.001513 -0.002470 -0.004337 0.004138 -0.001239 4C 1f+3 -0.002116 0.002086 0.001288 0.000740 0.001517 0.000908 4C 1f-3 0.001783 -0.003271 -0.001670 -0.004414 0.002691 0.001771 5C 1s -0.010432 -0.010268 0.005406 -0.002913 -0.001358 0.003911 5C 2s -0.023917 -0.021118 0.012311 -0.006497 -0.002415 0.008950 5C 3s 0.049664 -0.055090 -0.029204 -0.023637 -0.022962 -0.021370 5C 4s 0.048459 0.770497 0.018461 0.275024 0.185353 0.041908 5C 5s 0.375499 -0.355130 -0.664144 0.416719 -0.575283 -0.313173 5C 1pz 0.013760 0.004929 0.002532 -0.013180 -0.010323 0.056847 5C 1px -0.002433 0.006322 0.037762 -0.009689 0.022825 0.027688 5C 1py -0.028889 -0.052438 -0.019262 -0.042703 0.017400 0.003835 5C 2pz 0.004435 0.096724 -0.010790 0.047136 0.043257 0.029483 5C 2px 0.031718 -0.072016 0.014898 -0.005378 0.099389 0.247210 5C 2py -0.052177 -0.239030 -0.028037 -0.097030 -0.018484 0.142210 5C 3pz 0.534846 0.591219 0.221411 0.514894 -0.204954 -0.481397 5C 3px -0.254989 -0.395778 0.216852 0.670968 1.183367 0.800676 5C 3py -0.506360 -0.602863 0.144840 -0.470705 -0.273550 -0.385363 5C 1dz2 0.006307 -0.006247 -0.001543 0.002467 -0.000496 0.002859 5C 1dxz 0.003999 -0.001395 -0.001403 0.002486 -0.002241 -0.005676 5C 1dyz 0.011426 0.004602 -0.000583 0.000631 -0.000972 -0.007780 5C 1dx2y2 -0.008679 0.000067 0.000689 0.003647 -0.000449 0.002109 5C 1dxy 0.002766 0.000494 0.004058 -0.000054 0.002308 0.003831 5C 2dz2 0.006093 0.004116 -0.004238 -0.013125 -0.017402 -0.026108 5C 2dxz 0.005755 -0.028857 -0.021469 -0.031492 -0.013504 0.038179 5C 2dyz 0.039445 -0.030752 -0.006550 -0.035338 0.004914 -0.002596 5C 2dx2y2 0.002733 0.035974 -0.029860 0.022706 0.034324 0.025430 5C 2dxy -0.002652 0.048746 -0.013465 0.008113 0.004178 -0.071205 5C 1f0 -0.000353 -0.002525 -0.000411 -0.000966 0.000719 0.000108 5C 1f+1 0.000264 -0.006430 0.000332 0.001454 0.000044 -0.003952 5C 1f-1 0.001295 -0.003611 0.001784 -0.000147 -0.001350 0.003440 5C 1f+2 0.001597 -0.000142 0.000660 -0.002353 -0.002813 0.004937 5C 1f-2 -0.003717 0.006134 -0.000192 0.005313 -0.000236 -0.004060 5C 1f+3 0.002797 -0.003237 -0.000412 -0.004600 -0.000819 -0.000715 5C 1f-3 0.002209 0.004591 0.000718 0.002639 -0.000731 0.004065 6C 1s -0.010505 -0.009889 0.002402 0.000725 0.004567 0.004935 6C 2s -0.024034 -0.020467 0.005230 0.001717 0.009793 0.011466 6C 3s 0.047753 -0.066480 -0.015921 -0.040014 0.007615 -0.045819 6C 4s 0.067941 0.826931 0.042618 0.240822 -0.182068 0.137808 6C 5s 0.300953 -0.307160 -0.383794 0.216373 0.140774 -0.642089 6C 1pz -0.016290 -0.009393 -0.025152 0.026149 -0.034231 -0.024666 6C 1px 0.001911 -0.017640 0.018548 -0.031707 0.002458 -0.062719 6C 1py 0.031964 0.032234 0.010323 0.039540 0.008042 -0.011204 6C 2pz -0.009188 -0.070775 -0.054994 0.036260 0.049356 0.036998 6C 2px -0.028501 -0.123015 -0.082022 -0.045696 -0.056089 -0.338806 6C 2py 0.058133 0.156795 -0.075613 0.132261 -0.096639 -0.072263 6C 3pz -0.556233 -0.433799 -0.062471 -0.493519 0.153255 0.561121 6C 3px 0.301087 -0.465598 -0.877329 -0.827191 0.553118 -1.914101 6C 3py 0.512402 0.770253 0.541334 -0.089577 -0.192252 0.020451 6C 1dz2 0.006217 -0.002303 0.004280 -0.000383 0.001410 0.000785 6C 1dxz 0.003894 -0.002336 -0.000729 0.002160 -0.002018 -0.005933 6C 1dyz 0.011466 0.002460 -0.005214 0.003619 -0.003515 -0.004084 6C 1dx2y2 -0.008393 0.001708 0.007378 -0.001371 0.000592 -0.002710 6C 1dxy 0.002861 0.000365 0.000703 0.002480 0.000505 0.005814 6C 2dz2 0.006501 -0.025090 -0.027113 -0.013870 0.000352 -0.039435 6C 2dxz 0.005124 -0.009375 -0.003888 -0.032834 0.033888 0.022132 6C 2dyz 0.038840 -0.028991 -0.022403 -0.018636 0.002200 0.012868 6C 2dx2y2 0.000828 0.072927 0.014517 0.003822 -0.018963 0.038955 6C 2dxy -0.002716 0.009857 -0.033811 0.000075 -0.046152 -0.072071 6C 1f0 0.000421 0.001052 0.001293 -0.000576 0.000110 -0.002101 6C 1f+1 -0.000142 0.007855 -0.001239 -0.000200 0.002413 0.004199 6C 1f-1 -0.001339 0.002360 -0.002192 -0.000505 -0.003071 -0.002813 6C 1f+2 -0.001675 0.000882 -0.000582 0.002044 -0.004907 -0.002435 6C 1f-2 0.003553 -0.005200 -0.001104 -0.003540 0.002797 0.004335 6C 1f+3 -0.002650 0.006993 0.002610 0.004212 -0.000677 0.001599 6C 1f-3 -0.002418 -0.004360 -0.002777 -0.000414 -0.001928 -0.000994 7C 1s 0.011852 -0.006684 -0.000324 -0.002215 -0.003834 -0.005191 7C 2s 0.026658 -0.013649 -0.000981 -0.004450 -0.008563 -0.011521 7C 3s -0.038490 -0.060838 0.007933 -0.047294 0.001822 -0.003084 7C 4s -0.177223 0.692184 -0.027879 0.392246 0.118088 0.248883 7C 5s -0.445065 -0.633463 0.873302 0.001039 -0.057098 0.083075 7C 1pz 0.024683 -0.028060 -0.035375 0.021991 -0.001203 -0.063651 7C 1px -0.006308 -0.018652 0.034875 -0.028783 -0.008565 -0.005893 7C 1py 0.025487 -0.021413 0.001936 -0.054024 0.020481 0.000675 7C 2pz 0.028353 -0.092542 0.001057 -0.070220 -0.117115 -0.195281 7C 2px 0.068503 -0.145080 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35O 1dx2y2 -0.001066 0.001297 0.000239 0.001550 0.000408 0.000390 35O 1dxy -0.000611 0.002700 -0.000124 0.001406 0.000741 0.000606 35O 2dz2 -0.005943 0.006434 0.005410 0.003065 -0.003511 -0.009954 35O 2dxz -0.000390 0.001588 -0.000968 -0.001668 -0.001953 0.004877 35O 2dyz 0.001724 -0.007995 -0.000752 -0.008275 -0.009331 0.004063 35O 2dx2y2 0.010952 -0.012381 -0.001096 -0.005502 0.008038 0.002391 35O 2dxy 0.007245 -0.014108 -0.004032 -0.004382 0.002349 0.005292 35O 1f0 -0.000145 0.000666 0.000432 0.000725 0.000099 0.000008 35O 1f+1 -0.000134 0.000710 0.000478 0.000389 0.000206 -0.000622 35O 1f-1 0.000545 0.000846 -0.000235 0.001115 0.000991 -0.000478 35O 1f+2 -0.000245 -0.000927 0.000429 -0.000283 -0.000045 -0.000043 35O 1f-2 0.000948 -0.000418 -0.000275 -0.000323 0.000097 -0.000710 35O 1f+3 -0.000145 0.000090 -0.000569 0.000050 -0.000263 0.000299 35O 1f-3 -0.000924 0.001600 -0.000135 0.000807 -0.000226 -0.000019 150 151 152 153 154 155 0.28587 0.29155 0.29734 0.31377 0.32153 0.32560 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-0.003366 -0.000191 0.001281 2C 1s -0.003899 -0.006427 -0.002157 -0.004851 0.007573 0.004350 2C 2s -0.009613 -0.013501 -0.003926 -0.010035 0.016777 0.009499 2C 3s 0.046024 0.004543 -0.014142 -0.008861 -0.033288 0.000615 2C 4s -0.151343 0.181949 0.152612 0.253627 -0.097197 -0.220970 2C 5s -0.092431 -2.073495 0.310348 -3.341080 2.556189 4.364366 2C 1pz 0.034879 0.003321 -0.007325 0.025812 -0.066501 0.007320 2C 1px -0.026170 -0.024994 0.003955 0.017741 -0.008797 -0.008534 2C 1py 0.016543 0.001921 -0.005968 -0.002681 -0.051221 -0.002263 2C 2pz -0.060318 -0.068137 -0.009149 -0.026366 0.007428 -0.028553 2C 2px 0.016594 0.093434 -0.039514 -0.032531 -0.068385 0.021142 2C 2py 0.015020 0.102440 0.048442 0.039477 -0.085899 0.073864 2C 3pz -0.686386 -1.377831 -0.446529 -0.730031 1.227371 0.614498 2C 3px 1.092082 1.881040 1.087730 -0.650362 -1.965748 0.699895 2C 3py 0.645958 0.045350 0.621304 0.096325 -0.400712 1.322736 2C 1dz2 -0.006611 0.004634 0.003294 0.003625 0.000322 -0.000991 2C 1dxz 0.009846 -0.000390 -0.001131 -0.001917 0.000540 0.001497 2C 1dyz -0.005358 0.001801 -0.000636 -0.002102 0.004732 -0.004355 2C 1dx2y2 -0.008291 -0.002807 -0.002075 0.002501 0.003420 -0.003658 2C 1dxy 0.000307 -0.007186 -0.003787 0.001883 0.006584 -0.000840 2C 2dz2 0.003236 0.028110 0.004786 -0.006523 0.007429 0.006772 2C 2dxz -0.050706 -0.072279 -0.033173 0.024827 0.072327 -0.013288 2C 2dyz -0.014822 0.041818 0.023919 0.000830 0.041651 -0.008513 2C 2dx2y2 0.052713 0.023201 0.019887 0.065551 -0.053186 0.046590 2C 2dxy 0.008829 0.000020 -0.010351 -0.019346 0.013407 -0.010864 2C 1f0 -0.000550 0.001643 0.002440 0.004376 -0.000512 0.001907 2C 1f+1 0.001069 0.003056 0.000787 0.000579 -0.000700 0.001652 2C 1f-1 -0.003384 0.000760 0.000377 -0.000359 0.004556 -0.004301 2C 1f+2 0.001642 -0.000104 -0.000313 -0.000976 -0.001102 0.000860 2C 1f-2 -0.001318 -0.002636 -0.001330 0.001610 0.002642 -0.001170 2C 1f+3 -0.002366 -0.003147 -0.000632 0.002638 0.002519 -0.000380 2C 1f-3 0.004267 0.003448 0.000307 -0.001666 -0.001917 0.002003 3C 1s 0.000886 -0.004876 -0.002661 0.007806 -0.009482 0.000051 3C 2s 0.001363 -0.010288 -0.005564 0.016979 -0.020969 -0.000853 3C 3s 0.018324 0.010681 -0.000497 -0.005586 0.030215 0.035954 3C 4s -0.097837 0.212621 0.127168 -0.252263 0.190242 -0.180040 3C 5s 1.210133 -0.347849 1.026011 5.378196 1.926618 2.851207 3C 1pz -0.003692 -0.005293 0.006945 -0.010867 0.028191 0.032534 3C 1px -0.004836 -0.023176 0.004114 -0.013013 0.000312 0.007357 3C 1py 0.007750 -0.009530 -0.001659 0.000572 -0.040384 -0.012012 3C 2pz -0.011206 -0.044055 -0.005705 -0.011521 0.053881 -0.021512 3C 2px 0.014383 0.117349 -0.020353 0.059570 -0.000188 -0.000995 3C 2py 0.052359 0.002160 -0.045425 -0.002384 -0.023623 -0.032151 3C 3pz -0.596487 -0.773188 -0.393929 0.980968 -0.412069 -0.551335 3C 3px 1.947907 1.453839 0.988287 1.093037 0.562282 0.395039 3C 3py 0.122205 0.904085 0.025677 -0.668131 0.706312 -0.844253 3C 1dz2 0.003614 0.002188 0.002745 -0.001180 -0.000956 0.003560 3C 1dxz -0.003680 0.004147 0.001314 0.003075 0.009078 -0.000358 3C 1dyz 0.005241 0.001379 0.000994 0.005925 0.003102 0.004412 3C 1dx2y2 -0.007841 -0.005933 -0.002697 -0.000209 -0.001463 0.000544 3C 1dxy 0.001850 -0.001832 0.000336 -0.001485 -0.008701 -0.003308 3C 2dz2 0.016839 -0.010649 -0.011427 -0.002716 -0.021091 0.014275 3C 2dxz -0.034842 -0.042031 -0.018511 -0.034345 -0.054208 0.025173 3C 2dyz -0.054482 -0.053464 -0.014657 -0.008240 0.021931 0.015665 3C 2dx2y2 -0.009925 -0.016388 -0.001816 -0.008939 0.026501 0.051728 3C 2dxy 0.033675 0.012042 0.026271 -0.000123 0.014528 0.051112 3C 1f0 0.000975 0.001070 0.002334 0.000210 0.000515 0.006043 3C 1f+1 0.001466 0.003100 0.001095 0.001035 -0.000593 -0.000598 3C 1f-1 -0.000312 0.000613 -0.000507 0.002928 0.002116 -0.001196 3C 1f+2 -0.000679 0.000544 -0.001211 0.001803 0.000405 0.002046 3C 1f-2 0.002812 0.000773 0.000404 0.001605 0.001866 0.003768 3C 1f+3 0.002419 0.001630 -0.000841 -0.000333 -0.005052 0.000501 3C 1f-3 -0.003276 -0.002544 -0.000109 -0.001812 -0.001038 0.002954 4C 1s 0.003730 0.002626 -0.003026 0.007961 -0.015120 -0.013094 4C 2s 0.009330 0.005566 -0.005076 0.017483 -0.034087 -0.026796 4C 3s -0.036497 0.024836 -0.042307 -0.013781 0.062699 -0.071742 4C 4s 0.139866 -0.289609 0.435019 -0.229414 0.166984 1.144895 4C 5s -0.680088 1.122927 -1.457799 1.079280 -0.606164 -2.738614 4C 1pz 0.032967 -0.052874 -0.030435 -0.051895 -0.041385 0.032714 4C 1px 0.020998 0.006156 -0.070713 -0.035083 -0.009939 0.005217 4C 1py -0.021265 0.032362 0.048634 0.060512 0.006173 0.070977 4C 2pz -0.047966 -0.073631 -0.000810 -0.180090 -0.020067 0.067195 4C 2px 0.215400 -0.154036 -0.261525 -0.127524 0.089955 0.001476 4C 2py -0.107440 0.008258 0.121237 0.234968 0.131757 0.182999 4C 3pz -0.679077 -0.302803 0.847412 -0.798355 0.307395 2.823435 4C 3px 0.338640 -2.185133 -0.885293 0.177104 1.974899 0.199471 4C 3py 0.243330 -1.386788 -0.798214 -1.784737 0.669173 1.012010 4C 1dz2 0.005119 0.000195 -0.003478 -0.004628 -0.001731 0.001986 4C 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-0.004941 -0.000591 0.000101 -0.006911 5C 1s -0.006415 -0.000459 0.000834 -0.012217 0.011854 -0.000634 5C 2s -0.013752 -0.001235 0.003235 -0.024842 0.028806 -0.000192 5C 3s 0.010031 0.032489 -0.052506 -0.052391 -0.086449 -0.072484 5C 4s 0.215227 -0.203888 0.364212 0.926333 0.139151 0.630000 5C 5s -0.417713 0.517555 -1.565784 -3.225593 -3.202376 -1.821415 5C 1pz 0.055834 -0.046771 -0.055911 0.052353 -0.021254 -0.054494 5C 1px -0.026747 0.032309 -0.050807 0.031677 -0.028260 0.012009 5C 1py -0.001292 0.007030 -0.048556 -0.009267 0.034073 -0.075829 5C 2pz 0.223017 -0.055441 -0.095849 0.171025 -0.098194 -0.203644 5C 2px -0.224552 -0.036516 -0.156174 0.103740 -0.039952 -0.036184 5C 2py 0.001032 0.021511 -0.157050 0.017355 0.155863 -0.244272 5C 3pz 0.439065 0.162854 0.911640 1.283524 -0.704796 1.592072 5C 3px -1.894351 -1.687390 -0.629770 1.228883 0.521611 0.298237 5C 3py -0.857550 0.257091 0.185965 -2.586761 0.588832 -0.019893 5C 1dz2 -0.000331 0.000324 -0.005591 0.003844 -0.007423 -0.003054 5C 1dxz 0.000653 -0.001595 -0.003555 -0.000453 -0.008929 -0.002689 5C 1dyz 0.000581 -0.004119 -0.005548 -0.001654 -0.019530 -0.005889 5C 1dx2y2 0.008372 0.001036 0.007905 -0.002827 0.007356 -0.001074 5C 1dxy -0.001883 0.000985 -0.001678 0.002726 0.003092 0.001239 5C 2dz2 0.012140 0.031049 0.013642 -0.003176 0.007954 -0.034103 5C 2dxz -0.023187 0.011782 -0.031925 -0.007584 0.035075 -0.037952 5C 2dyz -0.029887 0.003701 -0.029228 -0.002821 -0.021913 -0.040334 5C 2dx2y2 -0.038881 0.000945 0.029606 0.030640 -0.005537 -0.005264 5C 2dxy 0.045430 0.018288 0.010685 0.005749 -0.013709 -0.019191 5C 1f0 -0.004646 0.000104 -0.003252 -0.002872 -0.002168 -0.003762 5C 1f+1 -0.000591 0.000589 -0.001140 -0.002802 -0.001210 -0.003529 5C 1f-1 -0.001335 -0.000134 -0.000072 -0.002512 0.000495 0.004216 5C 1f+2 0.001143 -0.001916 -0.001390 -0.000022 0.004712 -0.000854 5C 1f-2 0.003399 -0.001870 0.004096 -0.000917 0.002082 0.005347 5C 1f+3 0.000203 -0.000531 -0.003145 -0.000459 0.000296 -0.004490 5C 1f-3 0.002054 0.002867 0.008082 0.004139 0.005467 0.004388 6C 1s -0.003558 0.005896 -0.000805 0.008086 0.011527 0.005222 6C 2s -0.006969 0.012915 -0.000247 0.015317 0.027804 0.010766 6C 3s -0.026417 -0.013074 -0.050344 0.067864 -0.083803 0.052488 6C 4s 0.349243 -0.162304 0.424603 -0.867121 0.138389 -0.668152 6C 5s -1.294554 -0.526431 -1.520452 3.645621 -2.859154 1.353598 6C 1pz -0.049194 0.042650 0.064642 0.054586 0.037040 -0.049442 6C 1px 0.009332 0.051767 0.006801 0.017145 0.026031 0.002779 6C 1py 0.002232 0.007230 0.044648 -0.005681 -0.020439 -0.084456 6C 2pz -0.143531 0.164030 0.093369 0.151389 0.153656 -0.168361 6C 2px 0.117655 0.022562 0.099776 0.081471 0.039262 -0.049585 6C 2py 0.035894 0.043201 0.148738 0.051813 -0.095338 -0.283851 6C 3pz -0.430669 0.066930 -1.042334 0.973442 0.713798 1.666279 6C 3px 0.643712 -1.232104 1.236766 1.495425 -0.359270 0.792724 6C 3py 0.606225 -0.694203 -0.099349 -2.293659 -1.115007 -0.296255 6C 1dz2 -0.002622 -0.002490 -0.005137 -0.001986 -0.008699 0.001054 6C 1dxz -0.000087 0.001103 -0.004818 0.001342 -0.009308 0.001004 6C 1dyz 0.003113 0.000810 -0.007032 0.005542 -0.018407 0.000745 6C 1dx2y2 0.004785 -0.001697 0.007850 0.001190 0.007700 0.003026 6C 1dxy -0.000628 -0.002959 0.000856 -0.002249 0.003068 -0.000340 6C 2dz2 -0.005897 -0.007497 0.018110 0.000594 0.001729 0.034987 6C 2dxz -0.027667 -0.004482 -0.025365 -0.001196 0.028558 0.053854 6C 2dyz -0.015340 0.015938 -0.029470 0.008414 -0.022996 0.035015 6C 2dx2y2 -0.032532 0.014896 0.032371 -0.022590 -0.007885 0.007742 6C 2dxy 0.024447 -0.015001 0.014044 -0.000260 -0.017294 0.013484 6C 1f0 0.003080 -0.001445 0.003331 -0.003526 0.002004 -0.003942 6C 1f+1 0.001862 -0.002227 0.002515 -0.002203 0.001864 -0.002704 6C 1f-1 0.000925 -0.000233 -0.000190 -0.001856 -0.001512 0.003511 6C 1f+2 -0.001071 0.001046 0.001894 0.002202 -0.004290 -0.001376 6C 1f-2 -0.002763 -0.000091 -0.003097 -0.000737 -0.003351 0.005740 6C 1f+3 0.000317 -0.001155 0.004677 0.001027 0.001162 -0.003234 6C 1f-3 0.000134 0.002126 -0.009376 0.005174 -0.005471 0.003430 7C 1s 0.003414 0.000145 -0.001925 -0.003856 -0.018177 0.009285 7C 2s 0.008893 0.000343 -0.002451 -0.007913 -0.040498 0.017900 7C 3s -0.060487 0.004695 -0.050837 -0.009913 0.052339 0.090661 7C 4s 0.311843 -0.047571 0.454799 0.232857 0.382855 -1.121267 7C 5s -1.855468 -1.258920 -1.111189 -1.449885 -1.328518 3.122055 7C 1pz -0.020987 0.021104 0.043290 -0.054723 0.027928 0.041979 7C 1px -0.046392 0.052470 0.034547 -0.035316 -0.001563 -0.015784 7C 1py 0.015567 0.010405 -0.068819 0.066779 -0.007058 0.057600 7C 2pz 0.057928 0.036781 0.023914 -0.152962 -0.014492 0.072728 7C 2px -0.324525 0.116047 0.214775 -0.138934 -0.134854 -0.073661 7C 2py 0.012721 -0.045449 -0.142725 0.263529 -0.113566 0.126682 7C 3pz 0.456733 -0.417719 -0.724395 -0.503131 -0.813788 2.510724 7C 3px -1.961688 -0.915415 1.544943 0.176146 -2.162974 0.168012 7C 3py -0.827235 -0.121438 1.172140 -1.601944 -1.205148 0.922022 7C 1dz2 0.003330 -0.002496 -0.002895 0.005508 -0.000470 -0.001937 7C 1dxz -0.010506 0.003968 -0.003464 -0.000637 0.000021 0.000814 7C 1dyz 0.001818 0.001429 0.003698 -0.001513 -0.007203 -0.004449 7C 1dx2y2 0.005366 -0.003186 0.009089 0.002335 -0.006430 -0.001111 7C 1dxy -0.000270 0.000627 0.007009 -0.000481 -0.007160 -0.002112 7C 2dz2 -0.032121 0.000855 0.024561 0.022188 -0.031755 -0.004922 7C 2dxz 0.053019 -0.024057 -0.033831 0.032216 0.002060 0.037035 7C 2dyz 0.032398 -0.030063 -0.007659 -0.010124 -0.055286 -0.030275 7C 2dx2y2 -0.012480 0.003285 0.028533 0.031832 0.019759 -0.016768 7C 2dxy 0.066458 -0.007240 0.000087 -0.002171 0.021025 -0.022693 7C 1f0 0.003560 -0.001353 0.001503 -0.001269 -0.001370 -0.005019 7C 1f+1 0.000734 -0.001982 0.004334 -0.000468 -0.000346 -0.005504 7C 1f-1 0.003439 -0.002355 -0.001759 0.000241 -0.002727 0.001718 7C 1f+2 -0.000007 0.000940 -0.005054 -0.002096 0.001639 0.004845 7C 1f-2 -0.004524 0.002384 0.000631 -0.003885 -0.000476 0.001046 7C 1f+3 0.001894 -0.000512 -0.005706 -0.000639 -0.000842 0.003610 7C 1f-3 0.003858 -0.003732 0.007745 0.000090 0.000909 -0.004974 8C 1s 0.005234 -0.000715 -0.002739 -0.004879 -0.009467 -0.003137 8C 2s 0.010730 -0.001361 -0.005711 -0.010664 -0.021011 -0.006047 8C 3s 0.015873 -0.019284 0.009562 0.001555 0.033717 -0.020541 8C 4s -0.281721 0.060190 0.128113 0.177219 0.167965 0.243714 8C 5s 1.546850 -0.081761 1.070759 -5.252287 1.138936 -2.819816 8C 1pz -0.007152 0.001046 -0.009573 -0.001131 -0.031641 0.021858 8C 1px 0.003314 -0.018058 0.011204 -0.004591 -0.001009 0.009689 8C 1py -0.017791 -0.007135 0.005006 -0.012453 0.035141 0.006542 8C 2pz -0.008096 -0.044232 0.036613 0.010579 -0.047546 -0.013821 8C 2px -0.004146 0.089504 -0.054983 0.043121 0.013930 -0.039783 8C 2py -0.061785 0.066625 0.019179 -0.021069 0.014516 -0.026148 8C 3pz 0.000828 -0.338775 0.621509 0.846965 0.569687 -0.169252 8C 3px -0.774934 1.634729 -1.668813 1.132911 -0.281451 -0.077314 8C 3py 0.399146 0.267113 -0.189780 -0.506531 -0.599006 -1.089213 8C 1dz2 0.002579 -0.001222 0.003485 0.001462 -0.000283 -0.002781 8C 1dxz -0.004147 -0.000239 0.002247 -0.004914 0.007664 0.001616 8C 1dyz 0.002643 -0.007749 0.003709 -0.006893 0.002366 -0.002498 8C 1dx2y2 -0.001806 0.004118 -0.004233 0.000250 -0.000579 -0.001896 8C 1dxy 0.004196 0.000062 -0.000290 0.003420 -0.007825 0.001336 8C 2dz2 0.021817 -0.008202 -0.012618 0.004282 -0.016635 -0.016697 8C 2dxz -0.016380 0.036841 -0.035800 0.041237 -0.038983 -0.044129 8C 2dyz -0.029520 0.049572 -0.042328 -0.002681 0.024220 -0.021398 8C 2dx2y2 -0.003447 0.004596 -0.003333 0.000666 0.032187 -0.043927 8C 2dxy 0.031172 -0.022462 0.038305 -0.006235 0.018475 -0.031781 8C 1f0 -0.000803 0.000747 -0.003273 0.000463 -0.001091 0.004769 8C 1f+1 -0.000593 0.002488 -0.002576 0.000591 0.000807 -0.001028 8C 1f-1 0.000557 0.000884 0.000176 0.002970 -0.001205 -0.001415 8C 1f+2 -0.000907 0.001509 -0.000172 0.001333 -0.000575 0.001218 8C 1f-2 -0.003024 0.002269 -0.001485 0.001992 -0.002059 0.002813 8C 1f+3 -0.001073 0.003288 -0.000816 -0.001582 0.004637 0.000679 8C 1f-3 0.001319 -0.002762 0.001067 -0.001901 0.000092 0.003238 9C 1s 0.001295 0.001423 -0.003578 0.002076 0.009269 -0.001639 9C 2s 0.002061 0.003479 -0.006928 0.003866 0.020338 -0.003596 9C 3s 0.023800 -0.023282 -0.007726 0.020052 -0.029769 -0.007478 9C 4s -0.206646 0.107196 0.150471 -0.213564 -0.196624 0.153904 9C 5s 1.341612 1.667316 -0.582746 2.971310 3.961341 -4.022031 9C 1pz -0.027229 0.019411 -0.003252 0.009295 0.067925 0.021602 9C 1px 0.009262 -0.027449 0.013815 0.019197 0.013287 0.002882 9C 1py -0.003148 0.005905 0.005326 -0.015650 0.051257 0.007698 9C 2pz 0.007622 -0.094386 0.058732 -0.029487 -0.010360 -0.005776 9C 2px 0.013840 0.084481 -0.025894 -0.032863 0.056621 0.011646 9C 2py 0.024527 0.029955 -0.089716 0.021773 0.086296 0.073035 9C 3pz -0.546923 -0.631521 0.856020 -0.411731 -1.522735 0.367178 9C 3px 0.663522 1.339161 -1.844415 -0.868189 1.853226 0.941594 9C 3py -0.196382 0.285019 -0.743790 -0.024978 0.275900 1.321742 9C 1dz2 -0.007623 0.003692 0.002915 -0.004031 -0.000942 0.000810 9C 1dxz 0.009152 -0.002925 -0.000061 0.003503 0.001617 -0.002097 9C 1dyz -0.003373 0.004224 -0.001820 0.001266 0.004592 0.004280 9C 1dx2y2 -0.000969 0.003083 -0.002855 -0.004445 0.002616 0.004460 9C 1dxy 0.005709 0.003569 -0.006008 -0.001754 0.006536 0.001712 9C 2dz2 -0.018101 -0.017811 0.014242 -0.000468 0.006128 -0.000977 9C 2dxz 0.015447 0.052213 -0.064397 -0.037739 0.068111 0.025417 9C 2dyz -0.028672 -0.007940 0.036184 -0.012090 0.037856 0.022255 9C 2dx2y2 0.028508 -0.033954 0.039851 -0.050623 -0.059400 -0.055916 9C 2dxy 0.006694 -0.006559 -0.007933 0.018641 0.015842 0.013332 9C 1f0 0.001437 -0.000425 -0.002690 0.004156 0.001077 0.002095 9C 1f+1 -0.000020 0.002571 -0.002772 0.000729 0.000573 0.000684 9C 1f-1 0.003078 -0.001108 0.000092 0.000980 -0.003724 -0.005062 9C 1f+2 -0.001805 0.000570 -0.000068 -0.001461 0.000446 0.001063 9C 1f-2 -0.001136 -0.001545 0.002237 0.001990 -0.002208 -0.002008 9C 1f+3 -0.000713 -0.002608 0.002120 0.003145 -0.001995 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-0.024475 2C 1f0 0.000686 -0.002048 -0.005133 0.001410 0.003384 -0.002245 2C 1f+1 0.001036 0.006330 -0.005602 0.009591 0.006386 -0.003551 2C 1f-1 0.002128 0.002938 -0.013366 0.016995 0.014906 -0.006295 2C 1f+2 -0.000949 -0.002717 0.010567 -0.016742 -0.015185 0.006626 2C 1f-2 -0.000593 0.001951 -0.005029 0.005621 0.005946 -0.002941 2C 1f+3 -0.001249 -0.001541 -0.003033 -0.001341 0.001393 -0.001226 2C 1f-3 0.000903 0.000766 -0.000396 -0.002318 -0.003395 0.001042 3C 1s -0.000563 0.000066 -0.007091 0.010759 0.000098 0.007575 3C 2s -0.000943 0.001864 -0.018945 0.020859 0.003926 0.016905 3C 3s 0.018513 -0.060486 0.179098 0.091325 -0.186675 -0.057918 3C 4s -0.037804 0.385376 -1.085067 -1.249584 1.472583 0.136120 3C 5s -1.159477 -1.518964 4.077601 4.950580 -6.051227 -0.206654 3C 1pz 0.018825 -0.025884 0.091520 -0.013963 -0.066534 -0.060312 3C 1px -0.023285 -0.025607 0.063557 0.005155 -0.064266 -0.038365 3C 1py -0.002095 0.015365 -0.108195 -0.001698 0.087952 0.071564 3C 2pz -0.020553 0.006186 0.032766 -0.101425 0.029099 -0.061681 3C 2px 0.098878 -0.080978 -0.001899 -0.082429 -0.088538 -0.007514 3C 2py 0.106041 -0.074415 -0.001497 -0.003679 -0.025159 0.029699 3C 3pz -0.108919 0.375679 -1.016666 -0.455462 0.792990 0.005291 3C 3px -0.352041 -0.342881 -1.237699 -0.813301 1.452426 0.328052 3C 3py 0.094095 -0.374013 1.109533 0.015021 -1.053738 -0.595298 3C 1dz2 -0.002016 -0.002798 0.002621 0.004501 -0.002790 0.001223 3C 1dxz 0.007336 0.002780 0.000388 0.000366 -0.000236 0.002641 3C 1dyz 0.006556 0.001828 0.002939 -0.000382 -0.003812 -0.003620 3C 1dx2y2 0.004854 0.000951 0.001880 0.000170 -0.000981 -0.000611 3C 1dxy -0.006486 -0.006465 0.000837 0.001146 0.000183 -0.001387 3C 2dz2 -0.001521 0.000750 0.012182 0.051369 -0.027439 0.020421 3C 2dxz -0.014242 0.021929 -0.066945 0.025117 0.063283 0.079880 3C 2dyz -0.006963 -0.048978 0.162794 0.016812 -0.135873 -0.099734 3C 2dx2y2 0.019239 -0.035361 0.094276 0.023504 -0.069778 -0.011552 3C 2dxy -0.004131 -0.012112 0.092845 0.033880 -0.083554 -0.065246 3C 1f0 0.000226 -0.000306 0.005304 0.001325 -0.004955 -0.003170 3C 1f+1 0.002137 0.001043 -0.003929 -0.000635 0.002272 0.001695 3C 1f-1 0.001542 -0.002034 0.004582 -0.000436 -0.004328 -0.003309 3C 1f+2 0.003667 -0.003709 0.010215 0.004739 -0.011938 -0.004351 3C 1f-2 0.001805 -0.004542 0.019246 0.013701 -0.021962 -0.006031 3C 1f+3 0.000738 0.003169 -0.010057 -0.000556 0.007887 0.006546 3C 1f-3 -0.000397 -0.000511 0.002214 0.003724 -0.001766 0.001512 4C 1s -0.008816 -0.004545 0.019709 -0.034582 -0.022343 -0.002027 4C 2s -0.019726 -0.010124 0.044920 -0.077144 -0.048391 -0.004755 4C 3s 0.037934 0.023312 -0.188145 0.154738 0.083317 -0.027183 4C 4s 0.134492 0.024560 0.457428 0.592885 0.455555 0.276003 4C 5s -0.173798 0.433616 1.014219 -1.635188 -2.375486 -0.289822 4C 1pz 0.030380 -0.068879 0.088672 -0.021114 -0.056506 0.084454 4C 1px -0.034529 0.138894 0.055540 0.034850 -0.057806 0.021413 4C 1py -0.005341 0.030647 0.017649 -0.066626 -0.076564 0.005215 4C 2pz 0.119219 -0.122755 0.123467 0.254716 0.070510 0.142348 4C 2px -0.084965 0.365527 0.038196 0.202371 0.036327 -0.036163 4C 2py -0.049928 0.112314 -0.090766 -0.062019 -0.000029 -0.128878 4C 3pz -0.640931 -1.203104 0.008580 1.154293 0.595710 0.966061 4C 3px 3.456187 0.601983 -0.340049 -0.347564 -0.307645 0.120909 4C 3py 1.265287 -0.493824 0.478880 1.537301 0.403047 1.260252 4C 1dz2 0.006297 0.005945 0.005357 0.002859 -0.006568 0.003703 4C 1dxz -0.003880 -0.017946 -0.003905 -0.000003 0.001486 0.004245 4C 1dyz -0.002621 -0.002622 0.008389 -0.005585 -0.002976 -0.000180 4C 1dx2y2 -0.005937 0.000769 0.005085 -0.004349 0.005895 -0.003333 4C 1dxy -0.009718 -0.009915 0.003733 -0.004869 0.005815 -0.001954 4C 2dz2 0.026520 -0.052054 0.103212 -0.116745 -0.128392 0.097043 4C 2dxz -0.012900 0.038047 -0.023286 -0.000509 -0.000532 -0.021243 4C 2dyz -0.034605 -0.026106 0.139183 -0.168869 -0.121629 0.045113 4C 2dx2y2 0.013346 -0.005751 0.043557 0.092374 0.037002 -0.001472 4C 2dxy -0.039920 0.021468 0.035586 -0.025595 0.008051 0.001641 4C 1f0 -0.003723 0.000305 -0.004048 0.003712 0.001439 0.001412 4C 1f+1 0.006866 -0.000566 -0.010898 0.001764 0.000830 -0.002315 4C 1f-1 0.003499 -0.000849 -0.010005 0.012924 0.008961 -0.002956 4C 1f+2 0.006422 -0.002525 0.012340 -0.003803 -0.004586 0.004041 4C 1f-2 0.003512 0.002813 -0.002138 0.007886 0.005909 -0.001234 4C 1f+3 0.007036 -0.001041 -0.001241 -0.001215 -0.000506 0.001013 4C 1f-3 0.007845 -0.004394 -0.004568 -0.001522 -0.002561 0.001984 5C 1s -0.001958 -0.006081 0.031885 0.006408 -0.017815 -0.006829 5C 2s -0.003989 -0.013888 0.072123 0.013642 -0.039492 -0.015390 5C 3s -0.017171 0.058060 -0.220290 0.009122 0.134271 0.091135 5C 4s 0.191739 -0.127963 0.072390 -0.447130 -0.093953 -0.317363 5C 5s 0.548472 -0.074863 1.309575 -0.776129 -1.474239 -1.539179 5C 1pz -0.034465 0.027100 0.010861 -0.059679 -0.035587 -0.113910 5C 1px 0.081896 -0.054773 0.016858 -0.029030 -0.050262 -0.033528 5C 1py -0.008641 0.024442 -0.075047 -0.035733 0.089268 0.051149 5C 2pz -0.092198 0.113156 -0.142113 -0.268899 0.052091 -0.235810 5C 2px 0.129150 -0.069601 -0.114520 -0.200728 0.124715 0.059710 5C 2py -0.061554 0.027819 -0.032676 -0.056025 0.048913 -0.053571 5C 3pz -0.672155 -0.748847 -0.412997 0.188650 0.358861 0.421604 5C 3px 1.264098 2.124671 0.040445 0.039889 -0.279642 -0.239830 5C 3py 1.041512 0.132153 1.109091 1.160469 -0.748255 0.634426 5C 1dz2 0.003159 0.002792 -0.006640 -0.001283 0.000713 -0.000281 5C 1dxz -0.010564 0.000743 -0.003899 -0.000213 0.001636 -0.003480 5C 1dyz -0.006311 0.000273 -0.010761 0.006406 0.005393 0.004661 5C 1dx2y2 -0.007571 -0.001461 0.003824 0.000668 0.003656 0.000468 5C 1dxy 0.011308 0.003703 -0.001678 0.000162 -0.000106 0.003237 5C 2dz2 0.003956 0.018448 -0.034411 0.015777 -0.010403 -0.026072 5C 2dxz -0.000694 -0.005621 0.034698 0.002245 -0.038905 0.006951 5C 2dyz -0.022138 0.038271 -0.193697 -0.028817 0.189276 0.130300 5C 2dx2y2 -0.029677 0.023835 -0.078725 -0.126172 0.113193 0.009603 5C 2dxy -0.017016 0.046756 -0.069545 -0.027937 0.055850 0.008295 5C 1f0 -0.001397 -0.005246 0.003261 0.003820 -0.003423 -0.001478 5C 1f+1 -0.000051 0.004222 -0.003855 0.006062 0.000369 0.004502 5C 1f-1 0.002265 -0.001547 0.005834 0.004939 -0.004348 0.002592 5C 1f+2 0.002868 0.003572 0.008185 -0.000633 -0.006862 -0.006397 5C 1f-2 0.002647 -0.002575 0.014979 0.003491 -0.014088 -0.009442 5C 1f+3 0.001023 0.007732 -0.009265 0.003845 0.005480 0.004810 5C 1f-3 0.004672 0.002405 0.004046 -0.004992 -0.003101 -0.003731 6C 1s 0.003371 -0.001052 0.033220 0.007252 0.012923 -0.024091 6C 2s 0.007660 -0.002459 0.075074 0.015519 0.028790 -0.052507 6C 3s -0.024331 0.009329 -0.229743 0.000852 -0.120499 0.127889 6C 4s 0.024413 0.003168 0.078079 -0.428974 0.223448 0.226342 6C 5s -0.468233 -0.652022 1.360486 -0.681736 1.325572 -2.836865 6C 1pz 0.010226 -0.033357 -0.008476 0.058830 -0.035108 0.134849 6C 1px -0.019488 0.089718 -0.020263 0.026062 -0.052911 0.077907 6C 1py 0.004671 -0.002802 0.080222 0.042007 0.092326 -0.082564 6C 2pz 0.025313 -0.078753 0.161435 0.274982 0.026041 0.183611 6C 2px -0.032297 0.136528 0.115121 0.213837 0.117175 -0.064869 6C 2py -0.044384 0.015805 0.042568 0.066980 0.076305 0.170065 6C 3pz -1.059128 -0.312895 0.324809 -0.161071 0.237758 -0.341575 6C 3px 2.407398 0.407062 0.113306 -0.093490 -0.227680 0.141066 6C 3py 1.035105 0.372499 -1.133210 -1.249900 -0.577870 -1.120873 6C 1dz2 -0.002149 -0.004423 -0.006971 -0.001418 0.000045 -0.006305 6C 1dxz 0.004797 0.006601 -0.004000 -0.000586 -0.001658 -0.007903 6C 1dyz 0.003626 0.004232 -0.010959 0.005958 -0.004951 0.005450 6C 1dx2y2 0.002688 0.009512 0.004192 0.000403 -0.005198 0.007010 6C 1dxy -0.008089 -0.007727 -0.002058 0.000470 0.000258 0.004824 6C 2dz2 -0.000765 -0.023483 -0.040293 0.015015 0.011040 -0.031420 6C 2dxz 0.007817 -0.013093 0.033698 0.003131 0.038284 -0.032113 6C 2dyz -0.006337 0.017508 -0.203342 -0.041340 -0.174714 0.208800 6C 2dx2y2 0.009995 0.018697 -0.086957 -0.136180 -0.109415 0.072570 6C 2dxy -0.023049 0.019125 -0.076737 -0.031289 -0.047600 0.060095 6C 1f0 -0.005206 0.001217 -0.003671 -0.003825 -0.002615 0.006251 6C 1f+1 0.003288 0.000228 0.004110 -0.006132 0.000179 -0.002128 6C 1f-1 0.001231 0.000544 -0.006413 -0.005352 -0.003729 -0.000633 6C 1f+2 0.005057 0.001054 -0.007985 0.000140 -0.006059 0.008565 6C 1f-2 0.001226 -0.000090 -0.015785 -0.004584 -0.013303 0.010744 6C 1f+3 0.006080 0.000751 0.010069 -0.003609 0.005238 -0.004703 6C 1f-3 0.004914 0.001063 -0.004080 0.004636 -0.002961 0.000064 7C 1s 0.002677 0.008616 0.022022 -0.032550 0.022178 0.000002 7C 2s 0.006362 0.019021 0.049867 -0.072757 0.048122 -0.000089 7C 3s -0.032963 -0.022553 -0.189558 0.149295 -0.084465 -0.091693 7C 4s 0.119746 -0.222293 0.364553 0.537657 -0.450210 0.610982 7C 5s -0.495912 -0.078956 1.147481 -1.462254 2.121727 -0.424393 7C 1pz -0.045312 0.048134 -0.088842 0.015545 -0.077570 -0.186439 7C 1px 0.120635 -0.082808 -0.057080 -0.035914 -0.009549 -0.047981 7C 1py 0.027026 -0.010772 -0.020592 0.061608 -0.073358 -0.038067 7C 2pz -0.089711 0.155047 -0.105491 -0.251299 0.038141 -0.248647 7C 2px 0.299708 -0.199391 -0.033638 -0.184815 0.175217 -0.008067 7C 2py 0.030999 -0.018441 0.097427 0.070330 0.024412 0.203635 7C 3pz -0.888004 -1.010631 -0.189229 -1.142875 0.559528 -1.114304 7C 3px 1.571899 3.178797 0.523271 0.254554 -0.572324 0.087162 7C 3py 0.308703 0.729382 -0.493334 -1.566411 0.331529 -1.813778 7C 1dz2 -0.010146 -0.001515 0.005848 0.003657 0.004912 0.006816 7C 1dxz 0.014568 0.001761 -0.002600 0.000192 0.002682 0.010546 7C 1dyz 0.002493 0.001694 0.008476 -0.005379 0.003188 0.002329 7C 1dx2y2 0.004822 0.001738 0.004013 -0.005216 -0.006279 -0.007887 7C 1dxy 0.014022 0.004056 0.003688 -0.005416 -0.004149 -0.002903 7C 2dz2 0.015834 -0.020996 0.109936 -0.103816 0.150039 0.192343 7C 2dxz -0.034959 0.025535 -0.023602 -0.002403 -0.010727 0.006693 7C 2dyz 0.031390 0.014377 0.145331 -0.159644 0.129444 0.114653 7C 2dx2y2 0.000428 -0.006365 0.038847 0.088804 -0.052158 -0.007249 7C 2dxy -0.003149 0.039510 0.036512 -0.028134 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0.176721 -0.079103 0.386776 2C 1dz2 0.002722 0.000090 -0.000698 0.003719 -0.001677 0.001343 2C 1dxz 0.003227 -0.000835 -0.000844 0.002526 -0.000340 -0.001603 2C 1dyz 0.002396 0.002005 -0.001772 0.008349 0.000680 -0.001260 2C 1dx2y2 0.001710 -0.001132 -0.000922 -0.007812 0.001671 -0.000625 2C 1dxy 0.003385 -0.000555 -0.001341 0.000119 0.003020 0.000056 2C 2dz2 0.148343 0.026652 -0.007470 0.088097 -0.040359 0.018887 2C 2dxz 0.046172 -0.008018 -0.022216 0.019901 0.010189 0.002217 2C 2dyz 0.159525 0.070600 -0.018428 0.158860 0.024976 -0.021490 2C 2dx2y2 0.005837 -0.063823 -0.018265 -0.080144 -0.040026 0.037917 2C 2dxy 0.044515 0.006936 -0.030514 0.009152 0.035137 -0.038194 2C 1f0 0.006232 0.000832 -0.001542 -0.001113 0.002822 0.000105 2C 1f+1 0.010821 0.000217 -0.004344 -0.003001 0.006819 0.000184 2C 1f-1 0.018767 0.006756 -0.002372 0.008299 0.006552 -0.002081 2C 1f+2 -0.020109 0.000659 0.007089 0.008303 -0.012571 -0.003612 2C 1f-2 0.007699 0.001218 -0.001942 0.000803 0.004103 0.000425 2C 1f+3 0.002200 -0.001037 -0.000596 0.000656 -0.000310 0.001893 2C 1f-3 -0.001477 0.000383 0.001081 0.009916 -0.007465 -0.002053 3C 1s -0.001320 -0.016638 -0.005646 -0.006643 -0.028501 -0.016149 3C 2s -0.006486 -0.036208 -0.013141 -0.014368 -0.059304 -0.034517 3C 3s 0.184804 0.066010 0.073730 -0.004629 -0.093008 -0.024910 3C 4s -1.400868 0.237640 -0.285546 0.410000 2.126038 1.214243 3C 5s 7.401088 -4.692575 1.236150 -2.131832-13.744219 -5.105935 3C 1pz 0.066738 0.092457 0.056685 0.019286 0.053469 0.035163 3C 1px 0.086750 0.046368 0.054916 -0.012558 -0.012440 0.018487 3C 1py -0.118401 -0.079973 -0.069056 0.000211 -0.036616 -0.025497 3C 2pz -0.069299 0.115374 0.015536 0.039205 0.163478 -0.068275 3C 2px 0.223113 -0.092996 0.148563 -0.132790 -0.127357 0.168664 3C 2py -0.087332 0.074201 0.023737 0.070020 -0.034925 0.049834 3C 3pz -0.499860 -0.442189 0.139240 -0.372096 -1.209342 -0.166303 3C 3px -1.453030 -0.599293 -0.607081 0.577774 0.343894 -0.070170 3C 3py 1.489709 0.535106 0.321433 -0.595839 0.417044 -0.000847 3C 1dz2 0.001332 -0.001079 -0.001348 0.001023 -0.002313 -0.004108 3C 1dxz -0.001534 -0.004001 -0.002100 0.000773 -0.001742 0.000567 3C 1dyz 0.002462 0.005941 0.004315 0.002634 0.000858 0.003319 3C 1dx2y2 -0.000637 0.003879 0.002497 0.001965 0.003516 0.003914 3C 1dxy 0.000152 0.005644 0.002425 0.001785 0.001794 -0.003056 3C 2dz2 -0.011120 -0.003973 -0.022324 0.040646 -0.003403 -0.042508 3C 2dxz -0.079529 -0.080339 -0.051339 0.011512 0.007147 -0.003412 3C 2dyz 0.163021 0.155302 0.121004 0.015343 0.037340 0.063276 3C 2dx2y2 0.063346 0.048471 0.049904 0.047571 0.035282 0.118801 3C 2dxy 0.081488 0.088125 0.049113 0.012608 0.033176 -0.036289 3C 1f0 0.006229 0.004322 0.004830 0.000739 0.002659 0.003826 3C 1f+1 -0.003602 -0.003855 -0.002342 -0.000862 -0.001347 -0.002952 3C 1f-1 0.006488 0.003737 0.002849 0.001093 -0.000960 0.004337 3C 1f+2 0.012475 0.003488 0.005957 -0.002354 -0.007677 -0.004096 3C 1f-2 0.022170 0.004296 0.006642 -0.003286 -0.017731 -0.009158 3C 1f+3 -0.007687 -0.010227 -0.006415 -0.000630 -0.002437 -0.001349 3C 1f-3 0.000754 -0.001160 0.000064 0.000560 -0.000680 -0.001388 4C 1s -0.002737 -0.002384 -0.013477 0.020032 0.009194 -0.007696 4C 2s -0.006395 -0.005833 -0.027801 0.041023 0.019043 -0.015071 4C 3s 0.127020 0.068360 -0.058236 0.142844 0.044574 -0.066233 4C 4s -0.704400 -0.314167 0.962191 -1.794878 -0.676147 0.809424 4C 5s -0.243518 -2.072010 -2.275260 -3.330583 2.793196 -0.932279 4C 1pz -0.199346 -0.053119 0.057173 -0.230729 0.009543 0.047509 4C 1px -0.067264 -0.019109 -0.012903 -0.007720 0.011318 -0.014160 4C 1py -0.076156 -0.072938 -0.003023 -0.162608 -0.059013 -0.001446 4C 2pz -0.213700 -0.029419 0.167372 -0.323112 0.033562 0.089691 4C 2px -0.076298 -0.007923 -0.051242 -0.097008 0.147438 0.094200 4C 2py 0.108511 -0.170845 -0.001379 -0.370878 -0.160195 0.069153 4C 3pz -0.257483 0.557957 -0.592550 1.933783 -0.750177 0.259422 4C 3px 0.296533 -0.039033 0.106868 -0.038350 0.034394 -0.210821 4C 3py -0.981453 0.709522 -0.114068 1.587072 0.314459 0.180633 4C 1dz2 -0.007276 -0.006798 -0.004213 -0.007628 0.003973 0.000622 4C 1dxz -0.008836 0.000783 0.001281 -0.002109 -0.000074 0.007389 4C 1dyz -0.004403 -0.002284 0.001208 -0.014868 0.002971 0.004390 4C 1dx2y2 0.008066 0.000409 0.003770 0.003823 -0.001301 0.005274 4C 1dxy 0.002849 0.001842 0.004043 -0.003876 -0.000119 0.005365 4C 2dz2 -0.187114 0.015832 0.067255 0.007342 -0.052351 -0.052455 4C 2dxz -0.037762 0.003763 0.000560 -0.057263 0.017325 -0.020828 4C 2dyz -0.151199 -0.106801 0.022857 -0.109225 -0.108589 0.020626 4C 2dx2y2 0.025969 0.059897 -0.028852 0.017609 0.112016 -0.064142 4C 2dxy -0.016916 -0.032156 -0.015915 -0.064730 0.047271 0.100370 4C 1f0 0.001015 0.004781 -0.001053 0.010422 0.003257 -0.000992 4C 1f+1 0.007639 0.004330 -0.006057 0.013080 0.001701 -0.009170 4C 1f-1 0.014220 0.004283 -0.004274 0.010935 0.002744 -0.004246 4C 1f+2 -0.010446 -0.002305 0.006519 -0.012292 -0.000105 -0.000729 4C 1f-2 0.003874 0.002752 -0.001172 0.000095 0.005834 0.003248 4C 1f+3 0.002787 -0.001409 0.000918 -0.000592 -0.001049 0.000680 4C 1f-3 0.001462 0.004139 -0.002740 0.013680 -0.000794 -0.008209 5C 1s 0.024816 -0.014651 -0.012366 -0.014038 0.014020 -0.008113 5C 2s 0.053813 -0.029323 -0.025964 -0.029934 0.030509 -0.016258 5C 3s -0.100966 -0.175919 -0.072381 -0.044072 -0.001950 -0.037505 5C 4s -0.457948 1.809839 1.026049 0.947728 -0.684791 0.600849 5C 5s 2.440628 1.314821 0.443195 -0.188555 4.876094 1.055468 5C 1pz 0.074829 0.161220 0.108690 -0.009352 0.028673 0.023232 5C 1px 0.094325 0.043716 0.098048 -0.012431 -0.024495 0.131950 5C 1py -0.068607 -0.184116 -0.138532 -0.098592 -0.061817 -0.048062 5C 2pz 0.020710 0.276427 0.142326 -0.080907 -0.146687 0.045667 5C 2px 0.017724 0.087380 0.161474 0.034414 0.210267 0.198166 5C 2py 0.157828 -0.289733 -0.117349 -0.318594 -0.068309 -0.065869 5C 3pz -0.134954 -1.272449 0.043656 0.726859 -1.005824 -0.072196 5C 3px -0.196222 -0.057894 0.147966 0.179590 -0.748751 -0.321447 5C 3py -0.756307 1.364562 -0.438650 0.447906 2.345246 -0.065339 5C 1dz2 0.008134 -0.005140 0.004247 -0.003793 -0.004446 0.011300 5C 1dxz 0.006067 0.004700 0.005414 -0.001757 0.005036 -0.000965 5C 1dyz -0.004180 -0.007553 -0.004652 -0.001910 -0.001785 -0.012113 5C 1dx2y2 -0.008849 -0.000312 -0.013364 0.001520 -0.000890 -0.014416 5C 1dxy -0.001892 -0.008973 -0.004059 -0.002552 -0.007719 0.007432 5C 2dz2 0.005418 -0.013441 0.027211 -0.080679 -0.051692 -0.047111 5C 2dxz 0.054534 0.050110 0.097121 0.007190 0.021287 0.041872 5C 2dyz -0.166985 -0.137825 -0.083910 -0.023573 0.078441 -0.007277 5C 2dx2y2 -0.094742 -0.029734 -0.027669 -0.021916 0.119755 -0.051568 5C 2dxy -0.081352 -0.064765 -0.045012 -0.038660 -0.090320 -0.021200 5C 1f0 0.006988 -0.000079 0.002108 -0.003222 0.004776 -0.003924 5C 1f+1 0.000026 -0.012236 -0.002896 -0.003922 -0.004733 -0.000571 5C 1f-1 0.002354 0.003006 0.001448 0.006284 0.004597 0.001564 5C 1f+2 0.005793 0.009771 0.004879 -0.000691 -0.001004 0.001429 5C 1f-2 0.006673 0.016713 0.005256 0.004501 -0.007449 0.002061 5C 1f+3 -0.003660 -0.015525 -0.007408 -0.005625 -0.002702 -0.001280 5C 1f-3 -0.002582 0.012312 0.002811 0.005230 0.003336 0.001276 6C 1s -0.011897 0.013471 -0.016004 -0.009376 0.013545 -0.005484 6C 2s -0.025340 0.026567 -0.034208 -0.019632 0.029475 -0.010248 6C 3s 0.000937 0.195533 -0.042482 -0.059878 -0.001790 -0.065994 6C 4s 0.547898 -1.883873 1.028517 0.802442 -0.651139 0.634086 6C 5s -0.530610 -1.596450 -0.912686 1.058597 4.612705 -0.195588 6C 1pz -0.014201 0.160802 0.017743 -0.109434 -0.003589 -0.007441 6C 1px 0.001597 0.081274 -0.017146 -0.057976 0.033115 -0.110856 6C 1py -0.019025 -0.187017 0.083477 0.142023 0.050897 0.016068 6C 2pz -0.117960 0.270946 0.063419 -0.104197 0.183605 -0.027679 6C 2px -0.029537 0.145776 -0.022238 -0.143967 -0.211084 -0.088955 6C 2py 0.051351 -0.283681 0.290864 0.138622 0.090993 0.054289 6C 3pz 0.161557 -1.277150 -0.930469 0.033774 0.819609 0.395723 6C 3px -0.041728 -0.393338 -0.223889 -0.111847 0.737008 0.502789 6C 3py -0.066080 1.371277 0.054815 0.009351 -2.349613 -0.354618 6C 1dz2 -0.004170 0.003877 -0.001084 0.001819 -0.005394 0.005117 6C 1dxz -0.003850 -0.002837 -0.003770 0.007562 0.003476 -0.008585 6C 1dyz -0.001796 0.009844 -0.002517 -0.003450 -0.001869 -0.009105 6C 1dx2y2 0.003724 0.002158 -0.000336 -0.010956 0.001223 -0.004598 6C 1dxy 0.001799 0.006405 0.000563 -0.006817 -0.006408 0.009743 6C 2dz2 0.014010 0.015633 -0.074250 0.011263 -0.067210 -0.050223 6C 2dxz -0.032774 -0.056376 0.005745 0.090703 0.008983 0.033668 6C 2dyz 0.020366 0.158106 -0.039709 -0.054926 0.083600 -0.046505 6C 2dx2y2 0.059016 0.036020 -0.058412 -0.000763 0.126343 -0.110789 6C 2dxy 0.044746 0.071664 -0.023520 -0.054719 -0.085766 -0.016376 6C 1f0 0.003183 0.000458 0.004178 -0.002702 -0.003733 0.003664 6C 1f+1 0.003716 -0.013418 0.002327 0.003117 0.005281 0.000597 6C 1f-1 0.003213 0.003235 -0.005486 -0.002404 -0.005183 -0.002004 6C 1f+2 -0.000029 0.009910 0.000508 -0.003791 0.001916 -0.003707 6C 1f-2 -0.001651 0.018048 -0.005776 -0.002951 0.007425 -0.007242 6C 1f+3 0.001984 -0.017482 0.004611 0.006875 0.002947 0.002565 6C 1f-3 -0.004121 0.012540 -0.003930 -0.003115 -0.003798 -0.001267 7C 1s 0.003527 0.002217 0.015358 -0.010712 0.016060 -0.014366 7C 2s 0.008341 0.005421 0.031202 -0.022197 0.033330 -0.029505 7C 3s -0.080802 -0.068785 0.141860 -0.039182 0.069643 -0.053656 7C 4s 0.365858 0.314376 -1.580436 0.715754 -1.138980 1.058576 7C 5s 0.282947 2.314803 -3.798841 -1.668975 2.336492 0.600249 7C 1pz -0.090694 -0.067481 0.219552 -0.043775 0.045621 -0.101112 7C 1px -0.013639 -0.023784 0.044370 -0.017208 -0.012130 0.038350 7C 1py -0.044674 -0.086610 0.154545 0.012250 0.087622 -0.016251 7C 2pz -0.072856 -0.038095 0.299808 -0.144521 0.071262 -0.250991 7C 2px -0.049541 0.013182 0.164731 -0.011549 -0.152750 -0.034383 7C 2py -0.010978 -0.173788 0.325584 0.040811 0.213865 -0.027546 7C 3pz 0.500985 0.611245 -2.092510 0.570469 0.345442 -0.086628 7C 3px 0.185518 0.000506 -0.185405 0.111392 -0.081694 0.433703 7C 3py 0.161132 0.758579 -1.567132 0.014809 -0.560522 -0.363499 7C 1dz2 0.001484 0.008061 -0.008689 -0.001596 0.001846 0.005853 7C 1dxz 0.004819 -0.001086 0.002245 -0.001239 -0.001398 0.014852 7C 1dyz 0.003530 0.002464 -0.014159 0.000996 -0.000529 0.009497 7C 1dx2y2 -0.002442 -0.002080 0.003396 0.002459 0.000327 -0.001427 7C 1dxy 0.000737 -0.002623 -0.001738 0.001298 -0.000926 0.006066 7C 2dz2 0.065991 0.000355 -0.005296 0.058790 -0.060758 -0.041069 7C 2dxz 0.037180 -0.003217 -0.060801 0.004784 0.013014 -0.041418 7C 2dyz 0.078209 0.118800 -0.106759 0.003817 -0.115899 -0.052116 7C 2dx2y2 -0.015337 -0.069480 -0.005265 -0.006102 0.113861 0.001845 7C 2dxy 0.017546 0.023882 -0.062882 -0.020515 0.042586 0.096983 7C 1f0 0.002071 0.004908 -0.009273 -0.000390 -0.004865 0.000685 7C 1f+1 0.004734 0.003816 -0.013218 0.004733 -0.004468 0.010539 7C 1f-1 0.008489 0.004722 -0.011469 0.002875 -0.004245 0.001550 7C 1f+2 -0.005338 -0.002796 0.012803 -0.005371 0.003266 -0.002469 7C 1f-2 0.001877 0.003536 -0.000344 0.000625 -0.005723 -0.005592 7C 1f+3 0.002375 -0.001553 -0.000400 -0.000120 0.001604 -0.001141 7C 1f-3 0.003018 0.003155 -0.013474 0.002071 -0.001497 0.008508 8C 1s -0.003710 0.017185 -0.001628 -0.009979 -0.027754 -0.002572 8C 2s -0.006031 0.037598 -0.003992 -0.021998 -0.057610 -0.005736 8C 3s -0.077985 -0.082412 0.014726 0.047164 -0.102261 0.025704 8C 4s 0.809974 -0.170253 0.036891 0.109058 2.182618 0.005456 8C 5s -4.756734 4.611285 0.378688 -1.024258-13.857255 -0.755148 8C 1pz 0.003393 0.099639 -0.011512 -0.057741 -0.045253 -0.024631 8C 1px 0.031008 0.053540 0.007007 -0.045215 0.022863 -0.022784 8C 1py -0.030135 -0.090744 -0.005344 0.068697 0.025739 0.005393 8C 2pz -0.061581 0.088452 0.004493 -0.053797 -0.150631 0.059479 8C 2px 0.076711 -0.026995 0.064159 -0.070718 0.153301 -0.136202 8C 2py -0.064005 0.089074 -0.091035 0.010067 0.028629 -0.125220 8C 3pz -0.335678 -0.513551 0.147218 0.111749 1.224445 0.118586 8C 3px -0.703736 -0.705216 -0.463615 0.400007 -0.523672 0.519275 8C 3py 0.546453 0.673018 0.626799 -0.281441 -0.241058 -0.092340 8C 1dz2 -0.002126 0.001358 0.001171 -0.001016 -0.002160 -0.001276 8C 1dxz -0.000425 0.004130 0.001481 -0.002466 -0.001309 0.000879 8C 1dyz 0.001308 -0.006721 0.002830 0.003591 0.000738 0.002640 8C 1dx2y2 0.001505 -0.004528 0.001886 0.002294 0.003382 0.003907 8C 1dxy 0.000385 -0.005505 0.001104 0.002863 0.001319 -0.000476 8C 2dz2 -0.014917 0.010970 0.034293 -0.012122 0.003876 -0.027856 8C 2dxz 0.000612 0.085052 0.007418 -0.040492 0.018985 -0.011093 8C 2dyz -0.038641 -0.171264 0.015250 0.108956 0.018995 0.059160 8C 2dx2y2 -0.020536 -0.068214 0.054331 0.040660 0.037404 0.114576 8C 2dxy -0.018430 -0.090019 -0.002139 0.059815 0.025153 -0.043743 8C 1f0 0.001686 0.005321 -0.000321 -0.004892 -0.002266 -0.000497 8C 1f+1 -0.001350 -0.004160 0.000784 0.002349 0.001044 0.002682 8C 1f-1 0.001798 0.004512 -0.001935 -0.001882 0.001249 -0.004058 8C 1f+2 0.004401 0.004981 0.000704 -0.003534 0.008622 -0.000749 8C 1f-2 0.010423 0.005771 -0.000007 -0.002820 0.018880 -0.002230 8C 1f+3 -0.000979 -0.010637 0.000262 0.005971 0.001189 0.002298 8C 1f-3 0.001409 -0.000987 -0.000425 -0.000216 0.000428 0.000719 9C 1s 0.000216 -0.011119 0.028528 0.004063 -0.008675 -0.023555 9C 2s -0.001231 -0.024356 0.060113 0.008460 -0.017272 -0.050039 9C 3s 0.099644 0.041326 0.005259 0.028037 -0.091697 -0.069742 9C 4s -0.846715 0.183687 -1.552926 -0.408995 1.220243 1.900535 9C 5s 3.462253 -2.433188 12.778379 1.335553 -5.840573 -8.384388 9C 1pz -0.058647 -0.054133 0.124008 -0.001027 0.010364 -0.034477 9C 1px -0.028761 -0.012316 0.016213 0.002245 0.020988 0.019212 9C 1py -0.053526 -0.053055 0.085322 0.006360 0.008167 -0.018628 9C 2pz 0.004704 0.088591 0.055550 0.007763 -0.135718 -0.088537 9C 2px -0.029581 -0.051700 0.027725 0.021117 0.056839 0.224373 9C 2py -0.038174 -0.134544 0.050900 0.086533 -0.011512 -0.100273 9C 3pz 0.184012 0.967177 -1.329442 -0.237948 0.041972 0.393484 9C 3px 0.746201 0.288255 0.196933 0.085566 -0.282729 -1.265132 9C 3py 0.897517 0.355294 -0.403989 0.121324 0.084398 -0.498944 9C 1dz2 -0.000413 -0.000434 0.004607 -0.001215 -0.000866 0.000429 9C 1dxz -0.002430 0.000947 0.002119 -0.000267 0.000315 -0.003811 9C 1dyz -0.001334 -0.002266 0.008144 -0.001198 0.002231 -0.001023 9C 1dx2y2 0.000609 0.001505 -0.007798 -0.000874 0.000178 0.000731 9C 1dxy -0.002035 0.000272 -0.000505 -0.000366 0.003161 -0.000036 9C 2dz2 -0.071528 -0.036273 0.111508 -0.019370 -0.024592 0.011655 9C 2dxz -0.011711 0.000933 0.014469 -0.014610 0.021039 -0.032808 9C 2dyz -0.079996 -0.084546 0.159449 -0.008760 0.053322 -0.027673 9C 2dx2y2 0.010355 0.064791 -0.067008 -0.028782 -0.046948 0.012586 9C 2dxy -0.025341 -0.005074 -0.008379 -0.012029 0.039650 -0.054804 9C 1f0 0.002508 0.001299 0.000045 0.001499 -0.002328 -0.003544 9C 1f+1 0.005979 0.000412 0.003108 0.002409 -0.005649 -0.005931 9C 1f-1 0.009406 0.007766 -0.008509 0.000973 -0.007409 -0.001031 9C 1f+2 -0.010331 0.000081 -0.006843 -0.004626 0.009718 0.015621 9C 1f-2 0.003548 0.001828 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0.054155 -0.201796 4C 2dxy 0.237925 0.092123 0.208680 -0.050816 0.026147 -0.077022 4C 1f0 -0.004445 0.006498 0.000684 -0.000738 -0.002131 0.008050 4C 1f+1 -0.002680 0.002909 0.000396 -0.009886 -0.009301 0.016654 4C 1f-1 -0.007723 -0.002433 -0.007411 0.005055 0.000761 0.001694 4C 1f+2 -0.006853 -0.006056 -0.008164 0.009400 0.005586 -0.017563 4C 1f-2 0.010269 0.005818 0.010668 -0.004518 -0.002778 -0.000363 4C 1f+3 -0.006317 -0.003678 -0.006499 0.013456 0.003837 -0.002378 4C 1f-3 -0.019279 -0.004684 -0.011982 0.006909 -0.003413 0.016836 5C 1s 0.008764 0.003797 -0.003010 0.015366 0.015366 0.007350 5C 2s 0.019326 0.009110 -0.005334 0.034078 0.033828 0.014745 5C 3s -0.070165 -0.017097 -0.062995 -0.055741 -0.108322 -0.043432 5C 4s 0.015423 -0.093801 0.605862 -0.608812 0.081540 0.127284 5C 5s 2.230051 -0.989900 -0.900517 4.689725 5.334975 1.839301 5C 1pz 0.000242 0.008296 0.054821 0.019582 -0.096384 0.039106 5C 1px -0.136048 0.060584 -0.008091 -0.063646 0.098155 -0.027534 5C 1py -0.029969 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0.069700 0.165309 5C 2dxy -0.216725 -0.040554 -0.155289 -0.272934 0.115158 -0.136965 5C 1f0 0.005552 0.003902 0.005628 0.010806 -0.006376 0.001333 5C 1f+1 -0.014421 0.002538 -0.009312 -0.008394 -0.008648 -0.010631 5C 1f-1 0.010143 -0.000539 -0.000370 0.006418 -0.004224 0.003042 5C 1f+2 -0.001792 0.002751 0.000476 0.000823 -0.001191 -0.001227 5C 1f-2 -0.011186 -0.002370 0.001599 -0.017021 0.014449 -0.005030 5C 1f+3 -0.012065 0.000417 0.000190 -0.009018 -0.006503 -0.012881 5C 1f-3 0.009397 -0.000793 0.007099 0.002836 0.008397 0.010234 6C 1s -0.008318 0.001626 -0.005429 0.012565 -0.016220 -0.020400 6C 2s -0.018745 0.003349 -0.010482 0.028055 -0.035132 -0.044768 6C 3s 0.053869 0.048495 -0.055075 -0.043233 0.071171 0.152884 6C 4s 0.073048 -0.370325 0.641286 -0.583749 0.274668 -0.065172 6C 5s -0.904885 -0.810941 -1.341788 4.079218 -6.245312 -6.766090 6C 1pz 0.020974 -0.009100 -0.060267 -0.026032 -0.077654 0.009726 6C 1px -0.043281 -0.117304 0.005035 0.066240 0.099087 0.014998 6C 1py 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0.024827 0.116187 -0.076205 -0.074066 6C 2dxy 0.161883 0.169990 -0.168013 -0.280093 -0.022031 -0.114593 6C 1f0 0.006543 0.003419 -0.006395 -0.011295 -0.001717 -0.006299 6C 1f+1 -0.006895 -0.013836 0.008334 0.006951 -0.008546 -0.008435 6C 1f-1 0.005971 0.008614 -0.000571 -0.007154 -0.001262 -0.005537 6C 1f+2 0.001147 -0.003748 -0.000152 -0.000845 -0.001462 0.003284 6C 1f-2 -0.009424 -0.006686 -0.000929 0.018091 0.007455 0.018066 6C 1f+3 -0.007958 -0.010135 -0.001001 0.007815 -0.006708 -0.010671 6C 1f-3 0.005412 0.007111 -0.006214 -0.001420 0.006198 0.014457 7C 1s -0.006026 -0.009869 -0.005180 -0.013948 -0.006460 0.018354 7C 2s -0.013111 -0.020948 -0.010552 -0.030029 -0.013825 0.039166 7C 3s 0.020673 0.037506 -0.031034 -0.026632 0.023925 -0.105508 7C 4s 0.118559 0.290312 0.493153 1.116868 0.026502 -0.178379 7C 5s -0.928300 -4.132277 -1.976320 -4.696849 -2.530097 7.522396 7C 1pz 0.028289 -0.013696 -0.041896 0.048672 -0.053582 -0.005874 7C 1px -0.068026 -0.057746 0.009516 -0.068434 0.051071 -0.037234 7C 1py -0.014950 -0.004385 0.038415 -0.012552 0.056328 0.036314 7C 2pz -0.118859 -0.026723 0.074015 -0.124194 -0.024743 -0.199140 7C 2px 0.471964 0.318116 -0.606399 0.305193 -0.104168 0.062503 7C 2py 0.111060 0.164171 -0.060111 -0.041849 0.106605 0.114686 7C 3pz -0.780915 -2.162131 -0.820049 -3.667162 -0.005672 3.818703 7C 3px 1.473051 1.065059 -0.395423 -0.585858 -1.000043 0.781500 7C 3py 0.125131 -0.802364 -1.199324 -1.931666 -1.162431 1.778623 7C 1dz2 0.005956 0.001582 -0.002247 0.007222 -0.002952 -0.000996 7C 1dxz -0.009825 -0.005855 0.006166 -0.010445 0.008749 -0.007786 7C 1dyz -0.001906 0.007070 0.000079 0.005808 -0.001578 -0.010856 7C 1dx2y2 0.000031 -0.004039 0.000921 0.003272 -0.001091 0.012380 7C 1dxy -0.004974 -0.003196 0.003660 -0.005602 0.004775 -0.001081 7C 2dz2 0.096283 0.179646 -0.077923 0.078915 -0.018967 0.058408 7C 2dxz -0.198281 -0.050723 0.274448 -0.252343 0.118928 -0.140923 7C 2dyz 0.035492 -0.041997 0.028968 -0.051905 0.026669 0.060995 7C 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0.008539 0.028189 0Cr 3dz2 0.206315 0.133220 0.121959 -0.243385 0.010068 0.066794 0Cr 3dxz 0.057187 -0.134207 0.024518 0.194279 0.101606 0.006040 0Cr 3dyz 0.133279 0.159052 0.055115 0.008060 0.045209 0.023564 0Cr 3dx2y2 -0.421705 0.280015 0.169080 0.222066 -0.257964 0.130629 0Cr 3dxy 0.264243 0.257184 -0.067276 0.355847 -0.070302 -0.223307 0Cr 4pz 0.113255 -0.057261 0.198078 -0.566889 -0.565217 -0.264885 0Cr 4px -0.321061 0.364250 0.093477 0.139199 -0.269497 0.087560 0Cr 4py -0.712020 -0.125135 0.552751 -0.741317 -0.670321 1.109225 0Cr 4dz2 -0.004941 0.019414 -0.101893 -0.189805 0.198647 -0.034108 0Cr 4dxz -0.182874 0.236780 -0.441617 0.147787 0.292004 0.261365 0Cr 4dyz 0.000226 -0.208482 -0.174539 -0.211020 0.109391 0.173038 0Cr 4dx2y2 -0.036598 -0.085559 0.208150 0.478789 -0.613644 -0.444505 0Cr 4dxy -0.096422 -0.067506 0.335041 0.514561 -0.273941 -0.085061 0Cr 1f0 -0.002512 -0.001348 0.002123 0.002650 -0.000644 -0.001143 0Cr 1f+1 -0.000137 -0.000405 0.000699 0.002384 0.000698 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3pz 1.604832 1.129837 1.993544 -0.488088 -0.027152 1.773892 2C 3px 0.643328 0.057674 -0.239691 -0.178773 0.235669 0.337038 2C 3py 1.632617 0.907122 1.209970 -0.634284 0.062745 -0.705094 2C 1dz2 0.001055 0.001790 0.000092 0.000568 0.000499 -0.000897 2C 1dxz 0.002176 0.001398 0.002454 -0.001113 -0.000210 0.000624 2C 1dyz 0.001288 0.000964 -0.000619 0.000375 0.000202 0.002506 2C 1dx2y2 -0.004034 -0.000171 -0.003865 0.001433 -0.000496 0.002174 2C 1dxy -0.001923 -0.001589 -0.000040 -0.000866 -0.000840 0.000346 2C 2dz2 0.046455 0.052928 0.020627 -0.006399 -0.038396 -0.013626 2C 2dxz 0.007731 0.005137 0.016215 0.052922 0.046508 0.026435 2C 2dyz 0.052190 0.019753 0.042421 -0.001356 -0.013100 0.030504 2C 2dx2y2 -0.029284 0.006824 -0.002438 0.023009 0.028284 0.060607 2C 2dxy 0.033310 0.029511 -0.002487 0.017389 0.089878 0.020877 2C 1f0 -0.003358 -0.003340 -0.002571 0.000263 -0.003781 0.011365 2C 1f+1 -0.003786 -0.003404 -0.004574 -0.001660 -0.001684 0.002560 2C 1f-1 0.004786 0.001373 0.000924 -0.000863 -0.002147 -0.002472 2C 1f+2 0.006283 0.002304 0.006204 0.002974 0.006215 0.001547 2C 1f-2 0.003485 0.000734 0.000325 0.001248 0.002773 0.000355 2C 1f+3 -0.000477 0.000572 0.000483 0.003979 0.002642 0.010220 2C 1f-3 0.002918 0.004722 0.004657 0.001284 0.002302 0.002187 3C 1s -0.007579 -0.019101 -0.000951 -0.001830 0.005146 -0.004947 3C 2s -0.015482 -0.040685 -0.002259 -0.004039 0.011868 -0.009961 3C 3s -0.027350 -0.002826 0.005019 0.008432 -0.001875 -0.019120 3C 4s 0.703760 1.426020 -0.161605 -0.048994 -0.517331 0.446276 3C 5s -7.755081-17.863542 0.121068 -1.662728 3.053022 -5.117765 3C 1pz 0.022269 -0.071856 0.087169 0.079304 0.072419 -0.011508 3C 1px -0.013197 0.018580 -0.016592 0.005558 0.006386 -0.021790 3C 1py 0.038872 -0.061883 0.102656 0.089319 0.069238 0.027231 3C 2pz 0.087945 -0.583121 0.410527 0.334563 0.396714 -0.116481 3C 2px -0.023100 0.095425 -0.014354 0.053880 0.118595 -0.070743 3C 2py 0.222852 -0.182841 0.593067 0.499019 0.360310 0.203336 3C 3pz -0.631838 -1.248255 -1.159110 -1.331934 -0.502337 -0.805566 3C 3px -0.309387 -1.215837 -0.069014 -0.569685 -0.234540 0.275099 3C 3py 0.625148 2.448941 -0.256777 -0.549685 -0.675055 0.866327 3C 1dz2 -0.002979 -0.002743 0.000703 0.000266 -0.000288 -0.000313 3C 1dxz -0.000803 -0.005282 0.002238 0.000459 0.000043 0.000432 3C 1dyz 0.001005 0.002149 0.000381 0.000394 -0.000657 0.000717 3C 1dx2y2 0.000667 0.003530 -0.000113 0.001789 0.000199 0.000184 3C 1dxy -0.002142 0.002449 -0.000695 0.000468 0.000461 -0.000075 3C 2dz2 -0.042592 0.051045 -0.038365 -0.018215 -0.061266 -0.027443 3C 2dxz -0.033382 -0.019628 -0.046827 -0.007434 0.001859 -0.049787 3C 2dyz 0.027944 0.054276 0.027107 0.022661 0.028257 0.015677 3C 2dx2y2 -0.085195 0.039647 -0.040597 -0.004654 0.038556 0.031912 3C 2dxy 0.034660 0.086433 -0.018106 0.032948 -0.097025 0.003674 3C 1f0 0.000308 0.014553 -0.011006 -0.006766 -0.010500 0.001495 3C 1f+1 0.000075 0.000068 -0.002624 -0.002710 -0.002365 -0.000720 3C 1f-1 0.000467 0.002453 0.002691 0.001768 0.001830 0.000725 3C 1f+2 0.001142 -0.004618 0.004984 0.003355 0.006110 -0.000644 3C 1f-2 -0.005442 -0.002995 -0.001586 -0.000068 0.001286 -0.002413 3C 1f+3 -0.001494 0.002501 -0.006043 -0.004790 -0.003048 -0.001264 3C 1f-3 -0.004773 0.003135 -0.008052 -0.008266 -0.003312 -0.000325 4C 1s -0.015811 -0.011357 -0.015866 -0.000841 -0.006579 0.000595 4C 2s -0.033477 -0.026440 -0.035168 -0.003013 -0.015307 0.001925 4C 3s 0.059338 0.089113 0.059817 0.058633 0.033073 0.003346 4C 4s 0.403494 0.144040 0.546905 -0.463391 0.102840 0.075278 4C 5s -7.012756 -4.187684 -6.736828 1.689451 -1.007346 -2.878488 4C 1pz -0.000187 -0.002868 0.011554 0.027854 0.007863 -0.025491 4C 1px -0.050208 -0.021484 -0.020308 -0.047622 0.020793 0.059135 4C 1py -0.003486 0.052783 0.003597 0.035820 0.025809 0.002614 4C 2pz -0.097708 -0.062057 -0.053857 -0.123313 -0.323027 -0.123386 4C 2px 0.117578 -0.021764 -0.102402 0.289485 0.888340 0.034039 4C 2py 0.091297 0.133044 -0.017584 0.112556 0.217087 -0.120637 4C 3pz 3.724213 3.248026 3.538853 -1.181482 0.405474 1.368486 4C 3px 0.684558 0.536330 1.197132 0.349013 0.027860 0.016184 4C 3py 2.209304 1.329365 2.418229 -0.852270 0.079930 0.978918 4C 1dz2 -0.001246 0.002263 0.005046 -0.002512 -0.006255 0.010296 4C 1dxz 0.007596 0.003662 0.004557 0.008685 0.004790 0.002672 4C 1dyz 0.010157 0.004317 0.006484 -0.004115 -0.003956 -0.000912 4C 1dx2y2 -0.009402 -0.001998 -0.001726 -0.002650 0.002543 0.006440 4C 1dxy 0.004893 0.003118 0.000702 0.000846 0.007839 -0.001040 4C 2dz2 -0.076123 -0.070974 -0.032695 -0.063782 -0.144392 0.011589 4C 2dxz 0.139802 -0.004253 -0.060388 0.153365 0.374316 -0.028323 4C 2dyz -0.051725 0.018479 -0.032633 -0.000447 0.100563 -0.122324 4C 2dx2y2 -0.003433 -0.016963 -0.033657 -0.046436 -0.054315 0.029650 4C 2dxy -0.044874 -0.035429 -0.019782 0.135892 0.219993 -0.037246 4C 1f0 0.001981 -0.000354 0.000938 0.002115 -0.000143 0.001065 4C 1f+1 0.011454 0.003870 0.001199 0.004723 0.004562 0.004089 4C 1f-1 0.003847 0.005521 0.000910 -0.002978 -0.008997 0.002323 4C 1f+2 -0.013235 -0.007002 -0.002980 -0.010532 -0.016452 0.002713 4C 1f-2 0.001859 -0.000680 -0.001271 0.005132 0.009954 -0.003948 4C 1f+3 -0.007111 -0.001960 0.002861 -0.003896 -0.014322 -0.001147 4C 1f-3 0.001837 0.001956 0.004065 -0.006112 -0.019076 0.001284 5C 1s 0.014170 0.016470 -0.002345 -0.003364 -0.003264 0.002014 5C 2s 0.031748 0.035192 -0.005770 -0.008504 -0.007473 0.004978 5C 3s -0.133149 0.005498 0.051971 0.047573 0.025809 -0.014538 5C 4s 0.194806 -1.099286 -0.387671 -0.225153 -0.055343 -0.172035 5C 5s 4.572810 8.602901 0.507325 1.315375 -1.087979 2.175980 5C 1pz 0.010946 0.005533 0.008073 -0.026223 -0.042090 0.004115 5C 1px 0.013535 0.043513 0.021181 0.048279 0.053865 0.021330 5C 1py 0.083744 -0.046886 -0.000218 -0.048050 -0.022154 0.018999 5C 2pz 0.328264 -0.008845 -0.031374 -0.005866 -0.294278 0.063821 5C 2px -0.297857 -0.113310 -0.016489 -0.268454 0.726241 -0.057672 5C 2py -0.061579 -0.009024 0.098918 -0.076128 0.157193 -0.002703 5C 3pz -1.695136 -3.550084 -0.825787 -0.435571 0.266283 -1.142739 5C 3px -0.799222 -2.888867 -0.257024 -0.484344 0.213997 -1.499078 5C 3py 1.039578 5.306481 0.697943 1.337362 -0.212980 1.605470 5C 1dz2 0.000828 0.009925 -0.001613 -0.001186 -0.003602 -0.000094 5C 1dxz -0.007606 0.001205 -0.003526 -0.004843 -0.001462 -0.006951 5C 1dyz -0.000542 0.003312 0.007584 0.003106 0.005270 0.003892 5C 1dx2y2 0.003690 0.001220 -0.006718 -0.006986 -0.002159 0.003189 5C 1dxy 0.010057 0.009383 0.000395 0.006513 -0.005893 0.006518 5C 2dz2 0.009212 0.049837 -0.029784 0.027669 -0.124674 0.020297 5C 2dxz -0.138199 -0.004410 0.069853 -0.080798 0.191579 0.127102 5C 2dyz -0.142254 -0.038404 -0.034981 -0.081740 0.112989 -0.103603 5C 2dx2y2 0.008731 -0.043881 -0.138384 -0.159436 0.129688 -0.112477 5C 2dxy 0.181186 -0.007829 -0.033494 0.055859 -0.183846 -0.011275 5C 1f0 -0.007683 0.000396 0.003930 0.000357 0.008761 -0.001613 5C 1f+1 -0.002800 0.001001 0.003788 0.003291 -0.008321 0.004597 5C 1f-1 -0.007146 0.003619 -0.000953 -0.003952 0.005523 -0.000943 5C 1f+2 0.004450 0.003253 0.000225 -0.000061 -0.002292 0.001779 5C 1f-2 0.019513 0.005108 -0.002871 0.010222 -0.017880 -0.000638 5C 1f+3 -0.005644 -0.000964 0.006008 0.010800 -0.007806 0.000997 5C 1f-3 0.010372 -0.000402 -0.005145 0.000181 -0.001554 -0.003732 6C 1s 0.001080 0.007195 0.008522 -0.005955 0.001033 -0.000830 6C 2s 0.004037 0.014758 0.018443 -0.014378 0.002082 -0.001811 6C 3s -0.032520 0.072027 -0.016001 0.071174 0.009826 0.016957 6C 4s 0.047583 -1.156313 -0.340722 -0.290364 -0.122477 0.156040 6C 5s 0.170159 5.266747 3.911589 0.651542 0.584092 -4.505924 6C 1pz 0.053546 -0.023967 -0.003759 0.037974 0.002197 0.021834 6C 1px -0.045001 -0.024253 -0.000930 -0.076835 0.016704 0.035276 6C 1py -0.002281 0.048565 0.041335 0.063397 0.004430 -0.003257 6C 2pz -0.082100 0.058949 0.008773 0.191453 -0.171278 0.090717 6C 2px 0.518626 0.123302 0.019907 -0.259155 0.716778 -0.002791 6C 2py 0.108398 -0.104955 0.075886 -0.041018 0.130067 -0.057460 6C 3pz -0.022520 2.930614 1.231948 0.356983 0.060465 -2.115965 6C 3px 0.645475 1.841287 1.284988 0.303122 0.238796 -1.916012 6C 3py -0.662018 -3.989499 -2.341271 -1.116130 -0.547265 2.895485 6C 1dz2 -0.002358 0.007380 0.007598 -0.002764 0.001361 -0.000978 6C 1dxz -0.006471 0.002447 0.005191 -0.003789 -0.001936 0.006615 6C 1dyz -0.002520 0.007854 -0.003943 0.006809 -0.002399 -0.005614 6C 1dx2y2 -0.012755 -0.004252 0.005837 -0.008340 -0.001779 -0.003695 6C 1dxy 0.005367 0.003329 0.002820 0.000512 0.007817 -0.006733 6C 2dz2 0.119499 0.060059 0.049381 -0.046921 0.109528 0.001349 6C 2dxz -0.101270 0.062181 -0.045506 0.076356 -0.194881 -0.118681 6C 2dyz -0.073058 -0.021036 0.025882 0.010434 -0.128086 0.120945 6C 2dx2y2 -0.127723 -0.136314 0.081180 -0.048608 -0.211815 0.097162 6C 2dxy 0.245863 -0.051250 0.001106 -0.073766 0.164829 0.023268 6C 1f0 0.006828 -0.004687 0.001934 -0.006265 0.005690 -0.002732 6C 1f+1 -0.008085 -0.006018 0.002015 0.001438 -0.008758 0.002013 6C 1f-1 0.006487 -0.002853 -0.003874 -0.000520 0.006327 0.000308 6C 1f+2 -0.002789 -0.002714 -0.001162 0.001434 -0.001294 0.002542 6C 1f-2 -0.015396 0.001758 -0.002709 0.004664 -0.018915 0.001350 6C 1f+3 -0.008589 -0.006225 0.004989 -0.004328 -0.013657 -0.002353 6C 1f-3 0.004089 0.006854 -0.002510 0.002036 -0.000353 -0.001085 7C 1s 0.006324 -0.019013 0.006511 -0.005332 0.005816 0.000936 7C 2s 0.014314 -0.043114 0.013494 -0.013218 0.013068 0.002011 7C 3s -0.147990 0.092731 0.003928 0.054448 -0.001221 -0.001708 7C 4s 0.926711 0.554541 -0.408917 -0.193611 -0.334973 -0.100672 7C 5s 1.461659 -7.607389 3.643089 1.301193 0.890959 0.870598 7C 1pz 0.029270 -0.013936 0.001918 -0.034541 0.010102 -0.004701 7C 1px 0.019112 0.039450 -0.004727 0.019380 0.050488 0.059264 7C 1py 0.073910 -0.025587 -0.031094 -0.046597 0.002957 0.018079 7C 2pz -0.295670 0.045897 -0.009212 0.260013 -0.128725 -0.048872 7C 2px -0.028961 0.033312 -0.102012 -0.804966 0.496822 0.012189 7C 2py -0.066097 -0.083812 -0.095703 -0.241713 0.102883 -0.077450 7C 3pz -0.688632 -4.649008 1.509681 1.086219 0.507659 0.223290 7C 3px 0.224460 -1.275980 0.622730 -0.218655 -0.324285 -0.113171 7C 3py -0.993593 -2.773142 1.435071 0.806507 0.303921 0.273973 7C 1dz2 -0.005226 0.003062 -0.003220 -0.006443 0.003058 -0.009508 7C 1dxz -0.006791 0.005962 -0.000771 0.009375 0.001275 -0.001524 7C 1dyz 0.001095 0.006341 -0.003989 -0.006326 0.000413 0.002488 7C 1dx2y2 0.010029 -0.001274 0.000570 0.000640 -0.001749 -0.005509 7C 1dxy 0.007715 0.005643 0.001698 0.006046 -0.004073 0.001665 7C 2dz2 -0.078567 -0.080510 -0.020278 -0.136990 0.062931 -0.007230 7C 2dxz -0.075670 -0.026661 0.050594 0.352899 -0.192580 0.055144 7C 2dyz 0.048562 0.008951 0.050107 0.072092 -0.071987 0.093384 7C 2dx2y2 0.212045 -0.027681 0.010319 -0.056870 0.004219 -0.043060 7C 2dxy 0.054713 -0.014803 0.002906 0.252272 -0.078832 0.033992 7C 1f0 0.007306 0.000170 0.001478 -0.000792 -0.001050 -0.000912 7C 1f+1 0.014717 -0.002774 -0.000819 -0.004944 0.000716 0.001022 7C 1f-1 0.000210 -0.003637 -0.001537 0.008717 -0.004878 0.002060 7C 1f+2 -0.014287 0.006337 0.001348 0.016720 -0.005776 0.005695 7C 1f-2 -0.000204 -0.000043 -0.000919 -0.010331 0.004431 -0.004335 7C 1f+3 -0.000531 0.000349 0.003818 0.011906 -0.008650 -0.000266 7C 1f-3 0.016063 -0.001706 0.003166 0.018597 -0.010551 -0.000552 8C 1s -0.005024 -0.012071 -0.008968 0.001174 -0.003993 0.008065 8C 2s -0.011499 -0.026088 -0.019125 0.002855 -0.009354 0.016962 8C 3s -0.013352 0.011812 0.001568 0.006514 0.006546 0.010765 8C 4s 0.480860 0.718553 0.814314 -0.341128 0.293629 -0.624842 8C 5s -3.345492-10.887088 -9.171745 0.161084 -1.760438 8.967802 8C 1pz -0.047369 0.015979 0.115891 -0.110077 0.001960 -0.024615 8C 1px 0.008111 -0.003275 -0.023116 -0.008559 0.005057 -0.022136 8C 1py -0.057715 0.006817 0.127604 -0.113599 -0.008311 0.019116 8C 2pz -0.261166 0.251703 0.686160 -0.521299 0.069894 -0.216798 8C 2px 0.008215 -0.027589 -0.052718 -0.115112 0.070805 -0.092090 8C 2py -0.331654 -0.107956 0.632790 -0.631707 -0.051432 0.192799 8C 3pz 0.521583 1.243562 -0.356603 1.428329 0.350974 -1.064217 8C 3px -0.163885 0.785969 0.593557 0.652205 -0.046935 -0.169081 8C 3py 0.668174 -1.638155 -1.589481 0.757856 0.078763 1.403879 8C 1dz2 -0.002208 -0.000938 -0.001586 -0.000176 0.000767 0.000559 8C 1dxz 0.001433 -0.002301 -0.004589 0.000211 0.000949 0.000433 8C 1dyz 0.001027 0.002271 0.001062 0.000131 0.000407 -0.001751 8C 1dx2y2 0.001600 0.001646 0.001953 0.001548 0.000552 -0.001589 8C 1dxy -0.001236 0.001390 0.002306 0.000823 -0.000401 -0.000999 8C 2dz2 0.016316 0.025968 0.072827 -0.052973 0.035721 0.000601 8C 2dxz -0.004959 -0.044846 0.025544 -0.007139 -0.009673 0.050666 8C 2dyz -0.002815 0.046963 0.007111 0.041996 -0.017449 -0.039455 8C 2dx2y2 -0.027235 -0.000664 0.055436 0.016176 -0.029405 -0.035172 8C 2dxy 0.030493 0.061393 0.059456 -0.032545 0.089382 -0.009803 8C 1f0 0.002488 -0.005275 -0.017062 0.011860 -0.002616 0.003539 8C 1f+1 0.000082 0.000939 -0.002251 0.003689 0.000044 -0.000593 8C 1f-1 0.002217 -0.002604 0.000520 -0.002238 -0.000143 0.001578 8C 1f+2 0.000467 0.000845 0.006913 -0.006617 0.002806 -0.001222 8C 1f-2 0.007121 0.000999 -0.000695 -0.000488 0.000912 -0.002663 8C 1f+3 0.003549 0.001438 -0.006479 0.006031 0.000847 -0.001221 8C 1f-3 0.004684 0.000716 -0.009024 0.008541 0.003002 0.000343 9C 1s -0.001947 0.018481 -0.006392 0.003581 -0.000671 -0.003454 9C 2s -0.003275 0.038646 -0.012510 0.009128 -0.001138 -0.007115 9C 3s -0.026204 0.046501 -0.031425 0.008509 -0.020474 -0.008966 9C 4s 0.429289 -1.467568 0.534805 -0.493088 0.160999 0.460023 9C 5s -1.694420 16.444261 -5.980634 -0.108843 -1.557981 -2.185952 9C 1pz -0.022383 -0.040658 0.007962 0.008244 0.005399 -0.063922 9C 1px -0.000607 -0.000320 -0.001756 0.028260 0.014135 -0.050780 9C 1py 0.048066 0.016574 -0.001817 -0.018991 -0.007296 0.116549 9C 2pz -0.276996 -0.339342 0.063250 0.115115 -0.047944 -0.447515 9C 2px -0.002856 0.054687 -0.057719 0.125505 0.149562 -0.320894 9C 2py 0.289040 0.079386 -0.033569 -0.122416 -0.082342 0.746364 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2s 0.014401 -0.007497 -0.004957 -0.007494 0.026445 0.005594 2C 3s -0.013944 0.007362 -0.000270 0.018829 0.003289 -0.009770 2C 4s -0.242605 0.047051 0.327727 0.217687 -1.045488 -0.245556 2C 5s 4.796015 -7.921345-10.092874 2.329971 10.009437 0.725860 2C 1pz 0.088123 -0.077949 0.062239 0.039469 0.015785 -0.041229 2C 1px 0.060997 -0.018792 0.075675 0.038378 0.005476 -0.032495 2C 1py -0.037061 0.076217 -0.112870 -0.033948 0.078684 0.039484 2C 2pz 0.722908 -0.574403 0.413600 0.171841 0.101126 -0.284300 2C 2px 0.305968 -0.091245 0.428428 0.171980 0.075866 -0.168914 2C 2py -0.223782 0.439284 -0.748001 -0.294389 0.532905 0.299506 2C 3pz 0.837263 -0.618114 -2.489888 0.322144 1.897610 0.135896 2C 3px -0.813727 -0.298613 -1.261305 0.026426 -0.254094 0.655146 2C 3py 0.835721 -2.034243 -0.106350 0.851163 0.182048 -0.685906 2C 1dz2 0.000740 -0.002030 -0.001540 -0.000119 0.002032 -0.000284 2C 1dxz -0.002051 -0.002573 -0.003413 -0.001109 0.001579 -0.001487 2C 1dyz 0.000479 -0.001015 -0.004110 -0.000961 0.000507 0.001566 2C 1dx2y2 -0.001513 0.004048 -0.001359 -0.001875 0.001628 -0.001003 2C 1dxy 0.000121 -0.000924 0.000237 -0.000636 -0.002111 -0.000824 2C 2dz2 -0.005928 -0.040249 -0.047523 -0.049114 0.091067 -0.041797 2C 2dxz 0.040988 0.015490 0.010415 -0.041794 0.010915 -0.029040 2C 2dyz 0.028608 -0.022906 -0.030051 -0.005526 -0.017981 0.038411 2C 2dx2y2 -0.114492 0.019859 -0.078595 -0.009865 -0.016704 0.038421 2C 2dxy -0.003127 -0.029229 -0.050481 -0.021154 -0.047209 0.034778 2C 1f0 -0.008913 0.008726 -0.010989 -0.003127 0.000722 0.002796 2C 1f+1 -0.003741 0.005212 -0.004096 -0.000830 -0.003775 0.001347 2C 1f-1 0.003304 -0.004735 -0.000028 0.000719 -0.002360 0.001612 2C 1f+2 0.002792 0.000752 0.002136 -0.002036 0.005911 0.002823 2C 1f-2 0.001164 -0.001710 -0.001349 -0.000871 -0.003393 -0.001015 2C 1f+3 -0.004398 0.005110 -0.009594 -0.004341 0.002953 0.002196 2C 1f-3 0.000280 -0.000851 -0.001946 -0.002827 0.004372 0.000721 3C 1s -0.006793 -0.006855 0.000893 -0.006413 0.006002 0.002271 3C 2s -0.016252 -0.013551 0.002560 -0.013999 0.013337 0.006920 3C 3s 0.024457 0.003299 0.005697 -0.014098 -0.000132 -0.029838 3C 4s 0.482719 0.502799 -0.221162 0.435438 -0.445204 -0.064998 3C 5s -1.606433-14.379415 -3.006890 -6.629420 4.380507 -2.785689 3C 1pz -0.059752 -0.047184 -0.006503 -0.029993 0.027098 -0.025039 3C 1px -0.013474 0.005235 -0.014693 -0.068286 0.034341 -0.008643 3C 1py -0.027819 0.008776 -0.005627 0.014937 -0.015171 -0.006651 3C 2pz -0.424662 -0.317590 -0.026269 -0.168050 0.256047 -0.092536 3C 2px -0.054469 0.048483 -0.126397 -0.421305 0.223481 -0.015609 3C 2py -0.029858 0.144903 -0.009643 0.105491 -0.152448 -0.065102 3C 3pz -0.000196 -1.306204 -0.374815 -0.915108 0.661621 -0.293844 3C 3px 0.741635 -1.402822 -0.519837 0.189081 -0.457441 0.062864 3C 3py 0.411417 2.142680 0.599628 1.180347 -0.759074 1.146967 3C 1dz2 0.002229 -0.001720 -0.000045 -0.000494 0.000057 -0.000038 3C 1dxz 0.001166 -0.005262 -0.001253 0.000753 -0.000692 -0.002414 3C 1dyz 0.000222 0.002110 0.001746 0.001545 -0.001211 0.000365 3C 1dx2y2 0.000811 0.001749 0.001132 0.000681 -0.000778 -0.002181 3C 1dxy 0.000610 0.003000 0.001557 -0.000961 -0.000437 0.000313 3C 2dz2 0.076009 0.002720 -0.010552 -0.017035 0.065853 -0.057488 3C 2dxz -0.016238 0.003536 0.030592 0.003173 -0.010450 -0.033304 3C 2dyz -0.020305 0.066401 0.041908 0.013259 -0.001628 -0.009294 3C 2dx2y2 0.082842 -0.017089 0.039942 0.070796 -0.060877 0.015429 3C 2dxy 0.027965 0.050292 -0.043281 -0.031629 -0.075114 -0.011842 3C 1f0 0.005636 0.008128 -0.000258 0.001942 -0.006012 -0.000944 3C 1f+1 0.000654 0.000889 -0.000020 0.000361 0.002029 0.001318 3C 1f-1 0.002327 -0.000879 0.000285 -0.000475 0.000988 -0.000309 3C 1f+2 -0.004442 0.003208 0.001665 -0.003133 0.001340 -0.000010 3C 1f-2 -0.001980 0.000221 0.002470 -0.004378 0.002860 0.002639 3C 1f+3 0.001088 0.000242 0.000103 -0.000682 -0.001184 -0.001181 3C 1f-3 0.002889 0.001468 0.002692 0.003374 -0.002602 0.000418 4C 1s 0.005976 -0.004712 -0.001298 -0.003891 -0.000760 -0.002722 4C 2s 0.012091 -0.011670 -0.003827 -0.010123 -0.003979 -0.005816 4C 3s 0.052125 -0.020351 -0.026277 0.085815 0.180129 0.045826 4C 4s -0.567210 0.280310 -0.051470 -0.241242 -1.120253 -0.288033 4C 5s -1.950141 6.060600 6.082450 -1.888859 -4.480280 -1.111922 4C 1pz -0.003794 0.067915 0.045917 0.036128 0.044697 -0.000963 4C 1px -0.004222 0.038786 -0.042976 -0.027114 -0.017948 0.010270 4C 1py 0.024011 0.010102 0.051943 -0.010351 0.020304 0.014684 4C 2pz -0.180526 0.195800 0.180832 -0.048640 -0.334551 -0.059823 4C 2px 0.276140 0.041112 0.037729 -0.368550 -0.065294 0.039021 4C 2py 0.027955 0.008952 0.174569 -0.132740 -0.191085 -0.066030 4C 3pz 2.136832 -3.233948 -3.795054 1.343101 2.805149 -0.797312 4C 3px 0.729507 -0.836667 -0.355050 -0.145735 1.394988 -0.486998 4C 3py 1.614950 -1.719906 -2.532485 1.246233 1.944604 -0.483946 4C 1dz2 0.003819 0.001155 -0.009709 0.003334 0.007885 0.003442 4C 1dxz 0.010391 -0.001769 -0.003184 -0.001580 0.010083 0.001967 4C 1dyz 0.008548 -0.008230 -0.001837 0.001741 0.001897 -0.005080 4C 1dx2y2 -0.013166 0.003557 -0.004546 -0.002545 -0.010064 0.006323 4C 1dxy 0.000294 -0.004779 -0.002047 -0.002369 -0.002396 0.001621 4C 2dz2 -0.246620 0.070018 -0.023226 0.017497 -0.111013 0.113838 4C 2dxz 0.005192 -0.000771 0.025900 -0.053010 -0.042617 0.029906 4C 2dyz -0.207991 0.019027 0.067084 0.043743 -0.208329 -0.053234 4C 2dx2y2 0.140179 0.074309 0.078090 -0.047530 -0.085720 -0.160828 4C 2dxy 0.055033 0.074058 0.062974 -0.124724 -0.041748 0.079084 4C 1f0 0.002149 -0.002576 -0.002535 0.001171 0.005219 0.006954 4C 1f+1 0.000381 -0.007374 -0.009939 0.006251 0.013665 0.005724 4C 1f-1 -0.002569 -0.000564 -0.006536 0.001015 0.001406 -0.000254 4C 1f+2 -0.008476 0.011148 0.004089 -0.000704 -0.011300 -0.005611 4C 1f-2 0.004786 -0.000460 0.004039 -0.007640 -0.000542 0.000888 4C 1f+3 -0.003763 -0.000245 0.003263 0.005897 -0.000899 0.002498 4C 1f-3 -0.004334 -0.009233 -0.007421 0.007808 0.011530 0.004787 5C 1s -0.002525 -0.000164 -0.008365 0.000971 0.003032 -0.001138 5C 2s -0.005231 -0.001130 -0.019716 0.004551 0.006011 -0.002800 5C 3s -0.005003 -0.068577 0.011368 -0.155253 0.060025 0.076153 5C 4s 0.188338 0.201129 0.243863 0.831586 -0.540359 -0.721748 5C 5s -0.071098 9.145166 2.854500 3.177351 -1.898393 0.769673 5C 1pz -0.020574 0.063031 0.024151 -0.033653 -0.005907 0.017394 5C 1px 0.027639 0.018720 0.008575 0.010826 -0.042882 -0.005775 5C 1py 0.013528 -0.030702 -0.053880 0.020390 -0.033221 -0.020197 5C 2pz -0.151794 0.260499 -0.020848 0.199971 -0.051661 -0.011566 5C 2px 0.243651 0.013942 0.339469 0.088910 -0.065831 0.016493 5C 2py 0.031630 -0.228586 -0.088949 -0.226142 0.110244 0.074752 5C 3pz 0.348256 -3.565191 -0.912838 -1.572283 1.160485 -1.519036 5C 3px -0.636872 -2.533420 -0.341465 -1.550137 1.490630 -1.089799 5C 3py 0.339228 4.574165 1.419826 2.523757 -1.002905 1.659381 5C 1dz2 -0.002535 0.000908 0.000364 -0.005329 0.003498 0.003925 5C 1dxz -0.001768 -0.005430 0.000394 -0.009019 0.005326 0.001064 5C 1dyz 0.000783 0.007439 0.005010 0.001686 -0.001322 0.004274 5C 1dx2y2 0.006657 0.003604 0.001158 0.007768 -0.009369 0.003320 5C 1dxy 0.000330 0.009971 -0.000744 0.006515 -0.008270 0.000911 5C 2dz2 -0.003282 0.016616 -0.058772 0.021627 0.038870 0.124969 5C 2dxz 0.048324 0.012919 0.066381 0.046232 -0.071478 0.019801 5C 2dyz -0.045222 -0.152877 -0.018948 -0.191849 0.163346 0.032021 5C 2dx2y2 -0.090451 0.059748 0.115994 -0.000022 0.120835 -0.069506 5C 2dxy -0.176688 -0.042721 -0.130657 -0.058030 0.061260 -0.157081 5C 1f0 0.003460 -0.004646 0.001884 -0.005854 0.001481 0.007507 5C 1f+1 -0.002866 -0.009602 -0.007738 -0.009554 0.000323 0.003762 5C 1f-1 0.004820 -0.001508 0.003110 -0.002315 -0.001976 -0.001060 5C 1f+2 -0.000988 0.003513 -0.001183 0.003199 0.001577 -0.002700 5C 1f-2 -0.004844 0.009166 -0.003610 0.007018 -0.005542 -0.007750 5C 1f+3 -0.000029 -0.010281 -0.008811 -0.008393 0.003716 0.009492 5C 1f-3 -0.001165 0.010381 0.006379 0.005076 -0.005348 -0.005250 6C 1s 0.003199 0.000811 -0.007582 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0.045672 -0.068224 -0.179039 0.040059 0.099107 6C 2dx2y2 0.029788 0.175838 -0.103160 -0.151656 0.084498 0.071395 6C 2dxy 0.018166 -0.090390 0.145011 -0.026335 -0.019749 -0.014131 6C 1f0 -0.007220 -0.000877 0.010172 0.004495 -0.000451 -0.002426 6C 1f+1 -0.007862 0.014509 -0.004420 -0.005446 0.004072 0.003513 6C 1f-1 -0.002264 -0.004511 0.005590 0.003713 0.000796 -0.000189 6C 1f+2 0.001580 -0.002212 -0.002247 0.002376 0.000808 0.003644 6C 1f-2 0.011331 0.000611 -0.015837 -0.004930 0.000472 0.008900 6C 1f+3 -0.008460 0.017510 -0.008268 -0.004252 0.004380 -0.002885 6C 1f-3 0.007814 -0.010669 0.001565 0.003676 -0.003511 -0.000219 7C 1s -0.002288 0.000647 -0.002275 -0.001946 0.002117 0.000466 7C 2s -0.008529 0.001740 -0.005861 -0.003648 0.004699 0.001236 7C 3s 0.220519 -0.023118 0.048539 -0.048898 0.037024 0.032944 7C 4s -1.404808 0.086662 -0.112439 0.486077 -0.152463 -0.152591 7C 5s -2.265989 0.822061 -2.189156 -0.058959 -2.238047 -2.083123 7C 1pz -0.084481 0.027500 0.037368 -0.048599 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0.190086 0.269412 0.078212 2C 3pz 0.639000 -2.298513 1.086061 1.811306 -0.088813 0.639553 2C 3px -1.607290 -0.318545 -0.507957 -0.656740 0.632268 -0.078067 2C 3py -1.221402 -1.313401 0.349936 0.570989 0.326331 0.035088 2C 1dz2 0.003237 -0.001043 0.005734 0.002016 0.002682 0.000236 2C 1dxz -0.003547 -0.000638 -0.003249 -0.001833 0.005039 0.001834 2C 1dyz -0.001389 -0.001543 0.002200 0.000349 -0.000725 -0.001021 2C 1dx2y2 0.004572 0.002238 0.003361 -0.004228 0.006753 0.002556 2C 1dxy -0.003872 0.000232 -0.004525 -0.000940 0.000448 0.000135 2C 2dz2 0.053264 -0.032353 0.087036 0.037962 0.045652 -0.031852 2C 2dxz -0.031957 0.068538 -0.090825 0.001424 0.139212 0.068184 2C 2dyz -0.045664 -0.036388 -0.036129 0.028681 -0.009874 -0.005024 2C 2dx2y2 -0.017970 0.000280 0.043257 0.001029 0.214372 0.043490 2C 2dxy -0.193451 -0.053347 -0.073608 -0.096770 -0.045014 0.036346 2C 1f0 0.006800 0.000808 0.002732 0.006944 0.005934 0.001601 2C 1f+1 0.006555 -0.002553 0.006990 0.002874 -0.000188 0.001077 2C 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-0.006052 3C 1f-1 0.001567 -0.000150 0.003175 -0.004681 0.000559 -0.003550 3C 1f+2 0.005242 -0.001874 0.002604 0.004116 -0.003037 -0.006152 3C 1f-2 0.000796 0.001022 0.000069 0.002176 0.002113 -0.004331 3C 1f+3 0.004183 0.001306 0.001067 0.004504 0.005746 0.004859 3C 1f-3 -0.006614 -0.002474 -0.004360 0.000246 0.003758 0.007454 4C 1s 0.007216 0.002641 0.006174 0.001381 0.001919 0.000892 4C 2s 0.017653 0.004132 0.015916 0.004158 0.003201 0.001329 4C 3s -0.112904 0.125000 -0.158768 -0.122441 0.094149 -0.009728 4C 4s 0.411225 -1.579189 1.043537 1.183011 -0.624134 0.172022 4C 5s 2.083812 6.200708 0.188263 -3.132529 -0.609843 -1.162027 4C 1pz 0.050207 0.073998 -0.028593 -0.013134 -0.014471 0.021855 4C 1px -0.067353 0.020295 -0.119600 -0.020778 0.074749 -0.089220 4C 1py -0.072764 0.027793 -0.037718 -0.065526 0.011733 -0.011372 4C 2pz -0.050480 -0.080195 0.043757 0.082321 -0.274585 0.267527 4C 2px 0.310428 0.128280 -0.102386 0.144361 0.151465 -0.910842 4C 2py 0.085077 -0.029581 0.099095 -0.009699 0.085218 -0.123908 4C 3pz -2.131964 -5.039148 2.075824 3.101082 0.643710 1.375458 4C 3px 0.933617 -0.680989 0.440787 1.458572 -0.156164 -0.379293 4C 3py -0.069433 -2.949734 1.417113 1.991220 0.428595 0.627844 4C 1dz2 -0.004474 -0.006758 -0.003721 -0.003932 -0.004160 0.010078 4C 1dxz 0.007386 0.005001 -0.005143 0.002349 0.004889 -0.010163 4C 1dyz 0.001407 -0.007411 0.000079 0.008971 0.003870 0.003244 4C 1dx2y2 0.003662 -0.010519 0.007786 0.005647 -0.001817 0.000079 4C 1dxy 0.007009 -0.008833 0.008883 0.005363 -0.006678 -0.008651 4C 2dz2 -0.181275 -0.048316 -0.045250 0.005512 -0.136707 0.025626 4C 2dxz 0.080312 0.108026 0.027647 0.028481 0.009763 -0.277733 4C 2dyz 0.032672 -0.069448 0.159513 -0.035829 0.081409 -0.006171 4C 2dx2y2 -0.005703 -0.029670 -0.035219 0.156400 -0.155331 -0.011807 4C 2dxy 0.124072 -0.009945 0.072320 0.057641 -0.026703 -0.104640 4C 1f0 -0.003361 0.005000 -0.006967 -0.004256 0.001057 -0.003103 4C 1f+1 -0.003388 0.008315 -0.007012 -0.012025 0.007226 -0.006239 4C 1f-1 -0.006736 0.002337 -0.001877 -0.004386 0.001691 0.005909 4C 1f+2 -0.002556 -0.011353 0.003911 0.010017 -0.014286 0.013577 4C 1f-2 0.004919 0.003932 0.001745 0.006128 -0.000029 -0.011506 4C 1f+3 -0.003078 -0.005094 0.001438 -0.001011 -0.000382 0.012185 4C 1f-3 -0.016341 0.006284 -0.011039 -0.007987 0.005235 0.012301 5C 1s 0.002785 -0.008385 0.003537 0.000151 0.001276 -0.000576 5C 2s 0.009024 -0.018318 0.009980 0.001435 0.001870 -0.002155 5C 3s -0.174303 -0.002458 -0.115695 -0.121394 0.026909 0.067613 5C 4s 1.136349 0.637157 0.666085 1.170843 -0.023688 -0.433628 5C 5s -0.033187 -3.997464 1.027875 -2.556187 -0.217191 -1.862505 5C 1pz -0.006833 -0.092371 -0.000662 -0.000557 0.005754 0.009261 5C 1px -0.087720 0.029984 -0.060605 -0.031887 -0.050225 0.055282 5C 1py 0.056265 -0.018988 -0.000007 0.067637 0.003696 -0.018901 5C 2pz 0.144335 0.081755 -0.122529 0.111591 0.026833 -0.161716 5C 2px -0.068082 -0.284170 0.143382 0.177502 -0.285937 -0.013592 5C 2py -0.168717 -0.073797 -0.054421 -0.011333 -0.187495 0.063703 5C 3pz 0.012546 2.164237 -0.988682 2.246691 0.826807 0.036267 5C 3px 0.238713 0.073261 0.198805 1.700416 -0.295240 0.725415 5C 3py -0.447284 -1.829216 1.090022 -2.401026 -1.185370 0.192238 5C 1dz2 -0.001631 0.003459 -0.007541 -0.009347 -0.002149 -0.001614 5C 1dxz -0.003631 -0.002541 -0.002174 0.001829 -0.003071 0.013733 5C 1dyz -0.008118 -0.008957 0.000272 -0.005588 -0.002588 -0.001114 5C 1dx2y2 0.006322 0.006534 0.006760 0.004825 -0.002072 -0.005150 5C 1dxy 0.002154 0.008732 -0.002553 -0.001129 0.005335 0.001193 5C 2dz2 -0.086419 0.099793 -0.111479 -0.011803 -0.131092 -0.046636 5C 2dxz -0.050428 0.027779 0.028813 0.035261 -0.089701 -0.029036 5C 2dyz -0.044419 -0.177810 0.021664 -0.054914 0.026404 0.048009 5C 2dx2y2 0.041017 -0.125854 -0.039469 0.172605 -0.073578 -0.102502 5C 2dxy -0.014694 0.109177 -0.100286 0.023073 0.007962 0.056629 5C 1f0 -0.003468 -0.002890 0.000821 -0.002362 -0.004990 0.003650 5C 1f+1 -0.007639 0.007124 -0.008698 -0.013745 0.000816 0.004181 5C 1f-1 0.000642 -0.005399 0.007238 -0.002812 0.002694 0.001121 5C 1f+2 0.000221 0.001016 0.001050 0.005170 -0.003812 -0.001862 5C 1f-2 0.008053 0.011620 0.000858 0.004189 0.003333 0.001202 5C 1f+3 -0.010529 0.003854 -0.007638 -0.009721 0.003691 0.006935 5C 1f-3 0.012768 0.002199 0.006188 0.009652 -0.000497 -0.005916 6C 1s -0.002284 0.008161 0.002566 -0.001131 0.002079 -0.003542 6C 2s -0.007592 0.017766 0.008074 -0.002246 0.003355 -0.008855 6C 3s 0.159609 0.005103 -0.135483 0.019647 0.103934 0.093763 6C 4s -1.045648 -0.627502 0.958316 -0.411146 -1.064084 -0.511726 6C 5s -0.291734 3.539206 -0.022550 2.219596 3.114863 -2.217611 6C 1pz -0.001332 -0.085762 0.012322 0.006829 -0.011132 0.010370 6C 1px -0.079271 -0.015638 0.063279 -0.044121 0.013507 -0.056825 6C 1py 0.051303 -0.019675 -0.007852 0.032711 0.046556 0.034182 6C 2pz 0.163033 0.182103 0.095797 0.009273 0.052175 0.133508 6C 2px -0.097422 -0.427232 -0.108777 -0.131896 0.293769 0.104996 6C 2py -0.166024 -0.124896 0.078588 -0.107593 0.109648 -0.047579 6C 3pz -0.163049 2.083403 0.451939 1.775136 1.752465 -0.120315 6C 3px 0.259179 -0.368301 -0.524674 0.808842 1.952257 -0.126333 6C 3py -0.277869 -1.675481 -0.299217 -2.045506 -1.777064 -0.298022 6C 1dz2 0.000755 -0.004370 -0.006830 0.007414 0.006090 0.002686 6C 1dxz 0.003858 0.006697 -0.002781 -0.001694 -0.004544 0.012155 6C 1dyz 0.007120 0.009745 -0.002839 0.004961 0.005090 -0.002348 6C 1dx2y2 -0.005302 -0.006032 0.007735 0.001235 -0.004388 -0.003289 6C 1dxy -0.001585 -0.010514 -0.002928 -0.003071 0.005242 0.004638 6C 2dz2 0.062667 -0.104044 -0.113562 0.113324 -0.063622 -0.014518 6C 2dxz 0.054533 -0.025560 0.003109 0.060364 -0.062032 -0.000363 6C 2dyz 0.055839 0.168193 0.002368 -0.013807 0.059571 0.021016 6C 2dx2y2 -0.040801 0.101151 -0.044286 0.015566 -0.158281 -0.143369 6C 2dxy -0.004236 -0.122161 -0.088539 -0.009334 -0.030944 0.073382 6C 1f0 -0.004289 -0.005028 0.000051 -0.003538 0.001182 -0.004255 6C 1f+1 -0.005849 0.007122 0.008241 -0.005223 -0.010161 -0.008328 6C 1f-1 -0.000318 -0.006267 -0.006690 0.001532 -0.003664 0.000273 6C 1f+2 0.000783 0.001344 -0.001288 -0.000967 0.006604 0.003393 6C 1f-2 0.008753 0.012162 -0.003833 0.004215 0.003240 -0.001535 6C 1f+3 -0.009558 0.004033 0.008869 0.000838 -0.009257 -0.008285 6C 1f-3 0.011881 0.002470 -0.008140 0.001791 0.007716 0.006731 7C 1s -0.006390 -0.002282 0.007629 -0.002773 -0.000838 0.002194 7C 2s -0.015504 -0.003250 0.019142 -0.005944 -0.003229 0.004200 7C 3s 0.093730 -0.145782 -0.152581 0.010191 0.151095 0.028980 7C 4s -0.269987 1.714016 0.846568 -0.298856 -1.215942 -0.479907 7C 5s -2.484685 -5.849626 1.280791 2.682711 1.564954 1.296835 7C 1pz 0.047226 0.055331 0.011671 -0.022217 0.006292 -0.038681 7C 1px -0.035190 0.066990 0.117315 0.024647 -0.067613 0.101011 7C 1py -0.062736 0.035862 0.046012 -0.028534 -0.059811 -0.000375 7C 2pz -0.065019 -0.190642 -0.014383 -0.103071 0.247775 -0.235023 7C 2px 0.376852 0.428149 0.042992 0.015830 -0.033988 0.876527 7C 2py 0.095170 0.007696 -0.106095 0.056144 -0.052365 0.147906 7C 3pz -2.405937 -4.789579 -1.084242 2.796920 1.715601 0.893836 7C 3px 0.810801 -0.528259 -0.437191 0.636706 1.223093 1.044199 7C 3py -0.278976 -2.846170 -1.028097 1.709315 1.143105 0.884659 7C 1dz2 0.005043 0.009101 -0.005496 0.003452 0.001387 0.008205 7C 1dxz -0.007891 -0.009891 -0.004054 -0.001934 0.002441 -0.010718 7C 1dyz -0.000389 0.006978 -0.000408 -0.008919 -0.005181 -0.001818 7C 1dx2y2 -0.002212 0.009642 0.005358 -0.002942 -0.003608 -0.002855 7C 1dxy -0.006600 0.008513 0.008590 0.003046 -0.007354 -0.010902 7C 2dz2 0.162743 0.076864 -0.074883 0.113940 -0.062406 0.033628 7C 2dxz -0.082885 -0.182734 0.043960 0.052103 0.010156 -0.193252 7C 2dyz -0.020676 0.069228 0.155156 -0.042856 0.083131 -0.011635 7C 2dx2y2 0.005105 0.032820 -0.059475 0.044772 -0.205543 -0.042098 7C 2dxy -0.130594 -0.018757 0.094108 -0.008896 -0.064754 -0.104044 7C 1f0 -0.002354 0.006988 0.006823 -0.002957 -0.004934 0.000120 7C 1f+1 -0.002454 0.010412 0.005779 -0.004140 -0.014700 0.001267 7C 1f-1 -0.006594 0.000565 0.002148 -0.000005 -0.003748 -0.007617 7C 1f+2 -0.003536 -0.017689 -0.001344 -0.002233 0.016578 -0.007576 7C 1f-2 0.005073 0.007448 -0.002736 0.000911 0.004488 0.010272 7C 1f+3 -0.003670 -0.008356 -0.000109 0.002323 -0.000048 -0.008612 7C 1f-3 -0.015742 0.003466 0.011243 0.000786 -0.008293 -0.013650 8C 1s -0.000425 -0.005167 -0.006330 -0.000853 0.000589 -0.002272 8C 2s 0.000746 -0.012605 -0.016835 -0.001882 0.003076 -0.007148 8C 3s -0.061846 0.014156 0.083042 -0.002732 -0.045586 0.006460 8C 4s 0.041450 0.435924 0.419013 0.037379 0.168890 0.064896 8C 5s 0.411664 -5.847984 -2.041730 -4.852158 -5.488827 2.643491 8C 1pz -0.028749 0.047686 0.041031 -0.030826 0.036635 -0.008317 8C 1px 0.090802 -0.006144 -0.084548 0.008820 0.027331 0.043654 8C 1py 0.024384 0.031175 -0.021727 -0.050161 0.006400 0.027120 8C 2pz -0.229217 0.199135 0.404880 -0.201462 0.056108 0.089508 8C 2px 0.612886 -0.036335 -0.598649 0.050303 0.117716 0.449988 8C 2py 0.276244 0.135281 -0.355904 -0.308267 0.125246 0.243609 8C 3pz 0.634413 -0.163045 -0.433432 0.639657 0.528374 0.379358 8C 3px -1.085193 1.231307 0.956186 0.375675 0.048891 -0.175595 8C 3py -0.371304 -0.897177 0.386001 -0.656016 -1.316052 0.336991 8C 1dz2 -0.001054 0.001748 0.002954 -0.003848 0.001845 -0.000281 8C 1dxz 0.003301 -0.000565 -0.000719 -0.003323 0.002217 0.004735 8C 1dyz 0.003674 -0.000465 -0.003574 0.002385 -0.000533 0.002551 8C 1dx2y2 0.001486 0.004306 0.000525 -0.000739 0.003677 0.003402 8C 1dxy -0.003006 0.002219 0.005176 -0.001662 0.003717 0.000041 8C 2dz2 -0.005274 0.147550 0.122822 -0.061609 0.065987 -0.096402 8C 2dxz 0.028479 0.038670 -0.037205 -0.127798 0.011260 0.149024 8C 2dyz 0.047262 0.090124 -0.016430 0.080607 0.030528 -0.000956 8C 2dx2y2 0.129861 -0.048292 -0.069836 -0.085258 0.089160 0.077616 8C 2dxy -0.027776 0.034413 0.114653 -0.061481 -0.052822 0.152805 8C 1f0 0.001770 -0.005570 -0.006478 0.006315 0.000544 -0.006023 8C 1f+1 0.002439 0.000221 0.000077 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35O 1dx2y2 -0.003725 0.002437 0.003626 -0.002587 0.000284 -0.007303 35O 1dxy -0.000034 -0.001526 -0.003109 0.002073 -0.003632 -0.008103 35O 2dz2 -0.019710 0.010955 0.029086 0.012495 -0.024253 -0.023777 35O 2dxz 0.025904 0.003958 -0.003386 0.003938 0.007426 0.009963 35O 2dyz 0.011584 -0.001334 -0.016530 -0.010390 0.018136 0.000761 35O 2dx2y2 0.021418 -0.007917 -0.025034 0.018533 0.017417 0.026312 35O 2dxy 0.042869 -0.005016 -0.044127 0.006453 0.030667 0.032004 35O 1f0 -0.001382 0.000529 -0.000554 0.000940 0.000059 -0.000226 35O 1f+1 -0.001974 0.000943 0.002001 0.001947 -0.001737 -0.001993 35O 1f-1 -0.000027 0.000143 0.001035 0.000392 -0.000849 0.000091 35O 1f+2 0.001450 0.000963 -0.000771 0.000994 0.000106 -0.000399 35O 1f-2 0.001193 0.000010 0.000479 -0.000066 0.000968 0.000993 35O 1f+3 -0.001655 0.000780 0.001880 -0.001121 0.000406 -0.000552 35O 1f-3 -0.003208 0.000418 0.002886 -0.000355 -0.002332 -0.002514 210 211 212 213 214 215 0.65020 0.65134 0.65242 0.65755 0.66227 0.67313 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1s -0.002490 -0.004340 -0.003785 0.003565 0.003353 0.000681 2C 2s -0.006306 -0.013073 -0.011792 0.005632 0.009499 0.002360 2C 3s 0.026908 0.035957 0.070972 0.048274 -0.018577 -0.000769 2C 4s 0.027611 0.330910 -0.111916 -0.472527 -0.193076 -0.055287 2C 5s -0.612580 -1.828568 3.349508 -0.531128 -3.371727 0.397758 2C 1pz -0.005141 0.023337 -0.009292 0.050941 0.014583 0.001529 2C 1px -0.007368 -0.078214 0.078903 -0.047298 -0.010952 0.034120 2C 1py 0.006980 -0.014141 0.000806 -0.009592 -0.039169 -0.009256 2C 2pz -0.072299 0.100700 -0.325267 0.322416 0.174659 0.085959 2C 2px -0.149394 -0.672091 0.507591 -0.433045 -0.049151 0.509197 2C 2py 0.088523 -0.200207 -0.052992 -0.207792 -0.135755 -0.191930 2C 3pz 0.364378 -0.310795 0.981672 -0.937979 -1.169213 0.264939 2C 3px -1.039320 -0.104408 -1.324915 -0.271364 0.035748 0.297829 2C 3py 0.110790 -0.180076 0.402953 -0.569493 0.010646 -0.471034 2C 1dz2 -0.001514 -0.006601 0.000630 -0.003270 -0.001934 0.000340 2C 1dxz 0.000941 0.007261 -0.002972 0.003432 0.002484 -0.001498 2C 1dyz -0.001626 -0.003626 -0.001036 -0.004057 -0.000938 0.001360 2C 1dx2y2 -0.000053 0.000455 -0.002190 0.001292 -0.001619 -0.000939 2C 1dxy 0.001074 0.003343 -0.002997 0.000991 0.002410 -0.002434 2C 2dz2 0.017105 -0.057561 0.076679 -0.021200 0.004190 0.110921 2C 2dxz 0.090702 0.033787 -0.093157 0.062041 0.008812 -0.212802 2C 2dyz 0.019417 -0.044543 0.003304 -0.047387 0.017989 -0.078322 2C 2dx2y2 0.045275 0.004791 -0.001092 -0.041637 -0.018755 -0.231840 2C 2dxy -0.186773 -0.155614 -0.187917 0.007026 -0.033212 0.081556 2C 1f0 0.003427 0.001903 0.002047 -0.002158 -0.001439 -0.008092 2C 1f+1 -0.000324 -0.003987 0.002307 -0.005344 -0.002902 0.001726 2C 1f-1 -0.004789 -0.001664 -0.001962 0.001346 -0.000651 0.002972 2C 1f+2 -0.002200 -0.005754 -0.004543 0.003723 0.005333 0.002031 2C 1f-2 0.002242 0.001835 -0.003256 0.002498 0.001233 -0.006194 2C 1f+3 0.005575 0.005504 -0.003640 0.002805 0.000473 -0.010364 2C 1f-3 -0.000564 -0.006024 -0.001411 -0.001331 0.000961 0.000683 3C 1s -0.003778 -0.006565 -0.002157 -0.002024 -0.006537 -0.004996 3C 2s -0.012133 -0.019057 -0.003511 -0.003800 -0.018256 -0.013505 3C 3s 0.026260 0.043252 -0.073567 0.024317 0.090901 0.037152 3C 4s 0.238401 0.258800 0.359536 0.393469 0.270600 0.328717 3C 5s 2.115712 -1.099889 -1.987706 1.215234 -0.183667 0.388943 3C 1pz 0.005195 0.006765 0.005758 -0.033709 -0.002438 0.010111 3C 1px 0.001745 -0.051963 -0.082641 0.088213 0.069087 -0.002230 3C 1py -0.000643 -0.022077 -0.012809 0.026403 0.051206 0.024071 3C 2pz -0.017661 -0.012384 0.224267 -0.298607 -0.145809 -0.226907 3C 2px -0.084708 -0.580180 -0.558031 0.690923 0.593478 -0.061462 3C 2py 0.210315 -0.093721 -0.135930 0.299279 0.706959 0.145265 3C 3pz 0.266293 0.210503 -0.240142 0.825699 0.767680 -0.266328 3C 3px 0.116066 -0.817660 1.110683 -0.253802 -0.972824 -0.302926 3C 3py 0.121734 -0.065732 0.990481 -1.244681 -0.383364 -0.879751 3C 1dz2 0.000887 -0.003476 -0.001402 0.001078 0.000714 -0.000791 3C 1dxz 0.001731 0.003040 0.003219 -0.002574 -0.004135 0.002692 3C 1dyz 0.001615 0.004975 0.003777 -0.004908 -0.001671 0.001892 3C 1dx2y2 0.000539 0.004499 0.003064 -0.002695 -0.002422 0.001464 3C 1dxy -0.000262 -0.002269 -0.004590 0.002293 0.002341 -0.001541 3C 2dz2 0.017972 0.022734 -0.007029 -0.000021 0.163081 -0.001161 3C 2dxz -0.101090 0.058970 -0.092253 -0.012448 -0.249697 0.070082 3C 2dyz 0.050129 0.136263 0.079013 -0.065091 0.036572 -0.012058 3C 2dx2y2 0.059276 -0.137792 0.096648 -0.024039 -0.191919 -0.043133 3C 2dxy -0.068181 0.107116 -0.138088 0.059027 -0.032962 0.239437 3C 1f0 -0.002168 0.002162 -0.004788 0.006475 -0.004908 0.008703 3C 1f+1 0.001432 -0.004642 0.001015 0.001346 0.003956 -0.003985 3C 1f-1 0.001915 -0.000797 0.001594 0.003377 0.007898 -0.003276 3C 1f+2 -0.006516 -0.004083 -0.006170 0.004176 0.004421 -0.001524 3C 1f-2 -0.006824 -0.007297 -0.004412 0.001488 -0.005280 -0.002391 3C 1f+3 -0.008279 -0.002822 -0.008409 0.003842 -0.008779 0.002275 3C 1f-3 -0.003752 0.003217 0.001023 -0.007242 -0.009856 0.000514 4C 1s 0.003721 0.000922 -0.003727 -0.007051 -0.005034 0.000140 4C 2s 0.009127 0.001813 -0.007613 -0.014949 -0.011624 0.000065 4C 3s -0.230494 -0.013590 -0.041494 0.021738 0.018060 -0.003122 4C 4s 1.634887 -0.091069 0.727758 -0.038607 -0.066845 0.056447 4C 5s 2.850267 0.964869 -2.522393 -1.957776 1.694944 0.217250 4C 1pz -0.053712 -0.008852 -0.008778 0.031280 -0.001005 0.002218 4C 1px 0.040329 0.105791 -0.053040 0.045695 0.067505 -0.014574 4C 1py 0.006396 0.032731 0.013993 0.040499 0.024820 0.001220 4C 2pz 0.170512 -0.087875 -0.161318 -0.004924 0.087176 -0.029983 4C 2px 0.599996 0.138273 0.516852 -0.011206 0.036445 0.253895 4C 2py 0.365691 0.056704 0.129261 0.012053 0.053909 0.040181 4C 3pz 0.739069 -1.523957 0.494737 -3.503207 -1.569087 -0.192180 4C 3px 1.755415 1.150045 1.751645 0.075907 -0.896494 0.487991 4C 3py 0.744970 -0.120897 0.558581 -2.128571 -1.435840 0.383363 4C 1dz2 -0.011718 0.000373 -0.007663 0.000643 -0.001770 -0.004108 4C 1dxz 0.002959 0.010558 0.009710 0.002817 -0.005387 0.000713 4C 1dyz 0.003570 0.000410 0.003648 0.006449 -0.002025 -0.002732 4C 1dx2y2 0.018511 0.001379 0.006696 -0.006476 -0.001896 -0.006980 4C 1dxy 0.008811 -0.000724 0.014060 -0.000769 -0.002356 0.013614 4C 2dz2 -0.129721 0.008269 -0.021555 -0.017188 0.076019 -0.012919 4C 2dxz -0.015845 -0.152297 0.211398 -0.052630 -0.060393 0.070262 4C 2dyz 0.066035 0.018124 0.055181 -0.111552 -0.008148 -0.034468 4C 2dx2y2 0.244828 0.007329 0.008020 -0.017829 0.021606 0.049149 4C 2dxy 0.200809 -0.091904 0.121416 -0.095757 -0.025714 0.055433 4C 1f0 -0.010826 -0.003551 -0.001668 -0.000110 -0.001049 -0.005493 4C 1f+1 -0.027184 0.000993 -0.000333 -0.001000 -0.001938 0.003735 4C 1f-1 -0.010551 -0.003020 -0.009909 -0.003464 0.001195 0.000228 4C 1f+2 0.014219 0.005914 -0.005864 0.002755 0.003674 0.001562 4C 1f-2 0.007797 -0.002758 0.009263 -0.004354 0.002018 0.003784 4C 1f+3 0.001259 0.008496 -0.006640 -0.000930 0.002011 -0.007034 4C 1f-3 -0.029753 0.003529 -0.011922 0.005881 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0.167546 -0.150740 2C 2py 0.389588 0.003098 -0.765777 0.178108 0.483680 -0.128614 2C 3pz -0.860135 -1.438478 -0.034233 -0.014262 -0.317365 0.728254 2C 3px 0.193578 0.524055 -0.246245 0.597303 0.397872 0.147022 2C 3py -0.261351 -0.085246 0.481629 0.749489 -0.187714 0.257814 2C 1dz2 0.002513 -0.001255 -0.008097 -0.002341 0.003510 -0.000821 2C 1dxz -0.001849 -0.001539 0.002461 0.000592 -0.001578 -0.000899 2C 1dyz 0.001491 0.000385 -0.004115 0.003722 0.003509 -0.001730 2C 1dx2y2 0.000192 -0.000080 -0.002919 -0.005565 -0.000410 -0.002175 2C 1dxy -0.001370 -0.000245 0.003576 0.001819 -0.000757 0.001976 2C 2dz2 0.043516 -0.213275 -0.116091 -0.185675 -0.096090 0.151093 2C 2dxz 0.136526 -0.023189 -0.213937 0.022440 0.173866 0.010156 2C 2dyz 0.081877 0.056457 -0.162700 0.201359 0.194163 -0.167982 2C 2dx2y2 0.067976 0.132046 -0.063150 0.019303 0.034709 0.019261 2C 2dxy 0.057960 -0.018697 -0.120033 -0.069981 0.173835 0.075359 2C 1f0 0.000963 0.003020 0.001809 0.002320 -0.000662 0.002133 2C 1f+1 -0.004352 0.001901 0.002596 -0.000750 -0.004426 0.001141 2C 1f-1 -0.000062 -0.002275 0.000628 0.001059 0.003264 -0.000802 2C 1f+2 0.012966 -0.001928 -0.022332 0.007693 0.017840 -0.009816 2C 1f-2 0.002327 0.001857 -0.002817 0.005374 -0.000562 -0.002509 2C 1f+3 0.005274 0.000904 -0.007461 0.004902 0.002402 -0.002788 2C 1f-3 0.007666 -0.004417 -0.017145 -0.000805 0.013052 -0.003229 3C 1s -0.004038 -0.016400 0.013345 -0.007643 0.001305 -0.007501 3C 2s -0.009544 -0.044683 0.039214 -0.019113 0.001888 -0.020003 3C 3s 0.000029 0.033341 -0.126348 -0.003501 0.019178 0.029389 3C 4s 0.398712 1.782876 -0.690078 0.786619 -0.229092 0.750613 3C 5s 1.391829 -0.812948 -2.618776 2.223497 -0.620364 -1.835902 3C 1pz -0.013160 -0.040307 0.023459 -0.010232 0.009788 -0.035863 3C 1px 0.016549 0.008740 -0.018846 -0.019800 0.016077 -0.001329 3C 1py 0.012191 0.053279 0.010766 0.000979 -0.014828 0.028985 3C 2pz -0.090544 -0.530661 0.435339 -0.161869 0.133488 -0.455687 3C 2px 0.210756 -0.091919 0.253628 -0.079548 -0.104615 -0.004362 3C 2py 0.164871 0.644489 -0.288775 0.110028 -0.050465 0.219664 3C 3pz 0.709926 0.503277 -1.360782 0.576728 0.050128 0.044766 3C 3px 0.123463 -0.316176 0.927273 0.655359 -0.197308 0.329754 3C 3py -0.149244 -0.505641 0.698443 -0.819179 0.347516 0.308198 3C 1dz2 0.002211 -0.001557 -0.002250 -0.002739 0.000238 0.002461 3C 1dxz -0.001038 -0.001338 -0.000363 0.001483 -0.000460 -0.001735 3C 1dyz -0.003234 0.001262 -0.000671 -0.000467 0.002080 -0.000394 3C 1dx2y2 -0.000167 0.000830 -0.004406 -0.000956 0.001538 0.001119 3C 1dxy 0.001146 0.002847 -0.004314 -0.002600 0.001340 -0.000094 3C 2dz2 0.176871 -0.110851 -0.170490 -0.099243 -0.105475 0.213086 3C 2dxz -0.109736 -0.184428 0.030193 -0.053062 -0.006516 -0.041293 3C 2dyz -0.015853 0.147734 -0.099421 0.011543 0.050838 -0.046422 3C 2dx2y2 0.024647 -0.017991 -0.061095 -0.095232 0.078067 0.254250 3C 2dxy -0.048373 0.228103 -0.099035 0.154020 -0.156943 0.093011 3C 1f0 -0.001341 0.011582 -0.006928 0.004628 -0.003300 0.009038 3C 1f+1 0.002259 -0.005746 0.000898 -0.004139 0.001994 0.002761 3C 1f-1 0.005865 0.003477 -0.002735 -0.000709 -0.000076 0.001916 3C 1f+2 -0.000631 -0.011493 0.009978 -0.001495 -0.003911 -0.008410 3C 1f-2 -0.004106 -0.022385 0.013437 -0.009435 0.001472 -0.005099 3C 1f+3 -0.003968 -0.011764 0.006406 -0.002123 -0.002114 -0.003837 3C 1f-3 -0.001881 -0.008213 0.001308 0.000765 -0.004747 -0.000965 4C 1s -0.004842 -0.001065 0.009103 0.001673 -0.006219 0.006429 4C 2s -0.011529 -0.003616 0.019822 0.003667 -0.012906 0.014417 4C 3s 0.138902 0.162879 0.047200 0.046828 -0.051345 0.011573 4C 4s -0.963948 -1.354619 -0.855566 -0.455098 0.472702 -0.348147 4C 5s -1.193372 2.013406 0.503588 -1.976338 -0.248688 -0.754878 4C 1pz 0.028897 0.069244 0.002277 -0.011106 0.013457 -0.002119 4C 1px -0.015232 -0.021327 0.072270 0.041374 -0.099763 -0.033607 4C 1py 0.015011 0.004962 0.039291 -0.020248 -0.046221 -0.010413 4C 2pz 0.014174 -0.137636 -0.270730 -0.170166 0.298044 0.011983 4C 2px -0.188569 -0.205949 0.078445 0.297074 -0.497716 -0.316620 4C 2py -0.093462 -0.155382 -0.104482 -0.036992 -0.059410 -0.164762 4C 3pz -0.966523 -2.158900 -0.592529 1.856006 0.346192 1.504813 4C 3px -1.211161 -1.186543 1.451366 -0.828782 -1.525672 0.461073 4C 3py -1.420962 -1.644491 0.168444 -0.159474 -0.381539 1.133978 4C 1dz2 -0.000868 0.002396 0.002419 0.007350 0.008745 -0.001058 4C 1dxz -0.005190 0.001509 0.012592 0.002483 -0.010600 -0.000018 4C 1dyz -0.002425 -0.012314 -0.001476 -0.003821 -0.002168 0.006030 4C 1dx2y2 -0.002446 0.002106 -0.006249 0.004732 0.005767 -0.006858 4C 1dxy -0.008760 -0.008215 0.004484 -0.005523 -0.008977 -0.004251 4C 2dz2 0.009012 0.062192 0.164792 0.051770 -0.028661 0.107849 4C 2dxz 0.113796 0.155153 -0.108925 0.196933 -0.069403 -0.126917 4C 2dyz -0.082797 0.072919 -0.017443 -0.054254 -0.012114 -0.066576 4C 2dx2y2 -0.057172 -0.184788 -0.050680 0.047767 0.025924 0.011588 4C 2dxy -0.042680 -0.071692 -0.212083 -0.018758 0.069412 -0.127443 4C 1f0 0.005039 0.010253 0.000391 0.010140 0.000882 0.001651 4C 1f+1 0.012525 0.015895 0.011844 0.007372 -0.007786 -0.000316 4C 1f-1 0.004685 0.005208 0.000981 -0.001006 0.001797 0.003751 4C 1f+2 -0.008820 -0.013715 0.000390 -0.009572 0.008477 0.000249 4C 1f-2 0.003214 -0.000892 -0.004580 0.003513 -0.001593 -0.006248 4C 1f+3 0.000468 -0.002693 0.004665 -0.009512 0.004553 0.005594 4C 1f-3 0.011101 0.012073 0.015572 -0.004494 -0.002468 0.012075 5C 1s 0.004354 0.006228 0.001147 0.009189 -0.005525 -0.001311 5C 2s 0.009386 0.012246 0.002501 0.021680 -0.012547 -0.002788 5C 3s 0.034948 0.149693 0.105097 -0.009450 -0.066406 0.048663 5C 4s -0.419515 -1.309997 -1.372096 -0.376346 0.927982 -0.346260 5C 5s -0.770683 -0.871765 1.831987 -2.835388 1.184838 -0.643856 5C 1pz -0.007629 0.052019 -0.009873 -0.029756 0.062397 0.029450 5C 1px 0.012757 0.004242 -0.023708 0.067005 -0.103094 -0.001558 5C 1py 0.000932 -0.045104 0.009318 0.052753 -0.014100 -0.018224 5C 2pz -0.151919 -0.245358 -0.003402 -0.284629 0.378763 -0.022139 5C 2px 0.107247 -0.335301 -0.017860 0.277881 -0.573499 -0.167878 5C 2py 0.132747 0.394480 0.008667 0.284807 -0.293285 0.144386 5C 3pz 0.593214 -0.182321 -0.017869 1.421565 -0.468711 -0.560730 5C 3px 0.370793 1.129627 -1.920256 0.631311 -0.098643 -1.033123 5C 3py -1.448102 -0.246989 0.928856 -1.665995 0.080517 0.691494 5C 1dz2 -0.002934 0.008764 0.012259 0.003590 0.002853 -0.009653 5C 1dxz -0.001198 0.008372 0.001201 0.007089 -0.005851 -0.002366 5C 1dyz 0.003643 0.006473 0.005877 -0.001326 -0.006574 0.001534 5C 1dx2y2 -0.004048 -0.002788 -0.003637 0.001390 -0.000319 -0.007323 5C 1dxy -0.004780 -0.004198 0.005602 -0.002063 0.004483 0.004404 5C 2dz2 -0.035583 0.141549 0.028960 0.059756 -0.045533 0.114388 5C 2dxz 0.058567 0.089854 0.111781 0.110232 -0.176005 0.052935 5C 2dyz 0.049466 -0.063628 0.106329 0.023258 -0.084193 -0.056934 5C 2dx2y2 -0.034733 -0.299390 0.035048 -0.109204 0.021764 -0.157175 5C 2dxy -0.104470 0.021746 -0.035285 0.005065 0.162187 -0.057266 5C 1f0 0.000730 0.004430 0.003794 0.007075 -0.009731 0.003521 5C 1f+1 0.001798 0.022960 0.005966 0.005425 -0.002181 0.002099 5C 1f-1 0.004716 -0.003227 -0.001236 0.000120 -0.006694 0.000888 5C 1f+2 -0.001346 0.002317 -0.008910 -0.000849 0.002261 0.000649 5C 1f-2 -0.008972 -0.005528 -0.017235 -0.008839 0.021876 -0.001114 5C 1f+3 0.003431 0.019984 0.004431 0.000892 -0.007928 0.012478 5C 1f-3 -0.003042 -0.017031 -0.006031 -0.006199 0.006060 -0.008835 6C 1s 0.006082 0.006495 0.005273 -0.008223 -0.003150 -0.002728 6C 2s 0.013021 0.013936 0.010460 -0.020807 -0.006760 -0.006119 6C 3s 0.006395 0.161999 0.068957 0.088155 -0.092181 0.065315 6C 4s -0.329689 -1.892941 -0.334875 -0.170800 0.986259 -0.443416 6C 5s -0.583075 0.151412 -2.223751 3.036510 0.603081 -0.102630 6C 1pz 0.018469 -0.012019 -0.047167 -0.061557 -0.048760 -0.037886 6C 1px -0.069868 0.008179 -0.024790 0.078383 0.075743 0.024258 6C 1py 0.005548 -0.000123 0.037020 0.073803 -0.006296 0.034686 6C 2pz 0.115549 0.219545 0.249192 -0.267914 -0.328704 -0.010311 6C 2px -0.153014 0.117846 0.220533 0.468961 0.470091 0.253222 6C 2py -0.241744 -0.279075 -0.359877 0.222395 0.238399 -0.123390 6C 3pz -1.092853 -0.306796 0.019960 1.499601 0.072045 1.017622 6C 3px -0.854195 0.774948 -2.099266 0.498263 -0.105702 1.300230 6C 3py 1.404995 -0.095883 0.864928 -1.624503 0.321296 -1.160874 6C 1dz2 -0.000155 0.014233 -0.000210 0.003731 0.003360 -0.009589 6C 1dxz -0.000578 0.008232 0.007925 -0.004792 -0.004366 -0.004449 6C 1dyz 0.002089 0.008152 0.001568 0.002800 -0.007558 0.002821 6C 1dx2y2 -0.008237 -0.003423 0.000653 -0.002661 0.000703 -0.007910 6C 1dxy -0.007422 0.002858 -0.006073 0.001753 0.003926 0.004238 6C 2dz2 0.089519 0.086356 0.092595 -0.042054 -0.033787 0.130415 6C 2dxz 0.018047 0.193869 0.034116 -0.108019 -0.160924 0.034974 6C 2dyz -0.024741 0.057810 -0.108627 -0.002278 -0.090236 -0.054518 6C 2dx2y2 0.059254 -0.174496 -0.293913 0.049976 0.019748 -0.161446 6C 2dxy 0.019736 -0.028218 0.036698 0.064695 0.183569 -0.098847 6C 1f0 0.000173 -0.007718 -0.003008 0.007517 0.008838 -0.003166 6C 1f+1 -0.002639 -0.017684 -0.015875 -0.003729 0.002163 -0.002449 6C 1f-1 0.000682 0.001666 0.001499 0.002999 0.006951 -0.000865 6C 1f+2 -0.003269 0.006834 -0.006404 0.000167 -0.002940 -0.000132 6C 1f-2 0.002275 0.020205 -0.003632 -0.006891 -0.021822 0.001407 6C 1f+3 0.000298 -0.014730 -0.014382 -0.003710 0.009616 -0.014298 6C 1f-3 0.002561 0.015839 0.011945 -0.000539 -0.006783 0.009428 7C 1s -0.004434 0.007226 -0.005395 -0.003711 -0.004579 0.005295 7C 2s -0.009020 0.014798 -0.013097 -0.009111 -0.008863 0.011754 7C 3s 0.130733 0.135002 0.115140 0.056243 -0.047357 0.012640 7C 4s -1.239361 -1.434825 -0.643353 -0.316727 0.307016 -0.328205 7C 5s -1.302412 0.790851 0.976121 2.169628 -0.890378 -0.102888 7C 1pz 0.001281 -0.037967 -0.058360 -0.046597 -0.000658 -0.009081 7C 1px 0.037927 -0.066943 0.052149 0.060454 0.091128 0.045678 7C 1py 0.006917 -0.033547 0.018078 -0.023448 0.054940 0.004279 7C 2pz 0.068512 0.329946 -0.016549 -0.114560 -0.241977 -0.034772 7C 2px -0.023606 -0.005961 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0.019659 0.004664 0.004993 -0.014379 -0.005054 -0.009580 35O 3s 0.019695 -0.025915 -0.024705 -0.022353 0.017974 -0.028234 35O 4s -0.523203 0.066529 0.026216 0.277447 -0.104424 0.304048 35O 5s 2.307176 0.782987 0.606635 0.488534 0.814379 -0.242919 35O 1pz -0.024573 0.010232 -0.027870 -0.004016 0.014817 0.039693 35O 1px 0.004138 -0.045161 0.043885 0.000747 -0.007069 -0.019715 35O 1py -0.024528 -0.035977 -0.025138 0.003988 -0.035364 0.020963 35O 2pz -0.119779 0.091597 -0.091275 0.022110 -0.021293 0.099913 35O 2px 0.050232 0.036587 0.101872 0.028491 -0.009580 -0.003640 35O 2py -0.093109 0.005193 -0.127502 -0.003592 -0.117515 0.102915 35O 3pz 1.146831 -0.456390 0.985765 -0.502839 0.683534 -0.287669 35O 3px 0.573854 0.754429 0.363405 0.478201 0.350701 0.702255 35O 3py 1.010451 0.061200 1.204004 0.272748 0.849976 -0.158528 35O 1dz2 0.004175 0.000773 0.000818 0.000334 0.003889 0.005545 35O 1dxz -0.006102 0.000380 -0.003950 0.001073 -0.004252 0.003220 35O 1dyz -0.000120 -0.000357 0.003101 -0.000014 0.000276 -0.001460 35O 1dx2y2 0.000178 -0.005292 -0.001180 0.000185 -0.003299 -0.003111 35O 1dxy -0.005791 -0.000469 -0.002237 -0.004325 -0.005693 -0.003102 35O 2dz2 0.003837 -0.035801 -0.011793 -0.021972 0.014249 -0.019029 35O 2dxz 0.010708 0.014415 0.001418 0.008701 -0.002624 0.009834 35O 2dyz 0.029775 0.002951 0.030913 0.032410 0.019486 0.000401 35O 2dx2y2 -0.008975 0.021938 -0.004609 0.018535 -0.014754 0.022205 35O 2dxy 0.011377 0.038193 0.025697 0.034342 -0.000834 0.018368 35O 1f0 -0.000890 -0.000010 -0.000497 0.000646 0.000387 0.000784 35O 1f+1 -0.000229 -0.002324 -0.001262 -0.001608 0.001096 -0.000793 35O 1f-1 0.002427 -0.001699 0.000774 -0.001639 0.002067 -0.001308 35O 1f+2 -0.000075 0.001470 -0.000314 -0.000054 -0.001015 0.000193 35O 1f-2 0.002398 -0.000955 0.001348 -0.000523 0.001835 -0.001073 35O 1f+3 0.001413 -0.001311 0.000352 -0.000809 0.001064 -0.000787 35O 1f-3 -0.002269 -0.001539 -0.001884 -0.001926 0.000244 -0.001046 228 229 230 231 232 233 0.75118 0.75201 0.77269 0.77636 0.79222 0.79329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000111 -0.002223 -0.002103 -0.006975 -0.002168 0.000210 0Cr 2s 0.001328 0.005345 0.009613 0.028841 0.019400 -0.001517 0Cr 3s 0.003889 -0.021852 -0.012853 -0.048322 0.003283 0.000305 0Cr 4s -0.024947 -0.004826 -0.082787 -0.263318 -0.227574 0.015943 0Cr 5s 0.431562 -0.062691 0.403338 1.963178 2.716139 -0.349687 0Cr 6s -0.054050 0.571421 0.186712 -1.537763 1.144990 -0.084142 0Cr 1pz -0.000611 -0.010308 0.002602 0.007550 0.000705 0.001268 0Cr 1px 0.002962 -0.036541 -0.002853 -0.002984 0.005710 -0.006151 0Cr 1py 0.008715 -0.004309 0.000675 -0.011725 -0.006283 0.010325 0Cr 2pz 0.003198 0.031938 -0.009528 -0.022643 0.001844 -0.003672 0Cr 2px -0.010077 0.116085 0.010978 0.006676 -0.020685 0.020126 0Cr 2py -0.026797 0.014575 -0.004256 0.038381 0.021549 -0.030462 0Cr 3pz -0.015458 0.033125 -0.003854 -0.025173 -0.070480 -0.004816 0Cr 3px 0.007492 0.043417 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0.005843 -0.005146 0.001092 -0.005047 0Cr 1f-3 -0.001220 -0.002256 -0.001436 -0.002154 0.000227 0.009742 1Cr 1s 0.000121 0.001013 -0.001257 0.007132 0.002207 -0.000087 1Cr 2s 0.000833 -0.001396 0.006709 -0.031830 -0.020211 0.003028 1Cr 3s 0.003150 0.011655 -0.005864 0.044983 -0.004307 0.004090 1Cr 4s -0.018452 -0.022360 -0.054054 0.284741 0.230131 -0.040505 1Cr 5s 0.372272 0.206812 0.185124 -1.992275 -2.705532 0.350132 1Cr 6s -0.011092 -0.363309 0.401527 1.499297 -1.135760 0.366332 1Cr 1pz 0.002452 -0.010717 -0.002177 0.007982 0.000224 -0.001940 1Cr 1px -0.002809 -0.037451 0.004385 -0.002408 0.007160 0.002946 1Cr 1py -0.008737 -0.004722 -0.002004 -0.010378 -0.008609 -0.006271 1Cr 2pz -0.008646 0.031599 0.008020 -0.023347 0.003367 0.004600 1Cr 2px 0.009304 0.114274 -0.015738 0.004775 -0.024578 -0.009020 1Cr 2py 0.025972 0.015273 0.008145 0.032575 0.027153 0.016543 1Cr 3pz 0.008879 0.051010 0.004330 -0.032545 -0.067977 0.025454 1Cr 3px -0.005410 0.087420 0.034274 0.053501 0.025539 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0.484229 1Cr 3dxy -0.047184 0.378891 0.532145 0.036349 -0.647279 -0.682670 1Cr 4pz -0.017283 -0.817431 -0.907720 0.052924 1.232705 -0.454337 1Cr 4px 0.070056 -1.091510 -0.486189 -0.710509 -1.018276 0.151605 1Cr 4py -0.442812 0.066855 0.143032 -0.434091 -1.061420 -0.476262 1Cr 4dz2 0.029337 -0.302055 -0.251407 -0.826616 0.922611 -0.109636 1Cr 4dxz -0.092240 -0.059517 -0.142014 -0.603419 0.635948 -0.095881 1Cr 4dyz -0.085311 -0.002201 -0.048985 -0.126500 0.315213 -0.045213 1Cr 4dx2y2 -0.124978 -0.101849 0.293544 1.633984 -1.401966 0.381099 1Cr 4dxy 0.017873 -0.154148 0.373626 0.787580 -0.690896 0.055800 1Cr 1f0 0.000438 -0.001912 -0.000377 0.002604 -0.001057 0.001717 1Cr 1f+1 -0.003495 -0.004402 0.001492 -0.001630 0.000590 -0.002615 1Cr 1f-1 0.004062 0.000687 -0.005889 -0.001961 -0.001293 0.003595 1Cr 1f+2 0.003996 -0.001726 -0.003461 -0.001782 -0.000910 0.004328 1Cr 1f-2 -0.005262 0.001110 0.005123 -0.001902 -0.001307 -0.001087 1Cr 1f+3 0.002450 -0.004146 -0.005306 -0.003895 0.002262 0.003414 1Cr 1f-3 0.000960 -0.002141 0.001023 -0.002070 -0.002490 -0.007577 2C 1s -0.003382 -0.010330 0.006540 -0.013655 -0.006254 0.003155 2C 2s -0.008156 -0.030864 0.020270 -0.039393 -0.018586 0.009899 2C 3s -0.026935 0.067664 -0.047651 0.041101 0.019103 -0.019826 2C 4s 0.529577 0.854233 -0.612908 1.528952 0.654935 -0.340099 2C 5s -6.662035 -0.501105 0.040820 0.361441 1.374142 -0.840624 2C 1pz -0.090663 -0.023006 0.015445 -0.036990 -0.021477 -0.010549 2C 1px 0.007253 -0.039878 -0.011110 0.023766 -0.009106 0.039902 2C 1py -0.004779 0.004012 0.010801 -0.032780 -0.012078 0.020817 2C 2pz -0.692781 -0.394661 0.323021 -0.515606 -0.329987 0.013338 2C 2px 0.143078 -0.386661 0.059138 0.041657 -0.117757 0.279281 2C 2py 0.089574 -0.256615 0.241526 -0.459934 -0.304879 0.191597 2C 3pz -1.251966 0.193980 0.021638 0.012743 0.348057 -0.613754 2C 3px 0.440952 -0.024226 -0.047615 0.405624 -0.759492 -0.073475 2C 3py -0.803520 -0.519429 -0.145945 0.527688 0.353777 0.413851 2C 1dz2 0.004629 -0.002897 0.003395 -0.003485 -0.005498 -0.001289 2C 1dxz 0.000068 0.002281 0.003218 -0.006430 -0.002396 -0.005304 2C 1dyz -0.004520 -0.006626 0.000924 -0.002369 0.000559 0.004187 2C 1dx2y2 0.006733 0.006713 -0.000006 -0.000454 -0.003705 -0.001700 2C 1dxy -0.000615 0.001190 0.001361 0.000953 -0.001307 -0.001405 2C 2dz2 0.123257 0.075523 0.356719 -0.272735 -0.202591 -0.037027 2C 2dxz -0.048329 -0.023369 -0.001303 -0.121949 -0.135331 0.025904 2C 2dyz -0.185120 -0.220931 -0.060856 -0.096057 0.064906 0.110894 2C 2dx2y2 0.304554 0.156020 -0.062776 0.173639 0.056098 0.154912 2C 2dxy 0.116732 -0.036927 -0.143032 0.231388 -0.126487 0.101045 2C 1f0 0.006913 0.004870 -0.000380 0.004278 0.006371 0.007607 2C 1f+1 0.005797 0.005681 -0.005155 0.011857 0.004880 0.001597 2C 1f-1 -0.007116 -0.005268 -0.004215 -0.000275 0.000643 -0.001147 2C 1f+2 -0.007991 -0.018243 0.009500 -0.021311 -0.009760 0.007686 2C 1f-2 -0.002673 0.001614 -0.002182 0.000492 0.001053 -0.001578 2C 1f+3 -0.001752 0.002289 0.002787 -0.008810 -0.001347 -0.001184 2C 1f-3 0.000259 -0.007709 0.005254 -0.010480 -0.007888 0.007754 3C 1s 0.002710 -0.003445 0.000314 -0.009983 0.001492 0.002177 3C 2s 0.007197 -0.010431 0.001028 -0.027668 0.003894 0.005726 3C 3s -0.010561 0.034766 -0.031335 0.019181 -0.013461 -0.017406 3C 4s -0.515089 0.094694 0.466929 1.156492 -0.506039 -0.270303 3C 5s 6.252219 -0.555361 -3.633611 3.176127 4.592282 0.192036 3C 1pz 0.072938 -0.023598 -0.020357 -0.011899 0.055114 0.008069 3C 1px 0.004688 -0.029736 0.004999 0.028607 -0.034948 -0.036423 3C 1py -0.039469 -0.020445 0.025466 0.033304 -0.029121 -0.017642 3C 2pz 0.582216 -0.258273 -0.176647 -0.271956 0.388429 0.106687 3C 2px -0.129657 -0.229292 0.050889 0.192642 -0.359947 -0.248648 3C 2py -0.341947 -0.084288 -0.008792 0.339717 -0.279822 -0.194434 3C 3pz 0.617332 -0.016129 -0.606500 0.731949 1.036511 0.376045 3C 3px 0.331321 -0.138307 -0.065933 0.761022 -0.544618 0.021264 3C 3py -1.238117 0.550995 0.247541 -0.456447 -0.560403 0.473993 3C 1dz2 -0.005475 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-0.003662 -0.001325 3C 1f-3 -0.000323 0.006819 -0.003178 -0.004662 0.005308 -0.000229 4C 1s -0.012324 -0.010561 0.004090 -0.002142 -0.003626 -0.000464 4C 2s -0.028029 -0.027072 0.008697 -0.006537 -0.008978 -0.000808 4C 3s 0.132609 0.091600 0.038294 0.122353 0.050016 0.025936 4C 4s -0.401122 0.364306 -0.618501 -0.750729 -0.042182 -0.268067 4C 5s 0.766413 0.295887 0.664397 -1.278182 -1.606596 0.298247 4C 1pz 0.100976 0.052551 -0.066627 0.102453 0.031714 -0.000181 4C 1px -0.036063 0.068096 0.091840 -0.063449 0.037906 -0.120064 4C 1py 0.006195 0.079942 0.020137 0.013094 0.022156 0.026460 4C 2pz -0.005604 -0.061192 -0.099357 -0.294251 -0.132880 0.036160 4C 2px -0.074556 0.252325 0.274463 0.031080 0.136055 -0.223685 4C 2py -0.062225 0.121400 -0.032581 -0.114010 0.001455 -0.099306 4C 3pz -4.144849 -1.269846 0.601885 0.360648 -0.487337 0.333155 4C 3px -1.006253 0.099595 0.919942 -1.438456 1.447494 0.531135 4C 3py -2.322787 -0.196697 0.380313 -0.608083 -0.634125 -1.057195 4C 1dz2 -0.017532 -0.008642 -0.011358 0.008662 0.003432 -0.002325 4C 1dxz -0.008611 -0.001862 0.000135 0.004441 0.010878 -0.000888 4C 1dyz -0.001135 0.003975 0.003693 -0.002633 -0.002341 -0.000069 4C 1dx2y2 0.000501 -0.001787 -0.011996 -0.003597 0.004877 -0.000949 4C 1dxy -0.000812 0.001270 -0.001994 -0.003617 0.004787 -0.001544 4C 2dz2 0.088970 0.004352 0.095834 0.011796 0.110046 0.147326 4C 2dxz 0.133680 -0.083736 -0.054283 0.214649 0.113469 0.174536 4C 2dyz 0.178915 0.152637 -0.119739 0.086348 0.062362 -0.116665 4C 2dx2y2 -0.327805 -0.058460 0.046807 -0.084787 0.045690 0.144957 4C 2dxy -0.005423 0.011041 -0.025818 -0.013214 -0.049213 -0.005090 4C 1f0 0.003974 -0.004741 -0.004637 0.010140 0.000959 0.004145 4C 1f+1 0.007018 -0.004458 0.001781 0.010516 0.008399 -0.003452 4C 1f-1 0.000896 -0.002961 0.004984 -0.002856 -0.000461 0.002542 4C 1f+2 -0.016120 -0.003682 -0.002345 -0.014980 0.001246 -0.004910 4C 1f-2 0.001938 -0.000274 0.009165 -0.003762 0.000331 -0.000640 4C 1f+3 -0.006089 -0.003333 0.000974 -0.010088 0.000029 -0.008682 4C 1f-3 0.013429 0.003401 0.011095 0.001445 0.001206 0.003710 5C 1s 0.013302 -0.011958 -0.005129 0.009851 0.011106 -0.001612 5C 2s 0.030692 -0.030216 -0.012910 0.022625 0.027062 -0.004040 5C 3s -0.093510 0.098578 0.122814 0.048871 -0.130699 -0.009068 5C 4s -0.080965 0.286621 -0.475544 -0.917878 0.402274 0.202223 5C 5s -1.224645 0.971709 0.537375 -2.489362 -1.184579 0.322061 5C 1pz -0.078440 0.033111 0.048465 0.005910 -0.066907 0.022224 5C 1px -0.017307 0.021712 -0.014747 -0.057338 0.072255 0.073011 5C 1py 0.041817 -0.070740 -0.033022 -0.036996 0.064177 0.049419 5C 2pz 0.017957 0.006188 -0.079803 -0.195452 0.104089 -0.009504 5C 2px -0.115231 0.243394 -0.193466 -0.115420 0.054404 0.132924 5C 2py 0.003181 -0.094304 0.033706 0.299025 -0.053490 -0.074209 5C 3pz 3.020314 -0.697229 -1.408663 1.558820 0.707868 -0.931311 5C 3px 1.766239 -0.924294 -0.081001 -0.843951 1.902880 -0.361845 5C 3py -3.369975 0.564347 1.412139 -2.239193 -1.760364 -0.807341 5C 1dz2 0.011914 -0.005008 0.008189 -0.000150 -0.007035 0.006356 5C 1dxz 0.008371 -0.002349 0.006141 -0.000478 -0.001294 0.000363 5C 1dyz -0.007555 0.001376 0.001598 -0.001148 -0.002428 -0.001230 5C 1dx2y2 -0.006223 -0.002191 0.009565 -0.015429 -0.004088 0.003559 5C 1dxy -0.004289 0.004453 0.001901 -0.001295 -0.005945 0.000599 5C 2dz2 0.029545 -0.128936 -0.046757 0.060547 0.069213 -0.203000 5C 2dxz -0.122226 -0.011171 0.043282 0.099851 -0.231420 -0.239222 5C 2dyz 0.053758 -0.031366 0.064323 0.146214 0.066543 0.048127 5C 2dx2y2 0.218782 0.047418 -0.200367 -0.050846 0.054923 -0.168261 5C 2dxy 0.205840 -0.102822 0.080807 -0.122678 0.067789 -0.023969 5C 1f0 -0.003960 0.003826 0.004347 0.009330 -0.006674 -0.000948 5C 1f+1 0.002003 -0.010522 0.016654 0.003748 -0.004211 0.004521 5C 1f-1 -0.004245 0.003454 -0.000940 0.001912 -0.002055 0.000560 5C 1f+2 -0.001678 -0.005004 -0.006334 -0.005446 0.005566 -0.000670 5C 1f-2 0.008280 -0.004385 -0.002841 -0.011645 0.010966 0.004018 5C 1f+3 -0.005727 -0.005800 0.006797 0.006503 0.003559 0.000132 5C 1f-3 0.009561 -0.003905 -0.003901 -0.016783 0.007578 0.009592 6C 1s 0.012540 0.012817 -0.008357 -0.008749 -0.011190 0.004094 6C 2s 0.028811 0.031658 -0.020360 -0.019927 -0.027285 0.009794 6C 3s -0.079792 -0.061411 0.096670 -0.065354 0.127753 -0.023417 6C 4s -0.142550 -0.589859 -0.084456 0.966465 -0.341798 -0.081982 6C 5s -1.134697 -0.897818 1.389715 2.408246 1.059753 -0.617251 6C 1pz 0.074026 0.030383 -0.046287 0.014403 -0.070206 0.002190 6C 1px 0.025437 0.019601 -0.003122 -0.055502 0.047081 -0.078385 6C 1py -0.031946 -0.062635 0.025519 -0.041480 0.047548 -0.058015 6C 2pz -0.016806 0.047511 0.003936 -0.219920 0.100037 0.032961 6C 2px 0.131970 0.261243 0.164999 -0.115494 0.013912 -0.127434 6C 2py -0.005559 -0.139046 0.056248 0.309801 -0.026212 0.015124 6C 3pz -2.890496 -0.687889 1.837789 1.274128 0.893737 0.453278 6C 3px -1.597681 -1.055311 0.075507 -0.883495 1.953678 -0.075925 6C 3py 3.209740 0.555383 -1.913388 -1.918609 -1.397734 1.403880 6C 1dz2 0.010983 0.006919 0.006986 -0.002185 0.008639 0.002432 6C 1dxz 0.007664 0.003704 0.004376 -0.000710 0.001465 0.000642 6C 1dyz -0.006886 -0.000022 0.001652 0.001072 0.001701 -0.000674 6C 1dx2y2 -0.007246 0.001314 0.012530 0.012635 0.004782 -0.001349 6C 1dxy -0.003968 -0.005840 0.002728 0.000766 0.006066 -0.001517 6C 2dz2 0.034856 0.151027 -0.061702 -0.041118 -0.119796 -0.140114 6C 2dxz -0.116302 0.006500 -0.008035 -0.113444 0.152665 -0.241897 6C 2dyz 0.053427 0.067630 0.013127 -0.145170 -0.045477 0.100128 6C 2dx2y2 0.213585 -0.050129 -0.174504 0.084659 -0.110351 -0.162366 6C 2dxy 0.179629 0.110260 0.104009 0.118804 -0.070856 -0.039508 6C 1f0 0.003449 0.002941 -0.001335 0.010199 -0.006395 0.000854 6C 1f+1 -0.001481 -0.013663 -0.013249 0.006199 -0.005846 -0.004140 6C 1f-1 0.003868 0.003871 0.001573 0.001858 -0.002123 -0.001094 6C 1f+2 0.002180 -0.003855 0.004555 -0.006172 0.005741 0.000436 6C 1f-2 -0.007072 -0.001614 -0.002414 -0.012163 0.009738 -0.001463 6C 1f+3 0.004715 -0.008907 -0.003649 0.006335 0.002724 -0.004977 6C 1f-3 -0.008176 -0.001703 -0.001228 -0.016521 0.004902 -0.006169 7C 1s -0.014082 0.009307 0.003751 0.000773 0.003245 -0.005155 7C 2s -0.032268 0.023599 0.008081 0.003407 0.008260 -0.011732 7C 3s 0.129136 -0.037713 0.048649 -0.118122 -0.054949 -0.006195 7C 4s -0.229216 -0.661056 -0.702774 0.849795 0.074610 0.309420 7C 5s 1.012220 -0.010274 0.629377 1.152572 1.704247 0.779495 7C 1pz -0.106484 0.033509 0.076232 0.090289 0.036766 -0.004335 7C 1px 0.032017 0.067650 -0.096260 -0.048364 0.066964 0.086416 7C 1py -0.011703 0.070043 -0.025175 0.015541 0.016756 -0.025194 7C 2pz -0.016196 -0.013377 0.090659 -0.326258 -0.165629 -0.109204 7C 2px 0.062406 0.251954 -0.280194 0.096891 0.196530 0.172489 7C 2py 0.043382 0.146935 0.030474 -0.118525 0.019674 0.033941 7C 3pz 4.431389 -0.711195 -0.460198 0.481968 -0.597628 0.507854 7C 3px 0.903773 0.057960 -0.944418 -1.347379 1.144849 -1.142320 7C 3py 2.374088 0.114371 -0.302543 -0.568685 -0.352475 1.432550 7C 1dz2 -0.018643 0.007242 -0.013226 -0.007540 -0.004277 -0.002126 7C 1dxz -0.009065 0.002890 -0.000428 -0.004492 -0.010976 0.000921 7C 1dyz -0.001125 -0.005459 0.004240 0.002444 0.002525 -0.001957 7C 1dx2y2 0.001081 0.000464 -0.012846 0.005271 -0.004345 0.004790 7C 1dxy 0.000326 -0.001291 -0.002228 0.003594 -0.004970 0.001776 7C 2dz2 0.093679 0.005783 0.108621 -0.026627 -0.062625 0.179832 7C 2dxz 0.109348 0.104981 -0.052068 -0.210542 -0.073436 0.133981 7C 2dyz 0.194863 -0.168258 -0.126487 -0.075865 -0.087583 -0.048766 7C 2dx2y2 -0.324539 0.018445 0.025816 0.081223 0.015257 0.210578 7C 2dxy 0.006771 -0.023196 -0.024044 -0.002787 0.037549 -0.010548 7C 1f0 -0.002674 -0.006729 0.005036 0.009212 0.000666 -0.000735 7C 1f+1 -0.005089 -0.008425 -0.002678 0.010232 0.010352 0.007310 7C 1f-1 -0.000182 -0.004262 -0.006206 -0.002781 -0.001221 -0.000936 7C 1f+2 0.014227 0.000357 0.003961 -0.015024 0.000772 -0.004488 7C 1f-2 -0.001682 -0.000708 -0.010469 -0.001814 0.000575 0.001308 7C 1f+3 0.005561 -0.002649 -0.001107 -0.010317 0.001994 0.005183 7C 1f-3 -0.012737 -0.000301 -0.012769 0.001941 0.000565 0.000866 8C 1s 0.002304 0.003771 0.002615 0.010223 -0.001029 0.001405 8C 2s 0.006157 0.011616 0.007178 0.028453 -0.002628 0.004181 8C 3s -0.010091 -0.050474 -0.028698 -0.017586 0.006684 -0.029874 8C 4s -0.457879 -0.009556 0.141768 -1.239769 0.427013 -0.191696 8C 5s 5.887544 0.315332 -4.470980 -2.626214 -4.198418 1.677817 8C 1pz -0.067133 -0.024420 0.016100 -0.015889 0.049758 -0.014045 8C 1px -0.005858 -0.032143 0.003335 0.027289 -0.020793 0.040933 8C 1py 0.037038 -0.024063 -0.019965 0.038348 -0.021568 0.022231 8C 2pz -0.542043 -0.309423 0.105279 -0.320387 0.342205 -0.143073 8C 2px 0.108628 -0.266602 0.021193 0.184915 -0.267170 0.253483 8C 2py 0.317042 -0.078975 0.067832 0.371109 -0.200568 0.247071 8C 3pz -0.599340 0.026725 0.730853 0.617326 0.871194 -0.697035 8C 3px -0.334573 -0.151971 0.259374 0.697096 -0.570373 -0.048869 8C 3py 1.139476 0.529224 -0.456712 -0.432996 -0.649202 -0.250748 8C 1dz2 -0.005050 -0.002154 -0.002088 -0.002503 -0.002173 0.006007 8C 1dxz -0.001885 -0.003203 0.001424 0.002369 -0.000495 0.004456 8C 1dyz -0.000540 -0.001997 0.001517 0.002763 0.000451 -0.000829 8C 1dx2y2 -0.003529 -0.005584 -0.000495 -0.001453 0.000375 0.004625 8C 1dxy -0.003890 -0.003403 0.000735 -0.003939 0.002438 -0.002349 8C 2dz2 -0.076999 -0.112170 -0.126655 -0.024946 -0.254041 0.140126 8C 2dxz 0.068680 -0.171686 -0.026831 0.117979 -0.072305 -0.012340 8C 2dyz -0.002302 -0.033791 0.026757 -0.027241 -0.040508 0.063383 8C 2dx2y2 -0.117897 -0.144545 -0.058767 -0.289227 0.120547 -0.156783 8C 2dxy -0.171993 -0.023511 0.206739 0.032462 0.126499 -0.078096 8C 1f0 0.010102 0.004848 -0.005474 0.005057 -0.008927 0.009388 8C 1f+1 -0.001475 -0.003034 0.004879 -0.000031 0.002811 0.002802 8C 1f-1 0.001665 0.000423 0.000348 0.006536 -0.001299 -0.005246 8C 1f+2 -0.001274 -0.002658 0.000807 -0.010637 -0.000126 -0.001019 8C 1f-2 -0.001398 -0.003164 -0.003488 -0.015865 -0.001048 0.001007 8C 1f+3 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0.039521 0.017048 0.099831 0.027860 0.437880 3C 2dyz -0.063374 -0.098958 -0.042932 -0.070806 0.044647 0.194222 3C 2dx2y2 0.037852 0.165614 -0.127293 -0.044479 -0.273444 0.211528 3C 2dxy 0.069598 -0.111676 0.082472 -0.148149 -0.013616 -0.130232 3C 1f0 0.004452 -0.000818 -0.001836 -0.010035 -0.006844 0.005462 3C 1f+1 0.002922 0.005911 0.003766 0.004128 0.000050 -0.010801 3C 1f-1 0.000703 0.003822 -0.003730 -0.002081 0.000449 -0.004603 3C 1f+2 0.002728 0.004894 0.008379 0.005335 0.009710 -0.014540 3C 1f-2 0.001967 0.018501 0.021336 0.020589 0.017082 -0.020215 3C 1f+3 -0.001457 0.002051 0.000168 0.004729 0.002887 0.003624 3C 1f-3 -0.000625 0.002014 0.003782 0.002791 0.001401 0.010713 4C 1s -0.002671 -0.021231 -0.008255 -0.013672 0.007785 -0.010442 4C 2s -0.004122 -0.049397 -0.019947 -0.033053 0.016695 -0.023689 4C 3s -0.100486 0.082360 0.070706 0.103792 0.233457 0.108200 4C 4s 0.346635 0.584819 -0.036317 0.010660 -2.189145 -0.546133 4C 5s 2.384983 1.758614 2.940449 2.307364 -3.831745 1.639621 4C 1pz -0.027658 0.020894 0.018890 0.055671 0.060103 -0.022690 4C 1px -0.034039 0.057808 -0.013843 -0.039999 -0.063953 0.072126 4C 1py -0.038005 0.069922 -0.014975 0.000663 0.056505 0.021063 4C 2pz 0.144844 0.220285 0.005438 0.091495 -0.427242 -0.250652 4C 2px -0.018250 0.189192 -0.282914 -0.256439 0.097841 0.296209 4C 2py -0.033095 0.175253 -0.110209 0.009441 -0.232906 -0.025971 4C 3pz -1.922164 -3.924957 -2.383871 -1.486411 2.177643 -3.492038 4C 3px 0.152037 -0.115309 0.730488 -1.548375 -0.955605 1.138378 4C 3py -0.740313 -3.334541 -0.741334 -1.581987 0.367991 -1.517550 4C 1dz2 -0.014126 -0.006968 -0.003103 0.009751 -0.000093 -0.005876 4C 1dxz -0.004532 -0.003350 0.002692 -0.001729 0.005461 0.005020 4C 1dyz 0.001577 -0.004470 -0.009037 -0.011416 0.005145 -0.013062 4C 1dx2y2 -0.003023 0.009931 0.005906 0.009867 -0.015973 0.002683 4C 1dxy -0.001293 0.003909 -0.001848 -0.005731 -0.006715 0.005281 4C 2dz2 0.044042 0.287369 -0.016850 -0.068947 -0.016009 0.129108 4C 2dxz -0.008201 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1Cr 4s -0.082824 0.073527 -0.043144 0.029893 -0.000365 0.070179 1Cr 5s 0.917852 -1.739496 0.107151 -0.538685 -0.248747 -0.935889 1Cr 6s -0.205803 0.232273 -0.770702 -0.124211 -0.105641 0.873075 1Cr 1pz 0.004588 -0.001401 -0.001641 -0.008939 -0.002004 0.003180 1Cr 1px 0.012880 -0.002509 0.019958 0.000017 -0.000590 -0.008521 1Cr 1py -0.005543 -0.003316 0.002430 0.003503 0.014637 -0.005484 1Cr 2pz -0.016241 0.007409 0.001414 0.029193 0.007572 -0.008323 1Cr 2px -0.039109 0.008180 -0.065468 -0.000385 0.002975 0.021988 1Cr 2py 0.020150 0.010631 -0.005774 -0.012313 -0.050995 0.020201 1Cr 3pz 0.031443 -0.026606 0.072874 0.012833 -0.009430 -0.037302 1Cr 3px -0.056295 0.033661 -0.010305 0.007759 -0.007230 0.110932 1Cr 3py -0.037009 0.008310 -0.040182 0.019499 0.030679 -0.044959 1Cr 1dz2 -0.040879 0.081431 0.001316 0.029283 0.049241 0.015187 1Cr 1dxz -0.032457 -0.012621 -0.067810 -0.044826 -0.014924 0.007390 1Cr 1dyz 0.023229 0.012309 -0.033999 0.003276 0.033702 -0.021343 1Cr 1dx2y2 -0.040013 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0.695763 -0.844523 -0.605306 2C 5s -0.920689 3.069094 2.121498 0.186022 -2.659755 -0.414764 2C 1pz -0.058182 -0.084031 0.069125 0.029563 0.069990 -0.068747 2C 1px -0.038961 0.046296 -0.015205 -0.053331 0.039327 0.100279 2C 1py 0.077986 0.102777 0.070745 -0.101749 0.086952 0.087134 2C 2pz -0.376492 -0.983733 0.191624 0.453585 0.413694 -0.862424 2C 2px -0.580495 0.187497 0.236900 -0.422626 0.125850 0.516250 2C 2py 0.590910 0.615082 0.570693 -0.369062 0.572878 0.539996 2C 3pz -0.529979 0.540194 0.548222 0.299319 -0.314187 -0.146183 2C 3px -0.351952 0.620761 0.784197 -0.231701 0.080816 0.181085 2C 3py 0.106912 0.994965 0.470565 -0.168689 0.001712 -0.228678 2C 1dz2 0.001564 0.003351 0.002757 -0.007731 0.003888 0.005230 2C 1dxz 0.009266 -0.002093 0.001416 0.005671 0.001210 -0.010566 2C 1dyz 0.005063 0.005354 0.000285 -0.000667 0.002270 0.003945 2C 1dx2y2 0.018036 0.020798 0.005902 -0.014101 0.004249 0.018412 2C 1dxy -0.009097 -0.000372 0.001894 -0.002740 -0.002283 0.001054 2C 2dz2 -0.388562 -0.187404 0.428178 0.123268 0.305053 0.112928 2C 2dxz 0.335294 -0.275525 0.000152 0.361032 0.210014 -0.341392 2C 2dyz 0.258666 0.133417 0.558032 -0.395026 0.754236 0.120524 2C 2dx2y2 0.429156 0.823611 0.001563 -0.118113 -0.205221 0.655730 2C 2dxy -0.202595 -0.001256 -0.013946 -0.120637 0.123102 0.152017 2C 1f0 0.016655 0.023927 0.003920 -0.002949 0.000789 0.017446 2C 1f+1 -0.004711 0.014627 0.006389 -0.007779 -0.003334 0.015605 2C 1f-1 -0.005201 -0.013355 0.017261 -0.005378 0.028049 -0.008902 2C 1f+2 -0.002133 -0.012053 0.003092 -0.004349 0.015992 -0.005119 2C 1f-2 0.003196 -0.004558 0.006623 0.008133 0.003819 -0.008388 2C 1f+3 0.019257 0.001887 0.006472 0.010865 0.004263 -0.007066 2C 1f-3 0.005358 0.012382 0.018731 -0.018921 0.027565 0.022438 3C 1s -0.005072 -0.001900 0.000440 -0.008278 0.003463 0.002717 3C 2s -0.013381 -0.007081 0.008417 -0.017834 0.000217 0.013352 3C 3s -0.040691 0.148400 -0.163503 0.054330 0.105312 -0.104660 3C 4s 1.031387 -0.476188 -0.234486 -0.174796 0.611727 -0.263193 3C 5s 2.045887 -3.745751 -0.001303 0.275458 3.998567 -1.685896 3C 1pz -0.057952 -0.040890 0.093819 0.045642 -0.098893 0.034054 3C 1px -0.037478 0.064795 -0.085227 0.094154 -0.066829 0.040005 3C 1py -0.044704 0.003782 -0.043363 -0.114556 0.084378 -0.062752 3C 2pz -0.393826 -0.504339 0.664663 -0.021957 -0.877672 0.314761 3C 2px 0.135625 0.197572 -0.219093 0.728509 -0.297162 0.263050 3C 2py -0.375646 0.172437 -0.634732 -0.426824 0.677547 -0.430711 3C 3pz -0.335394 -0.568778 0.227074 0.362584 0.088623 0.112771 3C 3px 0.709454 0.061477 0.044281 0.666000 0.590829 -0.776856 3C 3py -0.560215 0.361974 -0.130997 -0.328043 -0.193417 -0.520192 3C 1dz2 -0.004055 -0.001888 -0.000245 0.006681 -0.006800 0.001803 3C 1dxz 0.010777 0.001869 0.004080 0.001595 0.005932 0.003533 3C 1dyz -0.003416 -0.004845 0.005535 -0.006797 -0.000524 0.002576 3C 1dx2y2 0.006888 0.004306 -0.006838 0.006046 0.006799 -0.008793 3C 1dxy 0.010411 0.006439 -0.007593 0.007954 0.001232 0.000478 3C 2dz2 -0.240896 -0.106728 0.281711 -0.015677 -0.066823 0.123890 3C 2dxz 0.243126 0.050760 0.402439 0.149811 -0.309959 0.255272 3C 2dyz -0.230689 -0.278529 -0.167108 -0.941521 0.657559 -0.392970 3C 2dx2y2 -0.001407 0.189165 -0.378678 -0.260081 0.547980 -0.351573 3C 2dxy 0.391567 0.191306 -0.338599 -0.102467 0.718323 -0.050096 3C 1f0 0.018603 0.014463 -0.020136 -0.006923 0.034997 -0.008515 3C 1f+1 -0.007780 0.004956 0.000069 0.016892 -0.014782 0.004210 3C 1f-1 -0.005762 -0.002532 -0.009841 -0.009593 0.011011 -0.008528 3C 1f+2 -0.006524 0.002651 0.001456 0.004987 -0.004153 0.004923 3C 1f-2 -0.008725 0.013476 0.001347 0.009902 -0.008536 0.010880 3C 1f+3 0.021257 0.015641 0.009071 0.039523 -0.026315 0.020275 3C 1f-3 0.006627 -0.002121 0.013280 -0.004259 0.003074 0.006530 4C 1s -0.006489 -0.000001 0.005761 -0.001453 -0.004141 -0.006354 4C 2s -0.015976 -0.000690 0.011471 -0.004003 -0.013484 -0.016236 4C 3s -0.007710 -0.042103 0.145153 0.096452 0.266685 -0.016028 4C 4s 0.663610 0.731165 -1.740097 -0.472718 -1.512194 0.869945 4C 5s 1.944041 -0.373938 -1.167257 -1.530561 2.863639 2.299821 4C 1pz 0.036683 -0.017887 -0.002504 -0.008461 0.037787 -0.042332 4C 1px -0.054671 0.015543 0.027756 -0.041701 0.033180 0.039042 4C 1py -0.024903 -0.013362 -0.000530 0.093269 -0.011270 0.024193 4C 2pz 0.085569 -0.423396 0.710862 -0.110698 0.637008 -0.269862 4C 2px -0.067729 0.360961 -0.714003 -0.088998 0.350326 0.595861 4C 2py -0.065473 -0.176630 0.079198 0.037981 0.429358 0.046835 4C 3pz -0.121205 2.623739 1.394320 0.068489 -1.354730 -0.726233 4C 3px 0.304132 1.035967 -2.508395 -0.380105 0.269622 1.758730 4C 3py -0.237383 1.484625 0.102054 0.218874 -0.612964 0.644007 4C 1dz2 0.002535 0.001443 0.009150 -0.002050 0.005177 -0.005571 4C 1dxz 0.004907 0.003330 -0.008014 0.000911 0.002086 0.001140 4C 1dyz -0.003728 0.006175 0.005218 -0.000932 0.000067 0.005902 4C 1dx2y2 0.008425 0.006795 -0.005860 -0.005476 -0.001262 0.006290 4C 1dxy -0.002210 0.001522 -0.009175 -0.002703 -0.002878 0.002779 4C 2dz2 -0.267533 -0.127538 0.036295 0.218143 -0.192011 -0.128980 4C 2dxz -0.030206 0.091294 -0.289010 0.127351 0.016593 0.188850 4C 2dyz 0.223890 0.118556 -0.010507 -0.271623 0.116074 0.210995 4C 2dx2y2 0.015539 -0.055362 -0.048707 0.091791 0.002321 0.150608 4C 2dxy -0.036654 0.014718 -0.189636 -0.040272 0.033401 0.086683 4C 1f0 -0.000079 -0.004714 0.000628 0.004766 0.006653 -0.010194 4C 1f+1 -0.004560 0.001971 0.006944 0.004122 0.010119 -0.000917 4C 1f-1 0.001276 -0.013466 0.017949 0.004999 0.013374 -0.011900 4C 1f+2 0.005395 0.003711 0.007199 -0.016634 -0.009077 0.005620 4C 1f-2 -0.004352 0.002922 -0.002456 -0.001277 0.006667 0.006508 4C 1f+3 -0.007449 -0.004368 0.011408 -0.002388 -0.001265 -0.003719 4C 1f-3 -0.010758 -0.003997 0.019898 0.005758 -0.004549 -0.009278 5C 1s -0.001152 -0.007438 0.001263 0.006017 0.002720 0.003256 5C 2s -0.005197 -0.019499 0.001162 0.010279 0.010973 0.006528 5C 3s 0.176042 0.011244 0.217494 0.223323 -0.350077 0.157349 5C 4s -1.066333 0.548909 -1.882085 -2.321943 2.325773 -1.876539 5C 5s -1.361252 4.375030 -1.185259 0.316091 -3.034540 -0.483809 5C 1pz 0.025214 -0.021124 -0.007155 0.009373 -0.034941 -0.049231 5C 1px 0.024368 0.013732 -0.008303 0.041989 -0.041166 0.045409 5C 1py -0.045648 0.015976 -0.053366 0.038456 0.023676 -0.015843 5C 2pz 0.290025 -0.100870 0.464243 0.425678 -0.595625 -0.066037 5C 2px -0.600707 0.609806 -0.410800 0.179271 -0.651087 0.897834 5C 2py -0.182651 0.013623 -0.523046 -0.482853 0.836708 -0.142848 5C 3pz 1.814419 -1.053794 0.163483 -0.285983 2.049624 -1.133065 5C 3px -2.158101 0.330626 -1.790211 -0.248391 -0.628624 2.968026 5C 3py -0.906052 1.385382 -0.075979 -0.133498 -2.142787 1.369297 5C 1dz2 0.011699 -0.006216 0.006773 -0.002681 -0.003866 0.001785 5C 1dxz 0.004857 -0.001957 -0.000276 0.003149 -0.003633 0.008179 5C 1dyz -0.003797 -0.002893 -0.000051 -0.005288 -0.002839 0.006323 5C 1dx2y2 -0.007993 0.009089 -0.010316 -0.009971 0.006020 0.001557 5C 1dxy 0.006258 0.001524 0.003901 -0.004098 0.006829 -0.010411 5C 2dz2 -0.044115 -0.195954 0.236279 -0.161423 0.109739 0.080592 5C 2dxz -0.155604 0.108151 -0.081900 -0.083440 0.043430 0.059793 5C 2dyz 0.037376 -0.249596 0.007698 -0.023682 -0.125419 0.115881 5C 2dx2y2 -0.190707 0.124332 -0.049624 -0.124956 -0.113425 0.068894 5C 2dxy 0.261728 -0.160611 0.218957 0.093039 0.010538 -0.240268 5C 1f0 -0.010860 0.003759 -0.008385 -0.006732 0.006892 0.005215 5C 1f+1 0.017273 -0.011789 0.012072 0.009547 -0.004604 0.000093 5C 1f-1 -0.005596 0.008542 -0.009822 -0.002008 0.006644 0.004186 5C 1f+2 -0.002223 0.005475 -0.012332 0.002589 0.016028 -0.008540 5C 1f-2 -0.000261 -0.002765 -0.006697 -0.006337 0.023386 -0.024190 5C 1f+3 0.017409 -0.011643 0.019060 0.015375 -0.010885 0.007695 5C 1f-3 -0.009318 0.010297 -0.011745 -0.004222 0.004620 -0.003312 6C 1s 0.001736 -0.004488 -0.003899 -0.009307 0.002857 -0.002319 6C 2s 0.006850 -0.013792 -0.008265 -0.019602 0.010925 -0.003158 6C 3s -0.238947 0.108540 -0.195346 -0.173405 -0.295279 -0.251010 6C 4s 1.530410 -0.579961 1.968006 2.202512 1.762410 2.505982 6C 5s 1.731623 4.243695 2.045408 1.774055 -2.850880 -0.585706 6C 1pz 0.023451 0.027880 -0.007037 0.012786 0.060949 -0.031759 6C 1px 0.027356 -0.026478 -0.012098 0.030309 0.022705 0.054035 6C 1py -0.053578 -0.025563 -0.051764 0.033199 -0.010884 -0.020086 6C 2pz 0.415455 -0.112110 0.477132 0.355914 0.661569 0.129534 6C 2px -0.714912 -0.668311 -0.465459 -0.049008 0.238868 1.047763 6C 2py -0.315658 0.245463 -0.532153 -0.367059 -0.803562 -0.399944 6C 3pz 1.869679 1.274446 0.462470 0.354761 -1.367643 -1.872556 6C 3px -2.218575 -0.305184 -1.582612 -0.153739 -0.722815 2.979990 6C 3py -0.910806 -1.446897 -0.447267 -0.898137 1.422034 2.169053 6C 1dz2 -0.012164 -0.006833 -0.007266 0.000976 -0.004050 -0.003421 6C 1dxz -0.005385 -0.000289 -0.000412 -0.003931 -0.000316 -0.008654 6C 1dyz 0.002008 -0.003779 -0.000996 0.003497 0.000399 -0.007807 6C 1dx2y2 0.010414 0.004217 0.011229 0.011958 0.007328 0.000171 6C 1dxy -0.007018 -0.000077 -0.003443 0.004448 0.002729 0.011943 6C 2dz2 -0.028524 -0.211739 -0.272380 0.066248 0.137348 -0.033180 6C 2dxz 0.149502 0.093842 0.091023 0.095847 0.107858 -0.035567 6C 2dyz -0.029784 -0.256159 -0.060977 -0.087542 -0.082636 -0.150935 6C 2dx2y2 0.226288 0.079566 0.074469 0.170228 -0.045183 -0.095014 6C 2dxy -0.298206 -0.121638 -0.219927 -0.122904 -0.097958 0.243648 6C 1f0 -0.012620 -0.000003 -0.008097 -0.005629 -0.009373 0.002727 6C 1f+1 0.021053 0.007802 0.013014 0.012488 0.006374 0.000927 6C 1f-1 -0.008591 -0.006857 -0.011307 -0.004128 -0.009498 0.001015 6C 1f+2 -0.005908 -0.003917 -0.014178 0.000862 -0.012310 -0.014188 6C 1f-2 -0.001044 0.006517 -0.006817 -0.004652 -0.013213 -0.030022 6C 1f+3 0.022985 0.004099 0.020248 0.017274 0.009912 0.009705 6C 1f-3 -0.014097 -0.007015 -0.013961 -0.008483 -0.003821 -0.004605 7C 1s 0.004618 0.000587 -0.006825 0.001493 -0.005389 0.004521 7C 2s 0.010909 0.000207 -0.014296 0.003730 -0.016543 0.010348 7C 3s 0.058903 0.028739 -0.162267 -0.100263 0.243895 0.116386 7C 4s -0.872302 0.068162 2.029656 0.652355 -1.266991 -1.421521 7C 5s -2.115582 -0.858578 1.242824 0.936890 3.658789 -0.935689 7C 1pz 0.026034 0.027322 -0.002167 -0.003084 -0.014751 -0.052096 7C 1px -0.051084 -0.004467 0.026441 -0.042999 -0.046437 0.025064 7C 1py -0.033853 -0.018110 -0.002459 0.088101 0.011280 0.028801 7C 2pz -0.057936 0.281756 0.788497 0.008997 -0.510198 -0.530335 7C 2px 0.092289 -0.282504 -0.663720 -0.101737 -0.654841 0.405103 7C 2py -0.089332 0.087423 0.159853 0.123099 -0.455082 -0.136454 7C 3pz -0.094500 -2.389531 0.992676 -1.031514 1.842086 -0.242852 7C 3px 0.565030 -0.849013 -2.384167 -0.520911 -1.394060 1.394519 7C 3py -0.007547 -1.439450 0.036559 -0.273210 0.351106 0.783735 7C 1dz2 -0.000521 0.001543 -0.008092 0.003619 0.002299 0.007453 7C 1dxz -0.004991 0.003503 0.007403 -0.000063 0.004091 -0.000020 7C 1dyz 0.001787 0.006475 -0.004324 0.003053 0.002429 -0.005234 7C 1dx2y2 -0.008960 0.003425 0.007533 0.007097 0.001344 -0.005650 7C 1dxy 0.001707 -0.000526 0.009518 0.002901 -0.000853 -0.003014 7C 2dz2 0.322977 -0.037733 -0.038541 -0.230043 -0.251988 0.044706 7C 2dxz -0.057557 0.112190 0.245002 -0.140611 0.110377 -0.183272 7C 2dyz -0.265657 0.035740 0.027401 0.263753 0.219400 -0.139348 7C 2dx2y2 -0.064229 -0.028072 0.042274 -0.128083 0.042435 -0.152653 7C 2dxy 0.049266 -0.014688 0.198358 0.039729 0.082132 -0.044617 7C 1f0 -0.002632 0.002710 0.002759 0.005995 -0.002543 -0.012104 7C 1f+1 -0.004945 -0.005078 0.007992 0.003016 -0.009762 -0.004477 7C 1f-1 -0.002762 0.007169 0.020115 0.007693 -0.008138 -0.016381 7C 1f+2 0.005849 0.002456 0.003388 -0.017851 0.006847 0.008319 7C 1f-2 -0.002856 -0.002969 -0.002295 -0.001330 -0.009593 0.003394 7C 1f+3 -0.010218 0.003541 0.010342 -0.002107 0.003266 -0.002891 7C 1f-3 -0.014804 -0.000423 0.019425 0.004118 0.009388 -0.006527 8C 1s 0.003843 -0.003891 -0.001059 0.006602 0.005083 -0.002336 8C 2s 0.007769 -0.009309 -0.010845 0.013510 0.006680 -0.015213 8C 3s 0.089446 0.135546 0.195465 0.000888 0.067680 0.145853 8C 4s -0.790076 -0.704220 0.215099 -0.061213 0.454122 0.534550 8C 5s -2.095632 -3.740564 -0.785266 -2.145702 2.963056 3.169777 8C 1pz -0.029109 0.007598 0.103446 0.051403 0.088544 0.067128 8C 1px -0.069516 -0.085315 -0.099208 0.059971 0.048956 0.050109 8C 1py -0.067015 0.049406 -0.051694 -0.105131 -0.067619 -0.086110 8C 2pz -0.169777 0.367714 0.794083 0.121043 0.761301 0.646881 8C 2px -0.009295 -0.381796 -0.304961 0.556823 0.238186 0.265439 8C 2py -0.597629 0.121080 -0.707402 -0.427044 -0.522103 -0.636456 8C 3pz -0.226318 0.369931 0.371906 0.594362 -0.104265 0.044409 8C 3px 0.548631 -0.159108 -0.001244 0.640701 -0.161027 -1.055247 8C 3py -0.676975 -0.211250 -0.276961 -0.521696 0.291212 -0.381590 8C 1dz2 0.003689 0.000891 -0.000493 -0.006640 -0.006449 -0.004413 8C 1dxz -0.013131 0.003476 -0.004255 -0.001538 0.006908 -0.001467 8C 1dyz 0.000675 -0.005783 -0.007114 0.003951 0.000706 -0.003542 8C 1dx2y2 -0.003959 0.004087 0.008368 -0.004140 0.002677 0.011174 8C 1dxy -0.007870 0.007958 0.008842 -0.005041 0.001599 0.000911 8C 2dz2 0.139504 -0.041384 -0.303574 -0.016983 0.004743 -0.137761 8C 2dxz -0.399650 0.211863 -0.433095 -0.112788 -0.192658 -0.351877 8C 2dyz 0.231349 -0.627765 0.094849 0.701419 0.544880 0.522457 8C 2dx2y2 0.151944 0.017153 0.436032 0.270389 0.453755 0.546312 8C 2dxy -0.297226 0.081904 0.393815 0.123349 0.696235 0.326997 8C 1f0 0.011735 -0.007809 -0.023697 -0.009600 -0.032469 -0.021716 8C 1f+1 -0.008943 -0.010597 -0.001780 0.012185 0.013607 0.007463 8C 1f-1 -0.009062 0.008184 -0.009857 -0.007381 -0.007809 -0.011100 8C 1f+2 -0.004582 -0.005274 0.001532 0.003181 0.002651 0.006582 8C 1f-2 -0.006814 -0.018822 -0.000153 0.003462 0.003779 0.013169 8C 1f+3 0.023447 -0.031560 0.006274 0.028558 0.019690 0.025237 8C 1f-3 0.013251 0.000016 0.015111 -0.002271 -0.006171 0.005844 9C 1s -0.002137 -0.003805 0.003663 -0.002924 -0.003627 -0.000240 9C 2s -0.003876 -0.012255 0.003881 -0.010242 -0.003884 0.005667 9C 3s -0.027608 0.044464 0.066025 0.106195 0.026570 -0.118374 9C 4s 0.417349 0.094233 0.257523 -0.506850 -1.227540 0.172305 9C 5s 0.873013 2.936038 -1.754139 1.237995 -2.935321 -0.624073 9C 1pz -0.079090 0.050944 0.099555 0.059417 -0.042353 -0.089657 9C 1px -0.009060 -0.027666 -0.014974 -0.050624 -0.082207 0.080353 9C 1py 0.090865 -0.086332 0.058074 -0.132177 -0.135337 0.034445 9C 2pz -0.582248 0.699944 0.463664 0.772236 -0.056468 -0.923517 9C 2px -0.468848 -0.088524 0.205958 -0.419506 -0.341685 0.441177 9C 2py 0.682052 -0.623894 0.473385 -0.585632 -0.850576 0.199373 9C 3pz -0.575986 -0.685008 0.533637 0.023324 0.359758 -0.052841 9C 3px -0.163955 -0.503498 0.678531 -0.389752 -0.038763 0.163532 9C 3py 0.086402 -0.910117 0.319867 -0.566690 0.085784 -0.288582 9C 1dz2 -0.003365 0.001500 -0.002623 0.007842 0.006676 -0.003156 9C 1dxz -0.005603 0.000360 -0.001571 -0.004615 -0.002590 0.011215 9C 1dyz -0.005710 0.005459 0.001199 0.002749 0.004137 -0.002053 9C 1dx2y2 -0.021717 0.015510 -0.000689 0.021097 0.011995 -0.013964 9C 1dxy 0.008680 -0.002083 -0.001316 0.002137 -0.002919 -0.002576 9C 2dz2 0.398450 -0.005987 -0.492787 -0.186385 0.359632 0.020237 9C 2dxz -0.266065 -0.104400 -0.096402 -0.430849 0.079229 0.410895 9C 2dyz -0.226958 0.160711 -0.569532 0.423255 0.850675 0.239703 9C 2dx2y2 -0.589666 0.717491 0.208162 0.424520 0.060988 -0.647483 9C 2dxy 0.114834 -0.057791 -0.017840 0.053757 0.161411 -0.124011 9C 1f0 0.020594 -0.022693 -0.001901 -0.012384 -0.008423 0.014016 9C 1f+1 -0.001410 -0.010802 0.001989 -0.012933 -0.001851 0.015680 9C 1f-1 -0.009039 0.009193 0.022689 0.000197 -0.025119 -0.019453 9C 1f+2 -0.004146 0.009081 0.008006 0.001835 -0.015978 -0.011712 9C 1f-2 0.000449 0.000445 0.007829 0.008047 0.000036 -0.009691 9C 1f+3 0.015666 -0.007652 0.005750 0.006963 -0.002118 -0.010295 9C 1f-3 0.008942 -0.011919 0.018214 -0.020447 -0.038543 0.008237 10H 1s 0.008120 0.013570 -0.014534 -0.023949 0.006983 0.035343 10H 2s 0.386881 -1.548065 -0.056093 0.771191 0.596132 -1.486932 10H 3s 0.008425 -0.174791 -0.472564 0.099279 0.092148 0.188147 10H 1pz 0.002825 -0.059167 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0.289832 0.046183 -0.360459 -0.267285 2C 1f0 -0.016963 0.002708 -0.005743 -0.009660 0.010145 0.004078 2C 1f+1 0.001284 0.008313 -0.005707 -0.004733 -0.004818 -0.014123 2C 1f-1 -0.020130 0.012646 0.007771 0.037298 -0.035527 0.015873 2C 1f+2 -0.015474 -0.000374 0.004879 0.013265 -0.009465 0.010819 2C 1f-2 -0.005729 -0.000192 0.002190 0.004501 -0.001497 0.011686 2C 1f+3 -0.018962 -0.001792 -0.003303 -0.002428 0.014328 0.022792 2C 1f-3 -0.035088 0.013392 0.000832 0.019983 -0.030119 -0.001625 3C 1s 0.000837 -0.001998 0.001381 -0.003000 0.000073 0.000232 3C 2s 0.003411 -0.000449 0.006575 -0.001871 0.004154 0.004475 3C 3s -0.072752 -0.100952 -0.090049 -0.122811 -0.049372 -0.069382 3C 4s -0.067256 -0.037242 -0.412952 0.306299 -0.123512 -0.262167 3C 5s 1.283033 -2.514573 -0.553040 -3.303010 -2.430374 -1.141354 3C 1pz 0.006475 0.051942 -0.001465 0.019645 0.089179 0.097400 3C 1px -0.038942 -0.016260 -0.073550 0.072646 0.031569 0.028425 3C 1py -0.035783 -0.018769 -0.085256 -0.062150 0.063560 0.032510 3C 2pz 0.486025 0.496175 0.185389 0.587986 0.408035 0.611753 3C 2px -0.373873 0.131203 -0.956767 0.598721 0.508402 0.170932 3C 2py -0.101099 -0.213184 -0.702149 -0.488360 0.062242 -0.011249 3C 3pz -0.245194 -0.175274 0.060822 -0.250229 0.251624 0.327499 3C 3px -0.052940 0.026173 -0.626087 -0.397523 0.100607 -0.153412 3C 3py -0.479630 -0.085336 -0.498151 -0.093888 0.835151 0.461014 3C 1dz2 0.004633 0.002217 0.002136 0.004601 -0.000815 0.001949 3C 1dxz 0.000541 -0.003908 0.016895 -0.004847 -0.014931 -0.014036 3C 1dyz 0.005073 0.000118 0.009245 -0.002835 -0.003345 0.002005 3C 1dx2y2 -0.000480 -0.004678 -0.002970 -0.002717 -0.007067 -0.008319 3C 1dxy -0.005367 -0.005432 0.004533 0.000219 -0.009569 -0.009983 3C 2dz2 -0.358675 -0.049341 -0.046789 -0.133959 0.467694 0.305747 3C 2dxz -0.047913 0.069565 0.811129 0.045389 -0.215290 -0.138128 3C 2dyz 0.338200 -0.303762 0.285670 -0.625365 -0.379273 -0.149878 3C 2dx2y2 -0.364045 -0.390575 -0.083261 -0.492048 -0.038663 -0.144452 3C 2dxy -0.364298 -0.437333 -0.126442 -0.380809 -0.311008 -0.497542 3C 1f0 -0.019265 -0.022327 0.001695 -0.023633 -0.017211 -0.026069 3C 1f+1 -0.008441 0.007643 -0.017954 0.012501 0.020201 0.012387 3C 1f-1 0.003256 -0.004223 -0.014358 -0.005914 0.000960 0.001375 3C 1f+2 0.000295 0.001228 -0.007893 0.002252 0.005766 0.002401 3C 1f-2 -0.007504 -0.001384 0.004086 -0.002210 0.002912 0.000287 3C 1f+3 -0.012071 0.009039 0.007579 0.025831 -0.002113 -0.007848 3C 1f-3 -0.002405 -0.004150 0.024819 -0.008268 -0.009312 -0.009185 4C 1s -0.005422 -0.006778 0.000249 -0.002650 0.006001 0.003170 4C 2s -0.010561 -0.019586 -0.000809 -0.010422 0.020304 0.007353 4C 3s -0.186600 0.152138 0.060148 0.334034 -0.450762 0.104920 4C 4s 2.328356 -0.422966 -0.599285 -2.185746 2.868415 -1.004031 4C 5s -0.654016 3.906186 1.424498 2.080304 -2.405321 -0.448008 4C 1pz 0.034753 0.059878 0.002943 0.041876 -0.053780 0.009711 4C 1px -0.009456 -0.018432 -0.042650 0.052673 -0.054100 0.060403 4C 1py -0.015082 -0.021131 0.028739 0.023954 -0.037510 0.011429 4C 2pz -0.407342 0.684947 0.243922 0.640154 -0.808781 0.026174 4C 2px -0.387973 -0.640212 -0.062960 0.590642 -0.396029 0.877732 4C 2py -0.324790 0.064785 0.201618 0.555932 -0.661005 0.321825 4C 3pz 1.690176 -0.699546 -1.173841 -2.006342 1.764189 -0.948665 4C 3px -2.111094 -1.906828 -0.959321 1.753877 -1.069723 2.312156 4C 3py 0.111347 -1.551114 -0.122897 -0.802917 -0.031474 -0.224234 4C 1dz2 -0.003131 0.009046 -0.008443 0.008962 -0.000829 0.002335 4C 1dxz -0.008168 -0.004427 -0.001596 0.009524 -0.010215 0.007639 4C 1dyz -0.003626 -0.000853 0.007111 -0.003222 -0.002581 -0.003642 4C 1dx2y2 0.002242 0.000564 -0.003353 -0.003152 0.012325 -0.002096 4C 1dxy -0.002710 0.000939 -0.007309 0.001071 0.008209 0.000655 4C 2dz2 0.082536 -0.032866 0.100339 -0.249657 0.189299 -0.246595 4C 2dxz -0.050144 -0.409699 0.205063 -0.085950 -0.146057 0.126243 4C 2dyz -0.050652 0.061606 0.008253 -0.128483 0.120854 -0.143519 4C 2dx2y2 0.077953 0.002939 0.409646 -0.125233 -0.338317 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0.160938 0.035105 2C 4s -0.082551 -1.993604 0.879321 1.304090 -1.406782 0.327763 2C 5s -1.977394 0.764773 0.442472 0.039963 -4.041254 2.969277 2C 1pz -0.013953 -0.079738 0.065780 0.083964 -0.076503 0.000735 2C 1px 0.012124 -0.031638 0.009073 0.038895 -0.015630 0.015316 2C 1py 0.018665 -0.056810 -0.026087 0.064364 -0.075684 -0.022589 2C 2pz -0.573350 -1.354098 0.521042 0.850245 -0.405274 -0.412286 2C 2px 0.355821 -0.656429 0.291217 -0.343351 -0.722393 1.513631 2C 2py 0.913103 -0.244205 0.170836 1.045213 -0.765679 -0.023365 2C 3pz 0.023940 -0.063728 0.325874 0.368266 -1.149809 0.911152 2C 3px -0.398536 -0.250886 -0.162710 0.823002 -0.089917 -0.865205 2C 3py -0.671291 -0.738781 0.099852 0.382905 -0.803669 0.091635 2C 1dz2 0.002634 -0.001269 -0.010530 -0.011435 -0.002285 0.016558 2C 1dxz -0.009861 0.009210 -0.009850 0.008695 0.015448 -0.035885 2C 1dyz 0.008912 0.010043 -0.000110 0.001605 0.005945 -0.005047 2C 1dx2y2 0.021670 0.010148 -0.011016 0.009155 -0.009749 -0.000989 2C 1dxy -0.006266 -0.006704 0.000704 -0.007030 0.001491 0.007094 2C 2dz2 0.645291 -0.226958 0.386951 0.484237 -0.521022 0.394364 2C 2dxz -0.089426 0.268385 -0.035992 0.697529 0.359060 -1.253819 2C 2dyz 0.214666 -0.691334 0.109735 0.590609 -0.508399 -0.018502 2C 2dx2y2 0.884077 0.776749 -0.030417 0.365550 -0.101362 -0.165971 2C 2dxy -0.243246 -0.341165 0.024998 0.064159 0.025455 -0.038166 2C 1f0 0.032301 0.016971 0.006084 0.026960 -0.009171 -0.015414 2C 1f+1 0.019481 -0.007958 0.006511 0.005881 -0.019459 0.021209 2C 1f-1 -0.008965 -0.049160 0.013348 0.022898 -0.021194 -0.000491 2C 1f+2 -0.009435 0.012380 -0.009172 -0.010489 0.015313 -0.010365 2C 1f-2 0.003156 -0.005359 0.006523 0.013659 -0.006066 -0.008886 2C 1f+3 0.017050 0.019958 -0.000501 0.026473 0.003027 -0.035835 2C 1f-3 0.017009 -0.007397 0.000626 0.014148 -0.014125 0.007290 3C 1s 0.003889 -0.002735 0.002507 -0.000482 0.010684 -0.000730 3C 2s 0.007166 -0.006617 0.000977 0.003670 0.022927 -0.001613 3C 3s 0.098812 0.000594 0.281097 -0.220257 0.173498 -0.009057 3C 4s -0.961341 0.350160 -1.105743 0.578990 -2.193379 -0.035125 3C 5s 1.982557 -0.345116 -0.215998 0.047847 -4.441426 -0.641876 3C 1pz 0.007765 0.026417 -0.065016 0.070116 -0.049821 0.003991 3C 1px -0.014193 -0.004871 -0.036342 0.022274 -0.051074 -0.013688 3C 1py 0.059537 0.000901 0.057724 -0.035515 0.090248 -0.026025 3C 2pz 0.282832 -0.155661 -1.155588 0.731062 -0.277709 0.087692 3C 2px -0.139125 0.157640 -0.119873 -0.593162 -1.059514 -0.215982 3C 2py 1.055079 -0.367512 0.421993 -0.853422 0.756407 -0.209995 3C 3pz -0.089631 0.211116 0.100681 -0.027560 -0.959198 -0.171593 3C 3px -0.154550 -0.250582 -0.495203 1.024260 -0.727840 0.204549 3C 3py -0.222892 -0.048506 0.618891 0.060253 1.255200 0.105644 3C 1dz2 0.001192 -0.012429 -0.000073 -0.005654 -0.001527 -0.002625 3C 1dxz -0.018596 0.001181 0.010929 0.008922 0.007110 0.004605 3C 1dyz 0.003659 0.000634 -0.012472 0.017382 0.004254 0.005226 3C 1dx2y2 -0.009513 -0.006649 0.006752 -0.002113 -0.004117 0.001515 3C 1dxy 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0.232754 -0.118982 -0.099122 4C 4s -0.478608 3.155641 -1.808215 -2.172190 0.318181 0.985697 4C 5s 1.084094 2.284045 -0.975805 -2.161484 3.039372 -0.469214 4C 1pz -0.053195 -0.115277 0.071054 0.058664 -0.073534 -0.007717 4C 1px 0.046236 -0.044622 0.000393 -0.047218 -0.069706 0.082262 4C 1py 0.061925 -0.008903 0.050236 0.080825 -0.060445 -0.002572 4C 2pz 0.162026 -0.721303 0.113139 0.756376 -0.948019 0.289951 4C 2px 0.051907 -0.136187 -0.150237 0.072598 -0.021557 -0.175157 4C 2py 0.198719 -0.407502 0.178918 0.518919 -0.518426 0.054033 4C 3pz -2.259280 0.645328 -0.051851 -0.038648 -2.438790 1.603762 4C 3px 0.036497 0.137555 -0.134157 -0.405616 -0.333417 0.713284 4C 3py -0.350028 1.294366 -0.385556 0.334385 -1.520080 1.107733 4C 1dz2 0.000986 -0.013586 0.008406 0.005305 0.001231 0.001613 4C 1dxz -0.005994 -0.010716 0.008166 0.008545 0.006798 -0.011577 4C 1dyz 0.007144 -0.002610 0.001761 0.001445 -0.000386 0.003031 4C 1dx2y2 0.001534 0.010578 -0.009642 -0.009833 -0.002498 0.004148 4C 1dxy 0.000126 0.005543 -0.005118 -0.003017 0.001336 0.001971 4C 2dz2 0.249429 0.743359 0.056384 -0.167280 0.273397 -0.139634 4C 2dxz 0.051050 0.138194 -0.007751 0.079523 0.189286 -0.205417 4C 2dyz -0.273314 0.540235 -0.455338 -0.772213 0.511313 0.147581 4C 2dx2y2 0.187655 0.032337 0.276909 0.145837 -0.034525 0.144015 4C 2dxy 0.135976 0.356558 -0.150491 -0.173386 0.166214 -0.085827 4C 1f0 -0.003461 -0.018992 0.002248 0.006110 -0.003855 -0.008110 4C 1f+1 0.002865 -0.030227 0.017154 0.014482 -0.010320 -0.001936 4C 1f-1 0.005922 -0.036204 0.016148 0.031386 -0.016372 -0.005787 4C 1f+2 -0.001505 0.027214 -0.025732 -0.024180 0.006765 0.015660 4C 1f-2 0.006317 -0.007927 0.003162 0.005440 -0.006452 0.002707 4C 1f+3 0.003069 -0.006211 -0.001822 -0.002359 -0.005771 0.008023 4C 1f-3 0.003654 -0.012711 0.024984 0.012221 -0.010172 -0.004979 5C 1s -0.005045 -0.002461 -0.010212 0.008146 -0.007701 -0.005143 5C 2s -0.011239 -0.007615 -0.021599 0.019198 -0.018969 -0.013096 5C 3s -0.120410 0.150497 -0.317801 0.119301 -0.088059 0.065299 5C 4s 1.208904 -0.696726 2.565638 -1.330157 0.494367 0.058259 5C 5s 0.380170 -0.919865 2.306241 -1.841752 3.466405 0.858118 5C 1pz 0.012987 -0.015788 -0.090071 0.028305 -0.050152 0.051464 5C 1px -0.011947 0.016031 -0.012500 -0.069268 -0.094981 -0.067892 5C 1py 0.060118 -0.058860 0.025789 -0.078402 0.080456 -0.038320 5C 2pz -0.352055 -0.088482 -0.235318 0.267807 -0.835158 0.175010 5C 2px -0.255473 -0.010027 -0.274530 0.126387 -0.350782 -0.236366 5C 2py 0.530211 -0.164528 0.306142 -0.384832 1.033680 -0.212696 5C 3pz 1.443511 -0.441812 -0.341256 0.127836 -2.140674 0.136178 5C 3px 0.677168 -0.073155 0.003555 -0.482015 -1.044837 -0.299572 5C 3py -0.935249 0.565323 -0.901456 -0.282281 2.739388 0.002114 5C 1dz2 0.002411 0.002299 -0.012021 0.003327 0.002957 -0.002077 5C 1dxz 0.000684 0.002352 -0.011492 0.007497 0.004043 0.002065 5C 1dyz 0.001921 -0.001817 -0.000718 0.007572 0.003192 0.002016 5C 1dx2y2 0.003240 -0.003384 0.008986 -0.004474 -0.000741 0.004985 5C 1dxy 0.004303 -0.002036 0.006984 -0.004846 -0.002750 -0.001045 5C 2dz2 -0.287824 0.503140 0.093122 0.188688 -0.118126 0.064384 5C 2dxz 0.200664 0.009918 0.063796 0.099133 0.341323 -0.121545 5C 2dyz -0.283462 0.017632 -0.664699 0.380395 -0.612238 -0.084101 5C 2dx2y2 -0.234772 0.338048 -0.028232 0.137791 -0.193401 0.064681 5C 2dxy -0.043494 0.069406 -0.245108 0.225955 -0.347124 0.059309 5C 1f0 0.007575 -0.002895 0.000943 -0.007061 0.012006 -0.002126 5C 1f+1 -0.003331 -0.003666 -0.017445 0.004890 -0.006129 0.004482 5C 1f-1 0.004118 0.007756 0.009626 -0.004158 0.008670 -0.004057 5C 1f+2 0.008382 -0.001066 0.020986 -0.014867 0.008571 -0.001062 5C 1f-2 0.012118 -0.006443 0.030307 -0.015132 0.012676 0.006732 5C 1f+3 -0.010055 0.014502 -0.021601 0.010430 -0.018306 0.004607 5C 1f-3 0.002697 -0.016777 0.017145 -0.015117 0.002422 -0.001986 6C 1s -0.005126 -0.008935 0.000386 0.008408 -0.007111 -0.007168 6C 2s -0.011537 -0.019113 -0.001252 0.019224 -0.017222 -0.014390 6C 3s -0.115444 -0.249486 0.215109 0.169179 -0.104092 -0.238570 6C 4s 1.171194 2.023288 -1.291745 -1.604930 0.537013 1.917478 6C 5s 0.454615 1.693757 -1.318316 -1.988556 3.363078 1.300449 6C 1pz -0.007984 0.096161 -0.005037 -0.034561 0.049729 0.023473 6C 1px 0.016329 0.022783 -0.009519 0.069662 0.102264 0.079893 6C 1py -0.053666 0.006709 0.063230 0.089716 -0.083374 -0.038901 6C 2pz 0.343239 0.233302 0.042437 -0.287847 0.845019 0.360828 6C 2px 0.261336 0.222832 -0.115457 -0.158468 0.354697 -0.002002 6C 2py -0.528036 -0.222683 0.220695 0.431493 -1.041352 -0.400764 6C 3pz -1.398527 0.535094 0.425581 -0.151056 2.099881 -0.146790 6C 3px -0.580360 0.183575 0.145757 0.462856 1.176652 -0.100067 6C 3py 0.893931 0.562850 -0.878451 0.173894 -2.728702 0.755196 6C 1dz2 0.002606 -0.009686 0.004910 0.004916 0.002699 -0.011384 6C 1dxz 0.000040 -0.010440 0.004735 0.008191 0.004244 -0.004091 6C 1dyz 0.002166 0.000211 -0.000938 0.007380 0.003969 0.008727 6C 1dx2y2 0.002966 0.007183 -0.004734 -0.005499 -0.000358 0.010954 6C 1dxy 0.003565 0.003833 -0.004017 -0.006315 -0.002762 0.002686 6C 2dz2 -0.248656 0.320308 0.462943 0.251093 -0.110966 -0.027995 6C 2dxz 0.143911 -0.008519 -0.016319 0.046680 0.374319 0.271625 6C 2dyz -0.283386 -0.579477 0.178363 0.445636 -0.616357 -0.526401 6C 2dx2y2 -0.232049 0.076957 0.326304 0.168914 -0.205315 -0.144772 6C 2dxy -0.092682 -0.286872 0.073220 0.215394 -0.350238 -0.296857 6C 1f0 -0.007770 -0.000361 0.001560 0.007080 -0.011997 -0.010997 6C 1f+1 0.003950 0.018779 0.000459 -0.006145 0.006496 0.013817 6C 1f-1 -0.003781 -0.010556 -0.004665 0.004293 -0.008568 -0.005291 6C 1f+2 -0.007989 -0.017234 0.007365 0.016491 -0.008447 -0.009915 6C 1f-2 -0.012152 -0.025009 0.014250 0.018551 -0.013406 -0.020452 6C 1f+3 0.009467 0.014648 -0.017796 -0.014524 0.019009 0.022818 6C 1f-3 -0.002502 -0.009642 0.020591 0.017469 -0.001918 -0.002530 7C 1s 0.000057 -0.006220 -0.010054 0.011139 -0.003410 0.003850 7C 2s -0.000634 -0.018659 -0.018844 0.025793 -0.008021 0.011728 7C 3s 0.063883 0.256522 -0.516661 0.163514 -0.123239 -0.121520 7C 4s -0.488332 -0.925301 3.773118 -1.724617 0.362689 0.590729 7C 5s 0.893433 -0.450073 2.314577 -2.044888 3.022343 -1.500754 7C 1pz 0.055835 -0.029521 0.139834 -0.039320 0.072571 0.005688 7C 1px -0.039514 0.023141 0.036127 0.037434 0.074795 -0.031033 7C 1py -0.063598 -0.054101 0.027162 -0.076599 0.063187 0.000696 7C 2pz -0.139546 0.134988 0.783876 -0.670742 0.960461 -0.078766 7C 2px -0.043066 0.135591 0.108257 -0.065834 0.029978 -0.288298 7C 2py -0.172991 -0.039849 0.503329 -0.449618 0.527516 -0.224219 7C 3pz 2.229424 -0.013447 -0.802366 -0.138508 2.374658 -0.865301 7C 3px 0.013646 0.136123 -0.230529 0.240396 0.461299 -0.191404 7C 3py 0.379196 0.007122 -1.380209 -0.517533 1.520995 -0.293333 7C 1dz2 0.001260 0.004013 -0.015639 0.004492 0.000414 -0.002020 7C 1dxz -0.006002 0.004757 -0.014104 0.005931 0.007035 -0.003340 7C 1dyz 0.006699 0.000521 -0.003611 0.000949 -0.000390 -0.001944 7C 1dx2y2 0.001171 -0.007675 0.013280 -0.008328 -0.002709 0.003807 7C 1dxy 0.000847 -0.002763 0.008308 -0.001873 0.001412 0.003152 7C 2dz2 0.265388 0.299724 0.720384 -0.114742 0.288690 -0.033829 7C 2dxz 0.029870 0.035221 0.089951 0.072047 0.199060 0.128763 7C 2dyz -0.287646 -0.332693 0.691584 -0.693775 0.516327 -0.026714 7C 2dx2y2 0.147960 0.218926 -0.118112 0.101132 -0.041225 0.021803 7C 2dxy 0.173692 0.041690 0.432043 -0.105848 0.163897 -0.082397 7C 1f0 0.002816 0.001558 0.018960 -0.004283 0.003962 0.004430 7C 1f+1 -0.001888 -0.006322 0.035907 -0.010601 0.011005 0.003148 7C 1f-1 -0.005069 -0.004704 0.042805 -0.025809 0.016724 0.003198 7C 1f+2 0.001648 0.019571 -0.036072 0.019210 -0.006948 0.001428 7C 1f-2 -0.005977 -0.000945 0.008853 -0.005143 0.007045 -0.000934 7C 1f+3 -0.002810 0.005758 0.004639 0.001831 0.006359 0.005268 7C 1f-3 -0.003447 -0.019334 0.019816 -0.009032 0.009830 0.003469 8C 1s 0.003869 0.001912 -0.002709 -0.001498 0.011085 0.005970 8C 2s 0.007108 0.000564 -0.004944 0.001242 0.024147 0.013326 8C 3s 0.098705 0.236003 -0.078602 -0.230435 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-0.000485 -0.000956 0.000034 0.000510 -0.001354 35O 1f+1 0.001467 -0.002468 0.007475 -0.000883 0.003597 0.000924 35O 1f-1 0.001062 -0.001410 0.003978 0.000704 0.002158 -0.000215 35O 1f+2 0.000035 0.001078 0.000590 0.000986 -0.002500 0.001797 35O 1f-2 -0.000975 -0.001651 0.001574 -0.001642 0.001593 0.000320 35O 1f+3 -0.001590 -0.003838 0.003555 -0.002030 0.000686 0.000741 35O 1f-3 -0.001620 -0.003725 0.005403 -0.001693 0.002196 0.002581 276 277 278 279 280 281 1.14115 1.14218 1.15510 1.17612 1.19283 1.23249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.001915 0.004316 -0.009350 -0.000577 -0.000184 0.001238 0Cr 2s -0.003859 -0.010201 0.041961 0.003023 -0.001838 -0.002280 0Cr 3s 0.020702 0.044246 -0.061652 -0.003134 -0.005867 0.013749 0Cr 4s 0.027605 0.100695 -0.543791 -0.046732 0.027630 0.010256 0Cr 5s -0.450920 -0.707514 5.033773 0.359004 -0.412072 -0.122837 0Cr 6s 0.187643 0.191109 -0.706694 -0.039448 0.073659 -0.002096 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-0.167673 -0.196333 1Cr 4dxy 0.062473 0.242053 -0.011019 0.037272 -0.157773 -0.256109 1Cr 1f0 0.006915 0.003741 0.001974 0.001978 -0.007460 -0.012491 1Cr 1f+1 0.001195 -0.005205 -0.002929 0.005975 0.013171 0.002055 1Cr 1f-1 0.010856 0.000747 -0.001470 -0.005581 0.002026 -0.002804 1Cr 1f+2 -0.002928 -0.012573 -0.004423 0.001471 -0.008290 -0.013486 1Cr 1f-2 -0.000470 -0.002606 -0.005705 0.013476 0.001901 0.005320 1Cr 1f+3 -0.002666 -0.006472 -0.004007 -0.003811 0.011669 0.005910 1Cr 1f-3 0.004307 -0.010544 -0.004526 -0.006082 -0.001991 -0.006770 2C 1s -0.000643 0.000249 -0.000351 -0.001026 0.000401 -0.003108 2C 2s -0.001481 0.000179 -0.000766 -0.014719 -0.007514 -0.010531 2C 3s 0.050686 -0.028084 0.074364 0.574920 0.389205 0.220585 2C 4s -0.269305 0.278133 -0.352043 -2.971734 -1.910590 -1.014761 2C 5s -0.386642 0.002501 2.597655 -0.157056 2.539941 3.977747 2C 1pz 0.004214 -0.002450 0.048418 -0.078101 -0.022388 -0.047001 2C 1px 0.010357 0.010850 -0.010201 0.003771 -0.018742 0.008638 2C 1py -0.001988 -0.030848 -0.004104 -0.050454 -0.070500 -0.005452 2C 2pz 0.139855 -0.017391 0.185850 -1.536334 -1.100292 -0.527824 2C 2px -0.422911 0.488710 -0.703369 -0.256652 0.170080 -0.095577 2C 2py -0.334701 -0.033457 -0.339305 -0.833667 -0.589707 -0.032259 2C 3pz -0.218822 0.207921 0.470850 -0.726094 0.053180 0.853915 2C 3px 0.311566 -0.422609 0.567075 -0.451473 -0.495723 0.123947 2C 3py 0.268690 -0.179534 0.439045 -0.868255 -0.168250 0.227897 2C 1dz2 -0.008679 0.006689 -0.008666 0.007892 -0.002126 0.007723 2C 1dxz 0.006779 -0.010960 0.020107 0.002364 -0.012144 -0.000075 2C 1dyz 0.001490 -0.000606 -0.008213 0.007611 0.010471 0.007650 2C 1dx2y2 -0.010229 -0.002186 -0.009679 0.007174 -0.007300 0.006186 2C 1dxy -0.001158 0.002807 -0.001848 0.003825 0.001474 -0.002791 2C 2dz2 -0.240859 0.174750 -0.241863 -0.526236 -0.147608 -0.085983 2C 2dxz 0.313277 -0.407354 0.487295 -0.229034 -0.427653 -0.044256 2C 2dyz -0.086551 -0.027410 -0.232869 -0.712993 -0.583338 -0.234503 2C 2dx2y2 -0.139054 -0.103802 -0.193518 0.297030 0.252252 0.258587 2C 2dxy 0.079018 0.008903 -0.009600 -0.098829 -0.195673 -0.105600 2C 1f0 -0.005301 -0.005458 -0.006585 -0.004314 -0.000620 0.001607 2C 1f+1 -0.008396 0.007613 -0.016752 -0.007903 -0.003365 -0.001730 2C 1f-1 -0.003026 0.002663 -0.001422 -0.038561 -0.031842 -0.022780 2C 1f+2 0.008125 -0.005341 0.012672 0.017438 0.008406 0.007388 2C 1f-2 0.002194 -0.000777 0.005454 -0.014571 -0.012685 -0.008239 2C 1f+3 0.004095 -0.013171 0.010400 -0.005584 -0.009457 -0.000098 2C 1f-3 -0.004647 0.000732 -0.008891 -0.005635 -0.003222 0.002212 3C 1s 0.002641 0.006072 0.002737 0.003028 0.000410 0.002644 3C 2s 0.002802 0.017883 0.004229 0.021030 -0.006942 0.010021 3C 3s 0.189689 -0.090790 0.163224 -0.670313 0.396537 -0.210385 3C 4s -0.965782 -1.067226 -1.549585 3.038344 -1.985133 0.834318 3C 5s -0.188166 -3.480707 3.581887 0.412583 3.019327 -3.800089 3C 1pz -0.047321 0.004475 0.040138 0.085873 -0.016715 0.018854 3C 1px -0.041644 0.000298 -0.033842 0.021820 -0.005337 -0.037878 3C 1py 0.029535 -0.002304 0.010955 -0.076336 0.058663 -0.044171 3C 2pz -0.599446 0.446930 -0.019305 1.344120 -0.706191 0.360034 3C 2px -0.149670 -1.628775 -0.950255 0.355007 -0.436573 0.303050 3C 2py 0.439737 -0.495318 0.606631 -1.223269 0.903254 -0.174545 3C 3pz -0.047428 -0.759645 0.276048 0.531933 -0.025793 -0.604207 3C 3px -0.532820 0.855622 0.406770 1.014753 -0.000557 -0.517838 3C 3py 0.335406 0.907381 -0.150098 -0.909306 0.037460 0.366559 3C 1dz2 0.001580 -0.004958 0.003582 0.001744 -0.007701 -0.002421 3C 1dxz 0.004709 0.024820 0.004932 -0.001262 0.000409 -0.008196 3C 1dyz -0.007224 0.023815 0.016045 0.019291 -0.002225 0.005180 3C 1dx2y2 0.002631 -0.000385 -0.002718 -0.002977 -0.007789 -0.003793 3C 1dxy 0.003544 -0.018207 -0.016735 -0.009623 -0.003985 -0.000486 3C 2dz2 0.078780 -0.028449 0.006886 -0.030128 0.064004 -0.035522 3C 2dxz -0.087749 0.881880 -0.100998 0.346464 -0.187908 -0.065676 3C 2dyz 0.212870 0.733618 0.840671 -0.461306 0.554411 -0.276047 3C 2dx2y2 0.175727 0.302848 0.070895 -0.442727 0.332223 -0.253669 3C 2dxy 0.437506 -0.646043 -0.274205 -0.807922 0.355730 -0.141423 3C 1f0 0.020407 -0.011406 -0.014898 -0.038936 0.015760 -0.012963 3C 1f+1 -0.004493 -0.017430 -0.009667 0.006310 -0.005508 0.003061 3C 1f-1 0.001638 -0.008085 0.007951 -0.009357 0.009206 -0.009110 3C 1f+2 0.007426 -0.011160 0.008909 -0.017845 0.017252 -0.011491 3C 1f-2 0.013273 0.009308 0.008322 -0.034825 0.017079 -0.009477 3C 1f+3 -0.005751 -0.013623 -0.031579 0.013511 -0.014997 0.000490 3C 1f-3 0.005858 0.021700 0.006003 -0.001647 0.009008 -0.009759 4C 1s 0.007208 -0.001727 -0.007377 -0.023852 -0.008705 -0.002194 4C 2s 0.020916 -0.006719 -0.013978 -0.061910 -0.020303 -0.005175 4C 3s -0.192019 0.132978 -0.264275 0.134834 -0.181784 -0.184645 4C 4s 0.590098 -0.680537 2.399544 1.339299 1.842669 1.563477 4C 5s -0.663731 -0.040992 -0.945139 4.016292 0.557688 2.645957 4C 1pz -0.039701 -0.012554 0.034127 -0.073649 -0.081853 -0.041087 4C 1px 0.011172 0.063814 -0.039233 -0.010471 -0.078934 0.000567 4C 1py -0.003993 0.017178 -0.036106 -0.049065 -0.073626 0.008341 4C 2pz -0.127564 -0.167263 0.340407 -1.579311 -0.826469 -0.143603 4C 2px 0.141721 0.222738 0.093280 0.015428 -0.411699 -0.311199 4C 2py 0.050028 -0.020258 0.305850 -0.929195 -0.447992 -0.237963 4C 3pz 0.075728 -0.457930 2.620099 -0.864713 1.419450 4.399271 4C 3px -0.083270 0.285980 0.303785 -0.119133 0.190141 0.648105 4C 3py -0.452905 -0.046629 1.649433 -0.312626 0.600857 3.236047 4C 1dz2 0.002821 0.002942 -0.016065 -0.004032 0.002874 0.000751 4C 1dxz -0.001328 -0.001258 -0.007108 -0.000568 -0.002362 -0.002089 4C 1dyz -0.005701 0.004182 -0.001986 -0.004790 -0.005234 0.000604 4C 1dx2y2 0.005796 -0.008042 0.015131 -0.002508 0.009250 0.000824 4C 1dxy 0.003201 -0.004206 0.011204 -0.002272 0.004010 -0.001570 4C 2dz2 0.085023 -0.101400 0.116207 0.579447 0.730034 0.288183 4C 2dxz 0.198077 0.023167 -0.057278 0.346829 0.094164 -0.029191 4C 2dyz 0.020725 -0.007818 0.244620 0.956623 0.544129 0.332673 4C 2dx2y2 -0.107539 0.074889 0.134769 -0.306142 -0.097188 -0.009073 4C 2dxy 0.010464 -0.097185 0.086369 0.206718 0.031068 0.032919 4C 1f0 -0.004780 -0.000444 -0.007642 -0.001349 -0.013877 -0.009516 4C 1f+1 -0.005445 0.007228 -0.019119 0.006246 -0.012519 -0.012137 4C 1f-1 -0.005180 0.002252 -0.016615 -0.047471 -0.035197 -0.007460 4C 1f+2 0.003347 -0.010437 0.017848 0.007767 0.014603 0.019807 4C 1f-2 -0.001349 0.006399 -0.007797 -0.012252 -0.012419 -0.004756 4C 1f+3 -0.001231 -0.004622 -0.004005 -0.012228 -0.004450 0.004211 4C 1f-3 -0.004761 0.001639 -0.008887 0.000991 0.004688 -0.005082 5C 1s -0.009945 0.003333 -0.013583 0.021653 -0.007981 0.004070 5C 2s -0.024647 0.009387 -0.028961 0.056461 -0.017471 0.010774 5C 3s -0.078188 -0.034360 -0.298149 -0.113509 -0.235443 0.111537 5C 4s 1.116773 -0.366724 3.160656 -1.245684 2.125351 -1.393966 5C 5s 1.933621 1.066401 -0.269813 -3.994067 0.253663 -2.518915 5C 1pz -0.013334 -0.039332 0.023443 0.053397 -0.086471 0.059816 5C 1px -0.033444 -0.065708 -0.038616 0.029657 -0.004863 -0.037511 5C 1py 0.039441 -0.007903 0.048038 -0.084740 0.093461 -0.001228 5C 2pz -0.325597 -0.232569 -0.205261 1.049810 -0.697046 0.250078 5C 2px -0.249527 0.186681 0.065809 0.891341 -0.303972 -0.185590 5C 2py 0.422735 0.190669 0.179291 -1.375712 0.673581 -0.310824 5C 3pz -0.074736 -1.351172 1.861663 0.832080 1.363003 -2.779278 5C 3px 0.311795 -1.091170 1.197158 0.424256 0.918596 -1.640139 5C 3py -0.301683 1.448382 -2.531991 -0.741513 -1.665301 4.304507 5C 1dz2 -0.006969 -0.001272 -0.012707 -0.005175 0.001889 -0.000614 5C 1dxz -0.003590 0.006380 -0.012242 0.001942 -0.004196 0.001840 5C 1dyz 0.000954 0.008543 0.005344 -0.004641 -0.000266 0.000388 5C 1dx2y2 0.001361 0.003071 0.018730 0.003330 0.011513 0.003283 5C 1dxy 0.000011 -0.000545 0.006196 -0.001668 0.004270 -0.002242 5C 2dz2 0.017126 0.097739 -0.209519 -0.152693 0.123619 0.103066 5C 2dxz -0.044552 0.315449 0.264026 -0.331896 0.426597 -0.250773 5C 2dyz -0.491587 -0.064711 -0.586374 0.914366 -0.634856 0.214063 5C 2dx2y2 -0.055406 -0.038776 -0.131892 0.536233 -0.185201 -0.058916 5C 2dxy -0.231494 -0.164184 -0.187929 0.550385 -0.497421 0.400140 5C 1f0 0.008658 0.001877 0.013042 -0.026310 0.017207 -0.006350 5C 1f+1 -0.011105 -0.002311 -0.012985 -0.007224 -0.010680 0.011167 5C 1f-1 0.005731 -0.000823 0.008301 -0.019198 0.017814 -0.005422 5C 1f+2 0.010382 -0.005781 0.018439 -0.028746 0.022351 -0.004090 5C 1f-2 0.016527 -0.001621 0.025711 -0.026043 0.025157 -0.002969 5C 1f+3 -0.012469 -0.002271 -0.030503 0.006285 -0.016306 0.014964 5C 1f-3 0.003311 -0.006171 0.006812 0.005005 -0.000407 -0.006654 6C 1s 0.005194 -0.009703 -0.014078 0.018071 0.013331 0.002161 6C 2s 0.012772 -0.026886 -0.031720 0.047917 0.031625 0.004922 6C 3s 0.097629 0.124831 -0.190821 -0.167909 0.174452 0.161904 6C 4s -1.130243 -0.123555 2.600273 -0.619309 -2.234565 -1.694407 6C 5s 0.067676 2.502943 -0.216921 -3.616839 -0.840788 -2.109258 6C 1pz -0.018595 -0.012932 -0.059216 -0.042546 -0.085364 -0.079372 6C 1px 0.061679 0.031378 0.034697 -0.017917 -0.018789 0.039432 6C 1py 0.056097 0.007980 -0.022822 0.058051 0.104016 0.008782 6C 2pz -0.210417 0.085191 -0.019237 -0.865820 -0.871133 -0.301473 6C 2px -0.092365 0.467023 0.083153 -0.777020 -0.531952 0.105440 6C 2py 0.301350 -0.174803 0.046010 1.175812 0.911599 0.363163 6C 3pz 0.818570 0.540841 -1.898070 -1.156763 1.143163 2.995089 6C 3px 1.083869 0.209243 -1.219777 -0.689484 0.817618 1.634809 6C 3py -1.198700 -0.554097 2.372733 1.155767 -1.422159 -4.392056 6C 1dz2 0.001913 -0.000368 -0.010411 -0.006007 -0.002359 -0.003119 6C 1dxz 0.008041 0.001124 -0.011048 0.000607 0.003782 0.002997 6C 1dyz 0.005029 -0.003059 0.001823 -0.004863 -0.001225 0.000544 6C 1dx2y2 0.002312 -0.004022 0.015763 0.005623 -0.011270 0.000145 6C 1dxy -0.001767 -0.002529 0.004849 -0.001376 -0.004036 -0.004791 6C 2dz2 0.091229 0.101381 -0.200431 -0.137794 -0.161317 0.033255 6C 2dxz 0.062772 -0.271588 0.045418 -0.267260 -0.477212 -0.346382 6C 2dyz 0.240827 -0.288563 -0.462442 0.705673 0.820139 0.213585 6C 2dx2y2 0.060020 0.052185 -0.055803 0.481974 0.316000 0.058400 6C 2dxy 0.093605 -0.068672 -0.029800 0.438559 0.540277 0.458429 6C 1f0 0.006406 -0.001083 -0.008200 0.021640 0.021906 0.008949 6C 1f+1 -0.008692 -0.000029 0.007305 0.010582 -0.006440 -0.009286 6C 1f-1 0.008190 -0.000871 -0.004412 0.014542 0.020938 0.007746 6C 1f+2 0.012166 -0.004474 -0.014866 0.022176 0.027945 0.006879 6C 1f-2 0.008286 -0.009308 -0.022632 0.018310 0.030412 0.005526 6C 1f+3 -0.011517 -0.004442 0.022253 -0.000701 -0.015429 -0.013982 6C 1f-3 0.006766 -0.001034 -0.006924 -0.006144 -0.003714 0.005920 7C 1s -0.007236 0.004816 -0.008105 -0.023687 0.005135 0.003472 7C 2s -0.020925 0.012750 -0.016110 -0.060366 0.010757 0.010413 7C 3s 0.135698 -0.073956 -0.247960 0.043618 0.234439 -0.240339 7C 4s -0.227215 -0.030198 2.348832 1.879644 -1.798575 1.563113 7C 5s 0.612183 -0.246216 -0.729801 4.019373 -0.148983 2.156767 7C 1pz 0.001628 0.028183 -0.044326 0.094798 -0.066217 0.044422 7C 1px -0.093922 -0.047600 0.026782 0.019077 -0.083817 -0.009662 7C 1py -0.008581 -0.007576 0.034040 0.065868 -0.065683 -0.030864 7C 2pz -0.005455 -0.064468 -0.506860 1.699621 -0.478842 -0.050887 7C 2px 0.059921 0.149180 0.064049 0.105994 -0.465408 0.298759 7C 2py 0.091952 0.007082 -0.303613 1.001557 -0.264154 0.158678 7C 3pz -0.244312 0.070100 -2.759806 0.559186 1.733523 -4.042535 7C 3px -0.640347 -0.170002 -0.496898 0.093010 0.267947 -0.541839 7C 3py -0.565814 0.396455 -1.786194 0.283012 0.820878 -2.949932 7C 1dz2 0.003632 0.008948 -0.014097 -0.003155 -0.002466 0.000501 7C 1dxz -0.007086 -0.003363 -0.008855 -0.002107 0.002330 -0.004175 7C 1dyz 0.007118 -0.001446 -0.000701 -0.006420 0.003816 -0.001464 7C 1dx2y2 -0.006540 0.001782 0.015384 0.001012 -0.010814 0.003079 7C 1dxy -0.004025 0.000376 0.011004 -0.001166 -0.005422 -0.002495 7C 2dz2 -0.172265 -0.046169 0.038037 0.724773 -0.641559 0.198801 7C 2dxz -0.199078 -0.024476 -0.177252 0.376495 0.020486 0.010028 7C 2dyz 0.124847 -0.034513 0.232542 1.054045 -0.402848 0.202933 7C 2dx2y2 0.174360 0.007304 0.175729 -0.330623 -0.007457 -0.083527 7C 2dxy -0.095099 -0.034365 0.074462 0.212076 0.014744 -0.040497 7C 1f0 0.002811 0.004529 0.007182 0.005296 -0.015287 0.008188 7C 1f+1 -0.007027 -0.000676 0.017819 -0.001384 -0.016646 0.010242 7C 1f-1 0.000841 -0.002002 0.013724 0.054021 -0.026076 0.001619 7C 1f+2 -0.001486 -0.005518 -0.021876 -0.013311 0.016902 -0.019271 7C 1f-2 -0.006557 -0.002428 0.007204 0.015236 -0.011242 0.002890 7C 1f+3 -0.003180 -0.007374 -0.001019 0.011781 -0.001340 -0.006527 7C 1f-3 -0.000059 0.001159 0.009333 -0.000981 0.003436 0.005489 8C 1s 0.001724 -0.000932 0.000066 0.003091 0.000508 0.005097 8C 2s 0.008682 -0.005792 -0.002167 0.018746 0.011722 0.017956 8C 3s -0.196720 0.151807 0.133844 -0.550143 -0.520456 -0.307513 8C 4s 0.117829 -0.110867 -0.816383 2.518124 2.558273 1.127753 8C 5s -2.635725 -1.394770 3.601163 1.113500 -2.950951 -4.409025 8C 1pz -0.025094 0.059192 -0.037571 -0.075079 -0.028521 -0.023293 8C 1px -0.011893 0.033291 0.037211 -0.011002 -0.014850 0.056070 8C 1py 0.039021 -0.016657 0.000626 0.059862 0.067110 0.044321 8C 2pz -0.658917 0.666706 0.077254 -1.089970 -0.912938 -0.434877 8C 2px 0.890028 -0.573415 0.262534 -0.343634 -0.504788 -0.267775 8C 2py 0.744782 -0.224657 -0.554269 0.929518 1.129742 0.311131 8C 3pz 0.531246 0.090338 -0.429747 -0.545613 -0.117997 0.539523 8C 3px -0.868406 0.857062 -0.038832 -0.867992 -0.207964 0.640791 8C 3py -0.404183 -0.252245 0.404195 0.887999 0.208134 -0.423543 8C 1dz2 -0.004636 -0.000786 0.004171 0.000731 0.007893 -0.000228 8C 1dxz 0.014909 -0.002114 -0.003899 -0.002259 -0.000004 -0.004824 8C 1dyz 0.019386 -0.017493 0.006826 0.016153 0.005183 0.006276 8C 1dx2y2 0.000083 0.003958 -0.002213 -0.003977 0.008000 -0.002101 8C 1dxy -0.010955 0.014889 -0.007641 -0.009247 0.002872 -0.002115 8C 2dz2 -0.060130 0.091799 0.020098 -0.005925 -0.075693 -0.011633 8C 2dxz 0.715661 -0.161703 -0.306874 0.227404 0.265229 0.007716 8C 2dyz 0.241831 -0.321338 0.421906 -0.357063 -0.638621 -0.273106 8C 2dx2y2 0.077338 0.086021 -0.068480 -0.372066 -0.388142 -0.283423 8C 2dxy -0.620640 0.682512 -0.059444 -0.637017 -0.482419 -0.185779 8C 1f0 0.016641 -0.028639 0.010522 0.032411 0.020600 0.015516 8C 1f+1 0.008337 -0.003278 0.002357 -0.005709 -0.006510 -0.002045 8C 1f-1 0.010618 0.002344 -0.006755 0.006833 0.010068 0.011309 8C 1f+2 0.015654 -0.003957 -0.008161 0.012769 0.019455 0.014450 8C 1f-2 0.002004 -0.009056 -0.003517 0.029330 0.023337 0.012599 8C 1f+3 0.000328 -0.012182 0.020720 -0.009430 -0.018636 -0.000324 8C 1f-3 -0.011694 0.000293 0.002014 0.001183 0.007913 0.007229 9C 1s -0.000372 -0.000754 -0.000828 -0.000965 -0.001117 -0.004572 9C 2s -0.003215 -0.002230 -0.002014 -0.015980 0.003149 -0.013292 9C 3s 0.002347 -0.006701 0.052564 0.648377 -0.277941 0.184759 9C 4s 0.366493 0.233508 -0.135323 -3.333067 1.378124 -0.752972 9C 5s 1.481350 0.144447 3.016235 0.282031 -2.513600 3.480942 9C 1pz 0.017303 0.010420 -0.042393 0.084718 -0.011740 0.046201 9C 1px -0.010041 -0.010040 0.013044 -0.003033 -0.024716 -0.024385 9C 1py 0.039588 0.014213 0.000953 0.061556 -0.064384 -0.020368 9C 2pz 0.458114 0.116240 -0.060359 1.729142 -0.822808 0.399932 9C 2px -1.559309 -0.767557 0.138171 0.244180 0.200711 0.012359 9C 2py -0.075779 0.080519 0.207923 0.984881 -0.450388 -0.054860 9C 3pz -0.670669 -0.151581 -0.676569 0.744082 0.224160 -0.782802 9C 3px 1.121512 0.479143 -0.208749 0.514856 -0.418789 -0.275225 9C 3py 0.310973 -0.067178 -0.401832 0.849947 -0.036331 -0.351544 9C 1dz2 0.020318 0.004674 -0.001871 0.006588 0.003145 0.007473 9C 1dxz -0.035833 -0.021378 0.006389 -0.000539 0.012143 -0.003222 9C 1dyz -0.002655 0.001301 -0.008885 0.009751 -0.009217 0.006129 9C 1dx2y2 0.003334 -0.005596 -0.006779 0.004457 0.009229 0.008102 9C 1dxy 0.007567 0.003413 -0.000049 0.003784 -0.000475 -0.003148 9C 2dz2 0.463241 0.165613 -0.066578 -0.579426 0.046813 -0.041745 9C 2dxz -1.294839 -0.593628 0.062003 -0.292160 0.379463 -0.066403 9C 2dyz 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0.348491 0.006734 4C 2py 0.052368 -0.563723 0.167494 -0.492141 0.057892 0.568640 4C 3pz -0.406082 -0.936771 2.553327 -1.408320 1.486852 -0.238525 4C 3px -0.162172 -0.032065 0.304221 0.573896 0.417324 0.684332 4C 3py -0.670751 -0.434502 2.157667 -0.816401 0.855772 0.115202 4C 1dz2 -0.000815 0.000842 -0.023970 0.001742 0.004744 0.002530 4C 1dxz -0.006511 0.006563 -0.008531 0.008559 0.011138 0.006621 4C 1dyz -0.009170 0.015610 0.002173 -0.002681 -0.006263 0.010709 4C 1dx2y2 0.011746 -0.012193 -0.009561 0.000991 0.002361 -0.004135 4C 1dxy -0.001614 0.002643 -0.001492 0.004460 0.003246 0.007925 4C 2dz2 -0.144066 0.008933 -0.573749 0.712670 0.065358 -0.347703 4C 2dxz 0.243100 -0.266347 -0.467638 -0.383900 0.252713 -0.791917 4C 2dyz -0.173155 0.771769 -0.208137 0.221547 0.035549 -0.333119 4C 2dx2y2 -0.465702 0.065785 0.056928 -0.333826 0.058130 0.776065 4C 2dxy -0.311900 0.258089 -0.099744 -0.517825 0.164166 0.137328 4C 1f0 0.004240 0.004893 0.009404 -0.003798 0.002988 -0.000402 4C 1f+1 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0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000238 0.000134 0.001483 0.000260 0.002059 -0.000697 0Cr 2s 0.000254 -0.003863 -0.001078 0.000348 0.001582 -0.001437 0Cr 3s 0.003806 -0.004798 0.019435 0.004319 0.032361 -0.012557 0Cr 4s -0.015078 0.051988 -0.004028 -0.009308 -0.051100 0.027611 0Cr 5s 0.232499 -0.342966 -0.127888 0.006581 -0.062734 -0.183421 0Cr 6s -0.044298 0.018381 -0.001980 -0.033001 -0.061260 0.065130 0Cr 1pz 0.048349 0.011318 0.022604 0.005834 0.035968 0.019014 0Cr 1px 0.031450 0.009269 0.011082 -0.007312 0.001631 -0.008110 0Cr 1py -0.052691 0.007869 -0.006738 0.044920 -0.013162 0.038265 0Cr 2pz -0.198395 -0.052681 -0.093207 -0.023295 -0.141463 -0.076397 0Cr 2px -0.128299 -0.035532 -0.046332 0.028709 -0.005975 0.032387 0Cr 2py 0.215195 -0.030099 0.027241 -0.177305 0.053075 -0.152689 0Cr 3pz 0.475320 0.189989 0.232093 0.029648 0.234082 0.139397 0Cr 3px 0.288962 0.039132 0.120738 -0.048663 0.006923 -0.056260 0Cr 3py -0.487750 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-0.223566 1Cr 4pz 2.371766 -1.992419 1.739969 0.282464 -0.380903 0.005682 1Cr 4px 1.431979 -0.083364 0.783383 0.183297 0.105525 -0.117724 1Cr 4py -2.198048 0.696591 -0.581433 0.987141 0.311458 -0.570627 1Cr 4dz2 0.035318 0.015118 0.205609 0.060765 0.028005 -0.213145 1Cr 4dxz -0.020402 0.073790 -0.078554 0.025455 -0.335895 -0.011553 1Cr 4dyz -0.203863 0.158606 0.178135 0.104596 -0.072046 -0.407887 1Cr 4dx2y2 -0.169760 0.093820 -0.160084 0.069232 0.122143 0.065419 1Cr 4dxy -0.131786 0.085548 0.064146 -0.149787 0.111503 0.017067 1Cr 1f0 0.031227 -0.011032 0.011942 -0.005513 0.006982 0.001044 1Cr 1f+1 0.007255 0.003579 0.002447 0.001419 0.009662 0.005302 1Cr 1f-1 0.001353 0.011813 -0.009906 -0.012341 -0.007759 -0.001590 1Cr 1f+2 0.035496 -0.018768 0.021105 -0.002435 0.001195 -0.004538 1Cr 1f-2 0.021308 -0.007261 0.005179 0.000245 -0.005282 0.012218 1Cr 1f+3 -0.014970 0.013923 -0.007924 -0.003652 -0.001851 -0.004514 1Cr 1f-3 0.001927 0.001659 0.004326 0.008591 0.000631 -0.001480 2C 1s -0.001781 -0.004753 0.004933 0.027241 0.020565 0.000727 2C 2s -0.003299 -0.018629 0.012926 0.086662 0.066255 0.004036 2C 3s -0.021417 0.348657 -0.067942 -0.941690 -0.616661 -0.093003 2C 4s 0.231433 -1.763611 -0.078652 3.363358 1.788978 0.731148 2C 5s 2.603988 -2.265955 -3.946647 -6.322280 -3.961157 2.496870 2C 1pz 0.010428 -0.095212 -0.017896 0.029672 0.018023 -0.054860 2C 1px 0.066843 0.023385 -0.010228 0.035837 0.006101 -0.235303 2C 1py -0.001992 0.073280 -0.059146 -0.033811 -0.058518 0.121862 2C 2pz -0.101464 -0.721694 -0.008129 0.338160 -0.050463 0.719051 2C 2px -0.113667 0.149325 -0.229887 -0.033643 0.022842 0.890023 2C 2py 0.309851 -0.506721 -0.073345 0.428706 0.269221 -0.378754 2C 3pz 0.536237 -0.900199 -0.832524 -0.010662 0.007874 0.859490 2C 3px 0.329907 0.217936 -0.544245 0.120697 0.152129 -0.599074 2C 3py 0.588305 -0.433355 -0.695575 -0.089308 0.142445 0.255616 2C 1dz2 0.002682 0.020900 0.001771 -0.011896 -0.010021 0.009480 2C 1dxz 0.000544 -0.003705 0.006932 -0.008360 -0.002555 0.002848 2C 1dyz -0.002708 0.002838 0.006847 -0.008051 -0.002052 -0.008544 2C 1dx2y2 0.016545 0.005864 -0.004613 0.017540 0.012578 -0.010945 2C 1dxy -0.006273 0.000920 -0.001230 -0.003744 -0.000547 0.027266 2C 2dz2 -0.031431 -0.206411 -0.086342 0.211107 0.096910 0.199640 2C 2dxz 0.074298 -0.270311 0.171287 0.146744 -0.004048 -0.414734 2C 2dyz 0.103839 -0.149360 -0.035511 0.261726 0.113561 0.009220 2C 2dx2y2 0.171396 0.099800 -0.057044 0.005483 0.036281 -0.431503 2C 2dxy -0.024441 0.104318 -0.039558 0.028006 -0.020992 -0.028061 2C 1f0 0.010474 0.000337 0.002436 0.001033 0.004744 -0.015554 2C 1f+1 0.008975 0.006772 -0.004414 0.006186 0.003140 -0.017532 2C 1f-1 -0.009595 -0.011304 0.003668 -0.002904 -0.019004 0.015480 2C 1f+2 -0.000229 0.007204 0.004894 -0.019159 0.001532 -0.001989 2C 1f-2 0.002724 -0.012781 0.005374 0.004523 -0.003731 -0.005239 2C 1f+3 0.010544 -0.015594 0.010558 0.006856 0.002524 -0.019904 2C 1f-3 0.001906 0.011449 -0.004708 -0.014383 -0.014175 -0.004888 3C 1s 0.005621 -0.004835 0.002998 -0.028594 0.022414 -0.015375 3C 2s 0.015197 -0.016958 0.011832 -0.089874 0.070623 -0.046634 3C 3s -0.129810 0.292009 -0.200166 0.960678 -0.607129 0.493004 3C 4s 0.164023 -1.218004 1.220304 -3.584507 1.619706 -2.014852 3C 5s -2.989539 0.350064 3.780668 6.318801 -4.696751 -0.268465 3C 1pz -0.025932 -0.088010 0.057004 -0.062337 -0.016784 0.131389 3C 1px 0.017121 0.067441 0.071053 -0.001551 -0.005179 0.116210 3C 1py 0.021889 -0.024893 0.007451 -0.019313 0.030282 0.194901 3C 2pz -0.041414 -0.324538 -0.128421 0.067689 -0.094941 -0.562148 3C 2px -0.157898 0.042870 0.031763 -0.206624 0.010656 -0.541847 3C 2py 0.025138 0.664600 -0.326867 0.420199 0.076157 -0.617940 3C 3pz -0.561852 -0.172636 0.710767 -0.275594 -0.170747 -0.620559 3C 3px -0.236631 0.396983 0.962730 0.011693 0.163346 0.243051 3C 3py 0.568374 0.449187 -0.752091 0.103462 -0.097511 0.903877 3C 1dz2 0.003735 0.017321 0.001865 0.007846 -0.004276 -0.006166 3C 1dxz 0.002889 -0.005265 -0.002199 0.002449 -0.005593 0.013942 3C 1dyz -0.000026 -0.013837 0.006103 -0.009853 0.004544 -0.001222 3C 1dx2y2 0.000167 0.006446 0.009976 -0.015294 0.003701 -0.017508 3C 1dxy -0.000877 0.007510 0.018768 -0.011573 0.002343 0.015242 3C 2dz2 -0.129012 -0.110477 -0.005290 -0.066372 -0.010954 -0.021741 3C 2dxz 0.162288 -0.385626 0.161766 -0.164847 0.013253 0.409494 3C 2dyz 0.174471 -0.007392 -0.082839 0.349583 -0.076946 0.087117 3C 2dx2y2 0.080070 0.072407 0.117600 0.060110 -0.015695 0.244206 3C 2dxy -0.206489 0.127183 0.050668 -0.062133 0.016124 0.030793 3C 1f0 -0.005358 0.013668 0.016871 -0.011159 0.017671 0.016551 3C 1f+1 -0.000449 0.004214 -0.000511 0.010580 -0.005055 0.010679 3C 1f-1 0.003010 0.008013 0.007420 -0.007876 0.010304 -0.003992 3C 1f+2 0.004772 0.011333 0.001418 0.010296 0.007310 0.002163 3C 1f-2 -0.012151 0.010324 -0.009869 0.021129 -0.001439 0.020334 3C 1f+3 0.005627 -0.000047 0.008454 0.000002 -0.017746 0.020003 3C 1f-3 0.015116 -0.022264 0.009476 -0.001590 0.002502 0.020353 4C 1s 0.013671 0.011036 -0.008498 0.025182 0.030774 -0.013316 4C 2s 0.039510 0.029623 -0.024074 0.077918 0.095729 -0.039825 4C 3s -0.293309 -0.020188 0.050378 -1.060869 -1.222936 0.213540 4C 4s 0.957259 -0.597737 -0.164690 3.341943 3.704407 -0.360670 4C 5s -0.397080 -1.011170 0.042204 2.433142 1.540084 3.387557 4C 1pz -0.027592 -0.182473 0.002936 0.003198 0.078335 -0.016892 4C 1px 0.046957 -0.044428 0.052989 0.007007 0.039271 -0.200452 4C 1py 0.033989 0.044141 -0.090873 0.060874 -0.187332 0.207022 4C 2pz 0.274036 -0.742081 0.073140 1.370002 0.699105 0.479558 4C 2px -0.156670 -0.074905 -0.297681 0.380353 0.360666 0.287465 4C 2py 0.013577 -0.757255 0.060953 0.886201 0.924996 -0.158477 4C 3pz 2.920351 -3.638749 -4.060219 -0.772247 0.486091 3.457157 4C 3px -0.030562 -0.951690 -0.816337 -0.023622 0.181129 1.164851 4C 3py 1.821278 -1.910136 -2.907927 -0.084426 0.065749 3.033878 4C 1dz2 -0.001116 -0.009295 0.008905 -0.004245 -0.006899 -0.012695 4C 1dxz -0.012096 -0.001482 -0.002199 -0.012462 -0.012904 0.002503 4C 1dyz -0.010483 0.005855 0.007988 0.000355 0.005869 0.021529 4C 1dx2y2 -0.001133 -0.013674 -0.005240 0.026968 0.022968 -0.016084 4C 1dxy 0.005949 -0.009034 0.006046 0.013682 0.014395 0.001210 4C 2dz2 -0.031000 0.302484 -0.019738 -0.610884 -0.315022 -0.113266 4C 2dxz 0.094465 0.613087 -0.152404 -0.409408 -0.302084 -0.928434 4C 2dyz -0.181553 0.354336 0.050639 -0.339927 -0.013060 -0.004580 4C 2dx2y2 -0.290842 -0.828375 0.150456 0.841136 0.502996 0.622604 4C 2dxy 0.193727 -0.293841 0.275614 0.450124 0.307229 -0.058218 4C 1f0 0.002464 0.007033 -0.004082 -0.024503 -0.021970 -0.002076 4C 1f+1 -0.004497 0.024713 -0.013866 -0.066818 -0.060956 -0.004361 4C 1f-1 0.007159 -0.007601 -0.006496 0.025835 0.009660 0.003956 4C 1f+2 0.004727 -0.009141 0.017473 0.041392 0.040404 0.004173 4C 1f-2 0.006989 -0.001679 -0.004131 0.019736 0.013999 -0.000894 4C 1f+3 0.010175 -0.006601 0.007803 0.014802 0.010017 -0.000721 4C 1f-3 0.000623 0.020493 -0.003158 -0.060179 -0.063022 -0.010381 5C 1s -0.002204 0.015987 0.017083 -0.026981 0.035887 -0.005244 5C 2s -0.005968 0.044044 0.050591 -0.083583 0.111196 -0.016814 5C 3s 0.032533 -0.166621 -0.410899 1.116790 -1.329171 0.421769 5C 4s -0.272769 0.081856 1.358099 -3.520412 3.762940 -1.673619 5C 5s -0.453619 -1.213998 -0.342490 -2.288963 1.464833 -3.493346 5C 1pz -0.024328 -0.176221 0.001356 0.070055 0.046702 0.131132 5C 1px 0.100169 -0.052898 0.080655 0.038998 -0.005281 0.091272 5C 1py 0.064066 -0.011259 -0.030442 0.097107 0.120497 0.199898 5C 2pz -0.108421 -0.071132 0.270618 -0.976906 0.409991 -0.684043 5C 2px 0.295223 -0.474500 0.059389 -0.776277 0.349646 -0.254232 5C 2py 0.057980 0.639635 -0.330409 1.136891 -0.844009 0.143756 5C 3pz -1.917538 -1.163051 3.195606 0.501432 0.143450 -2.153982 5C 3px -2.211213 -0.822095 1.058411 -0.057703 -0.189934 -2.105065 5C 3py 2.801040 0.544559 -4.281699 -0.202093 0.428725 3.726080 5C 1dz2 0.001513 -0.012626 0.004070 0.008211 -0.011948 0.026907 5C 1dxz -0.007563 -0.008819 -0.014651 0.012193 -0.012833 0.004168 5C 1dyz -0.004529 0.010741 0.007454 0.009642 -0.014478 0.003046 5C 1dx2y2 -0.007930 -0.014609 0.009091 -0.029723 0.015984 0.009483 5C 1dxy 0.002035 0.003262 0.006979 -0.002708 0.002812 0.006260 5C 2dz2 -0.278347 0.191311 0.002302 0.286163 -0.241707 0.311824 5C 2dxz 0.213543 0.445551 -0.008770 0.625627 -0.240783 0.672163 5C 2dyz 0.262452 0.067492 0.303201 -0.040061 -0.167204 0.327160 5C 2dx2y2 0.360135 -0.919718 0.196473 -0.842877 0.371682 -0.425912 5C 2dxy -0.548796 -0.271409 -0.157147 -0.421961 0.081648 -0.572549 5C 1f0 0.007308 0.003915 -0.013794 0.048331 -0.037969 0.022114 5C 1f+1 -0.006188 0.015351 -0.007676 0.057930 -0.048077 0.018069 5C 1f-1 -0.000618 -0.000763 -0.008546 0.014811 -0.012661 0.007974 5C 1f+2 -0.004189 0.009528 -0.006797 0.009920 -0.007939 0.003809 5C 1f-2 -0.006698 -0.001711 -0.000591 -0.024820 0.027904 -0.014114 5C 1f+3 -0.008182 0.015078 0.000070 0.042985 -0.043333 0.028734 5C 1f-3 0.001370 -0.010026 0.010434 -0.056883 0.055159 -0.029314 6C 1s -0.008412 -0.013544 0.016682 0.027150 -0.038995 -0.005988 6C 2s -0.023207 -0.037177 0.049057 0.084145 -0.120944 -0.019429 6C 3s 0.109018 0.126021 -0.372977 -1.109958 1.463956 0.488998 6C 4s -0.280645 0.068799 1.238038 3.474531 -4.216588 -2.048474 6C 5s -0.115133 1.340494 -0.544021 2.057311 -1.776553 -3.494721 6C 1pz -0.010135 -0.181393 0.022550 0.071959 0.040254 -0.143990 6C 1px -0.110266 -0.031249 -0.061206 0.013995 0.010345 -0.104085 6C 1py -0.071773 0.018120 0.035328 0.083582 0.118301 -0.227353 6C 2pz 0.224783 -0.155624 -0.197194 -0.965395 0.495398 0.655362 6C 2px -0.337267 -0.448894 0.038556 -0.731477 0.405695 0.294652 6C 2py -0.070081 0.710648 0.165943 1.145292 -0.936234 -0.092459 6C 3pz 1.380899 -2.080654 -3.082332 0.652478 0.321142 2.191941 6C 3px 1.833568 -1.620993 -1.005881 0.263358 -0.148587 2.297610 6C 3py -2.334571 1.906636 4.233599 -0.500885 0.176971 -4.245480 6C 1dz2 0.005572 0.011828 0.003521 -0.007182 0.013950 0.024071 6C 1dxz -0.004002 0.009519 -0.014309 -0.012253 0.015262 0.004263 6C 1dyz -0.007463 -0.008569 0.008579 -0.009678 0.014852 0.003129 6C 1dx2y2 -0.004733 0.016820 0.006719 0.029806 -0.017592 0.001385 6C 1dxy 0.000709 -0.003108 0.006698 0.004166 -0.002658 0.004169 6C 2dz2 -0.307044 -0.128304 0.047986 -0.308992 0.317032 0.255716 6C 2dxz 0.173479 -0.524575 0.061594 -0.544944 0.279580 0.675854 6C 2dyz 0.155838 -0.085627 0.262949 0.092411 0.148600 0.383579 6C 2dx2y2 0.504487 0.859301 0.036938 0.871693 -0.505457 -0.392669 6C 2dxy -0.546283 0.434675 -0.196365 0.338786 -0.054413 -0.572719 6C 1f0 -0.011198 0.008029 0.010052 0.049308 -0.043423 -0.020813 6C 1f+1 0.008005 0.014874 0.003658 0.056566 -0.053441 -0.024551 6C 1f-1 -0.002206 0.000575 0.007008 0.015350 -0.015664 -0.005759 6C 1f+2 0.003280 0.010087 0.004158 0.009982 -0.010284 0.002060 6C 1f-2 0.004364 -0.001662 0.000766 -0.024699 0.030702 0.020125 6C 1f+3 0.012299 0.012419 -0.002879 0.040654 -0.049724 -0.034541 6C 1f-3 -0.001420 -0.010858 -0.006349 -0.056117 0.060940 0.030843 7C 1s 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0.002698 0Cr 4s 0.010744 0.048923 0.055032 0.004052 -0.041943 -0.006783 0Cr 5s -0.394759 0.398909 -0.768602 0.172915 0.575965 -0.042160 0Cr 6s -0.112026 0.135313 -0.108361 -0.024383 0.128198 0.003856 0Cr 1pz 0.036561 0.031038 -0.011143 0.010088 0.036821 -0.017268 0Cr 1px -0.015492 0.004350 -0.024705 0.001651 0.034788 -0.008997 0Cr 1py 0.079573 -0.008822 -0.012776 0.026380 0.005106 0.013048 0Cr 2pz -0.147541 -0.127798 0.047494 -0.041656 -0.151783 0.070345 0Cr 2px 0.060802 -0.015622 0.095282 -0.003728 -0.137948 0.035521 0Cr 2py -0.323712 0.035677 0.050804 -0.106270 -0.020851 -0.051995 0Cr 3pz 0.269722 0.277186 -0.110280 0.106394 0.310698 -0.139006 0Cr 3px -0.077729 0.001147 -0.102895 -0.018688 0.202654 -0.059911 0Cr 3py 0.617356 -0.067154 -0.083412 0.218688 0.056466 0.080762 0Cr 1dz2 0.009312 0.033927 0.027392 -0.030749 0.020647 0.001378 0Cr 1dxz -0.029440 0.038923 -0.071053 0.026012 -0.028783 -0.005776 0Cr 1dyz 0.014842 0.029058 0.037420 -0.048437 -0.014054 0.016641 0Cr 1dx2y2 0.018500 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0.002128 1Cr 1dxy 0.031266 -0.034403 -0.008910 0.070289 0.039748 -0.025709 1Cr 2dz2 0.005436 -0.013988 -0.017851 0.031814 0.023016 0.015407 1Cr 2dxz -0.003439 -0.043530 -0.030547 -0.014087 0.012004 0.006052 1Cr 2dyz 0.003151 -0.027099 -0.007446 0.011010 0.021382 0.069782 1Cr 2dx2y2 0.007790 0.047883 0.028809 -0.005604 -0.022244 0.018374 1Cr 2dxy -0.008299 0.029488 0.023792 -0.056244 -0.022415 0.034784 1Cr 3dz2 0.254634 -0.086661 0.351463 0.053405 -0.293956 -0.165178 1Cr 3dxz 0.052012 0.050250 0.254029 -0.024023 -0.349166 0.065534 1Cr 3dyz 0.244493 -0.061794 0.135706 0.373837 -0.419824 -0.490885 1Cr 3dx2y2 -0.224183 -0.041273 -0.681848 0.084008 0.495118 -0.102326 1Cr 3dxy -0.183787 -0.070234 -0.273165 0.024767 0.038725 -0.011249 1Cr 4pz -0.275789 0.669173 -0.161965 0.762871 -0.709502 -0.167704 1Cr 4px -0.337695 -0.113814 -0.534169 -0.562595 0.595406 0.303437 1Cr 4py -0.638926 -0.183600 -0.853239 0.846305 -0.560795 -0.542513 1Cr 4dz2 0.084545 -0.217693 0.243928 0.160555 -0.227042 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-6.274965 4.339837 -1.973061 2.418970 -2.228618 5.492714 2C 1pz -0.094632 -0.060809 0.078926 0.048249 0.120260 0.156725 2C 1px -0.131338 -0.040862 -0.080560 -0.102389 0.209585 0.086930 2C 1py 0.084046 -0.039779 0.118397 0.061250 -0.196031 -0.202964 2C 2pz 0.675790 0.340232 0.032860 -0.146167 -0.448913 -0.361268 2C 2px 0.607583 0.186459 0.350540 0.504045 -0.936672 -0.518066 2C 2py -0.504912 0.157218 -0.416823 -0.248083 0.967496 1.209847 2C 3pz -0.934278 -0.160872 0.363260 0.463006 -0.036515 1.497841 2C 3px -0.322174 -0.346504 -0.093193 -0.058162 0.437310 -0.175387 2C 3py -0.004237 -0.220460 0.472499 0.299350 -0.258599 0.158692 2C 1dz2 -0.006350 0.014637 -0.021403 -0.010628 -0.006021 -0.014238 2C 1dxz -0.008509 0.007229 -0.003159 -0.005505 0.007438 0.014894 2C 1dyz -0.000853 0.021573 -0.021293 -0.009936 0.008714 0.015712 2C 1dx2y2 -0.024209 -0.022953 -0.007034 -0.009732 0.029449 0.029192 2C 1dxy 0.018222 0.005158 0.012026 0.011358 -0.021957 -0.010887 2C 2dz2 0.161535 0.033507 0.122593 0.143302 -0.035394 0.122390 2C 2dxz -0.284710 0.041969 -0.316997 -0.409208 0.390106 0.230486 2C 2dyz 0.073560 0.087377 -0.079349 -0.093108 0.099037 0.101231 2C 2dx2y2 -0.344815 -0.116205 -0.045087 0.009783 0.463064 0.414270 2C 2dxy 0.077657 0.007086 -0.030826 -0.041791 -0.099115 -0.237992 2C 1f0 -0.002579 -0.006311 0.000084 -0.003919 0.032315 0.016277 2C 1f+1 0.006135 -0.013621 0.006365 -0.002320 0.030188 -0.002317 2C 1f-1 0.019853 0.012675 0.010997 -0.000358 0.017937 -0.006032 2C 1f+2 -0.022097 0.026033 -0.029404 -0.007415 -0.030123 0.005172 2C 1f-2 0.000080 0.001638 0.005982 -0.010515 0.018986 0.007013 2C 1f+3 -0.016956 0.000886 -0.007200 -0.017237 0.033402 0.030669 2C 1f-3 -0.006829 0.026732 -0.012839 0.002914 -0.008422 -0.003835 3C 1s 0.003001 -0.037180 -0.008184 0.017068 0.005909 0.000179 3C 2s 0.007912 -0.108497 -0.022346 0.049684 0.018192 0.001857 3C 3s -0.000043 1.026269 0.200345 -0.497290 -0.171559 -0.006598 3C 4s 0.180569 -3.560082 -0.827034 1.508823 0.254615 -0.860248 3C 5s 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-0.109061 0.025868 -0.186927 3C 2dxz 0.115827 -0.225015 -0.513957 -0.348372 0.168798 -0.168765 3C 2dyz -0.006721 -0.127742 -0.072299 0.198333 -0.008858 0.272800 3C 2dx2y2 0.189444 -0.204581 -0.243671 -0.164348 -0.011006 -0.042866 3C 2dxy 0.365613 -0.123707 -0.244693 -0.345720 -0.118711 -0.573607 3C 1f0 0.024999 -0.022458 -0.030768 -0.027854 -0.002131 -0.023433 3C 1f+1 -0.008273 0.005605 -0.007664 -0.016636 -0.010562 -0.001217 3C 1f-1 0.007607 -0.011357 0.008544 0.009146 0.005491 0.009985 3C 1f+2 -0.002239 0.018636 0.014861 0.001229 -0.004450 0.013272 3C 1f-2 0.008353 0.046043 0.009109 -0.032311 -0.000274 -0.008417 3C 1f+3 0.004769 0.011275 -0.015233 -0.016337 0.005795 -0.013864 3C 1f-3 0.011235 -0.017210 -0.037664 -0.019618 -0.004945 -0.027812 4C 1s 0.005046 -0.029258 0.000926 0.004203 -0.007664 -0.007486 4C 2s 0.013935 -0.090950 0.003757 0.012822 -0.025150 -0.021940 4C 3s -0.043643 1.150694 -0.193909 -0.136941 0.382638 -0.028149 4C 4s -0.385420 -3.796811 1.341704 0.635415 -1.140240 0.742238 4C 5s 0.712197 -1.359744 -0.297015 -1.849325 -0.812913 2.114787 4C 1pz 0.020385 -0.030690 0.054764 -0.007812 0.127656 0.218751 4C 1px -0.058193 -0.023734 -0.095524 -0.103212 0.216908 0.119782 4C 1py -0.107786 0.056203 -0.008071 0.011160 -0.327849 -0.279623 4C 2pz 0.420357 -0.558130 0.210464 0.065512 0.010123 -0.056399 4C 2px 0.263440 -0.142310 0.650011 -0.371122 -0.482589 0.015570 4C 2py 0.502350 -0.485538 0.435932 -0.138638 0.525002 0.659892 4C 3pz -2.782067 -0.901000 0.705849 1.204494 -0.801626 5.037729 4C 3px 0.034249 -0.326598 1.181084 0.009457 -0.950902 1.426548 4C 3py -2.203185 -0.790312 0.720413 0.687650 -1.269608 3.034533 4C 1dz2 -0.001560 0.013814 -0.014516 -0.006806 0.012315 0.012424 4C 1dxz 0.007530 0.011033 0.000410 0.003554 0.001933 0.003574 4C 1dyz 0.009292 -0.000244 -0.006276 -0.003715 -0.010791 -0.001896 4C 1dx2y2 -0.008608 -0.025050 0.013101 0.011150 -0.004801 0.009935 4C 1dxy 0.000107 -0.003633 0.008449 -0.002870 -0.003186 0.007791 4C 2dz2 -0.116570 0.189692 0.013069 0.348821 -0.239656 -0.197912 4C 2dxz -0.332158 0.223520 -0.331843 -0.319770 0.196939 -0.457559 4C 2dyz -0.236204 -0.016725 -0.186874 -0.010569 -0.216579 -0.023445 4C 2dx2y2 0.228858 -0.400880 0.208274 -0.078042 -0.084622 0.519163 4C 2dxy -0.156805 -0.164619 -0.061645 -0.461127 0.097759 0.287282 4C 1f0 0.004286 0.021415 -0.007430 -0.014237 0.016394 -0.006552 4C 1f+1 0.004124 0.049230 -0.022061 -0.000652 0.022026 -0.014667 4C 1f-1 0.033483 -0.013844 -0.009755 -0.007845 0.017450 -0.015383 4C 1f+2 -0.015924 -0.042887 0.002611 0.015878 -0.012082 0.012014 4C 1f-2 0.009098 -0.010147 0.002468 -0.008690 0.006669 -0.002005 4C 1f+3 0.005919 -0.009153 -0.006547 0.004299 0.007009 -0.004401 4C 1f-3 -0.006492 0.051772 -0.021417 0.012931 0.020642 -0.018840 5C 1s 0.009155 -0.029699 -0.001139 0.006436 -0.000700 0.003567 5C 2s 0.029331 -0.092010 -0.002941 0.020132 -0.002602 0.010203 5C 3s -0.463410 1.133663 0.035616 -0.271530 0.094683 0.163485 5C 4s 1.873028 -3.596056 0.041798 0.759051 -0.829884 -1.093814 5C 5s 0.658309 -0.839977 -0.354409 0.775642 2.621066 -2.358900 5C 1pz -0.084306 -0.096337 -0.295247 -0.307301 -0.270582 -0.258839 5C 1px -0.046646 -0.085609 -0.097312 -0.068532 -0.022674 0.082086 5C 1py -0.111631 -0.162861 -0.301998 -0.248567 -0.202590 -0.111838 5C 2pz 0.053218 -0.206957 0.429451 0.361511 0.504650 0.230290 5C 2px 0.238142 -0.288632 0.016167 0.756419 -0.048022 -0.500055 5C 2py 0.174570 0.773099 0.416111 0.375141 0.181425 0.460986 5C 3pz 0.542852 0.251932 -0.111054 -0.376081 -1.392972 -2.895001 5C 3px 0.938578 0.320019 0.623661 0.286629 -0.870273 -2.762372 5C 3py -2.008063 -0.955893 -0.489803 -0.004665 0.664596 3.685531 5C 1dz2 -0.002309 0.005174 -0.011420 -0.010457 0.007778 -0.008116 5C 1dxz -0.005567 0.010271 0.004818 -0.010526 0.004230 -0.005932 5C 1dyz -0.000678 0.005805 0.002343 -0.000274 -0.008317 0.007833 5C 1dx2y2 0.018451 -0.020925 0.000149 -0.004543 -0.007816 -0.014738 5C 1dxy 0.003883 -0.006911 0.006555 -0.010656 -0.005070 0.008731 5C 2dz2 0.033165 0.265429 0.176128 -0.169457 -0.085331 0.090669 5C 2dxz -0.078813 0.087874 0.014839 -0.043226 -0.046764 0.710584 5C 2dyz -0.225706 -0.016365 -0.116994 0.018779 -0.036527 0.322404 5C 2dx2y2 -0.023257 -0.475632 -0.154245 0.331878 0.217633 -0.368498 5C 2dxy 0.009763 0.092935 0.262811 -0.173335 0.021230 -0.504008 5C 1f0 -0.002516 0.036264 -0.004400 -0.002223 -0.018538 -0.004089 5C 1f+1 -0.026744 0.039915 0.001108 -0.024544 -0.001069 0.021085 5C 1f-1 0.002671 0.015918 0.013339 0.003398 -0.005305 -0.003528 5C 1f+2 0.012919 0.008120 0.004117 -0.011312 -0.008416 -0.005471 5C 1f-2 0.020422 -0.021479 0.004983 -0.004389 -0.013429 -0.011627 5C 1f+3 -0.027756 0.037595 0.000650 -0.016246 0.015731 0.027773 5C 1f-3 0.015542 -0.048179 -0.011225 0.009539 -0.005040 -0.015028 6C 1s 0.000510 -0.025560 -0.005752 0.008134 0.006100 0.001730 6C 2s 0.001021 -0.079128 -0.018381 0.025047 0.019216 0.004472 6C 3s -0.002950 0.968281 0.268106 -0.307449 -0.323155 0.225597 6C 4s -0.258824 -3.102433 -0.978776 0.868403 1.598242 -1.170509 6C 5s 1.054447 -0.862958 -0.638973 0.607051 -2.066338 -2.569042 6C 1pz 0.037718 0.083213 -0.385622 0.077142 -0.305973 0.268997 6C 1px -0.039128 0.079542 -0.134607 -0.004540 -0.001446 -0.044227 6C 1py -0.002941 0.140509 -0.371549 0.022000 -0.229159 0.136305 6C 2pz -0.336250 0.196379 0.538776 0.009670 0.446496 -0.305903 6C 2px -0.078208 0.261855 0.609163 -0.570696 -0.119805 0.342373 6C 2py 0.246472 -0.707218 0.474649 -0.136151 0.369155 -0.377468 6C 3pz -0.052193 -0.513543 -0.044174 0.239206 -1.553395 3.126107 6C 3px 0.364290 -0.414659 1.068573 0.098351 -1.112325 2.588155 6C 3py -0.735581 0.943763 -0.825008 -0.028533 0.826960 -3.905253 6C 1dz2 -0.011491 0.000382 0.015147 -0.001478 -0.008013 -0.007408 6C 1dxz -0.002315 0.008326 0.003431 -0.013234 -0.004861 -0.003962 6C 1dyz -0.001006 0.004279 -0.000680 0.000079 0.006173 0.009927 6C 1dx2y2 -0.018797 -0.021963 -0.001598 -0.000161 0.012890 -0.010957 6C 1dxy -0.006722 -0.006867 0.002519 -0.010828 0.004396 0.009087 6C 2dz2 -0.293322 0.206205 -0.021190 -0.198457 0.071844 0.171269 6C 2dxz -0.131868 0.082706 0.121247 0.025203 -0.100962 0.603123 6C 2dyz 0.145189 -0.038406 0.132355 0.071193 -0.039054 0.335880 6C 2dx2y2 0.402282 -0.427760 -0.121940 0.244546 -0.159454 -0.382679 6C 2dxy 0.030806 0.079173 -0.161018 -0.357118 0.115326 -0.341718 6C 1f0 0.013813 -0.033421 -0.005813 -0.002650 -0.011100 0.004567 6C 1f+1 -0.005290 -0.035730 -0.021847 0.022115 0.007971 -0.020162 6C 1f-1 0.009710 -0.015604 0.011233 0.005945 -0.002776 0.002165 6C 1f+2 0.017980 -0.006888 -0.003230 0.008087 -0.008586 0.006551 6C 1f-2 0.010763 0.016863 0.004155 0.003840 -0.019723 0.014791 6C 1f+3 -0.005034 -0.030745 -0.016699 0.015524 0.023529 -0.029445 6C 1f-3 -0.008368 0.040534 0.003669 -0.014278 -0.016278 0.018547 7C 1s 0.005628 -0.025338 -0.003601 -0.003430 0.011923 -0.003504 7C 2s 0.018088 -0.078315 -0.011242 -0.011749 0.037989 -0.009390 7C 3s -0.220541 0.967374 0.195129 0.248323 -0.506424 -0.202634 7C 4s 1.066253 -3.081794 -1.196248 -1.185607 1.468087 1.286458 7C 5s -2.026017 -1.736544 1.475081 -0.922359 0.780533 2.983677 7C 1pz -0.019071 0.018157 0.036024 0.022866 0.129590 -0.144187 7C 1px -0.088246 0.018637 -0.153482 0.054695 0.263222 -0.027365 7C 1py 0.032015 -0.046041 -0.009655 0.002357 -0.333641 0.136026 7C 2pz 0.484127 0.697537 0.215868 0.098124 -0.022987 -0.341087 7C 2px 0.444433 0.139020 0.228205 0.585018 -0.629794 -0.320390 7C 2py 0.297950 0.533678 0.248803 0.320543 0.487853 -0.699982 7C 3pz -1.600654 0.058190 0.467954 0.191238 -0.262957 -4.480033 7C 3px 0.186853 0.114224 0.864417 0.473485 -1.072290 -1.469278 7C 3py -1.157821 0.251930 0.441892 0.330738 -1.056256 -3.069855 7C 1dz2 0.005012 0.010521 0.015975 0.005164 -0.015557 0.009872 7C 1dxz -0.006417 0.007655 -0.004024 0.007739 -0.002410 0.004032 7C 1dyz -0.017790 -0.001502 0.006362 0.004506 0.010428 0.000365 7C 1dx2y2 0.020286 -0.019406 -0.015374 -0.006809 0.006156 0.013679 7C 1dxy -0.000432 -0.002097 -0.003278 -0.007821 0.004315 0.010217 7C 2dz2 0.288364 0.265469 -0.271427 0.265443 0.291312 -0.267914 7C 2dxz 0.404539 0.264978 0.495121 -0.172340 -0.279439 -0.627927 7C 2dyz 0.206446 0.086345 0.176254 0.045618 0.197983 -0.124350 7C 2dx2y2 -0.414139 -0.471801 -0.076771 -0.135011 0.067460 0.746073 7C 2dxy -0.031279 -0.164459 0.436448 -0.389154 -0.180260 0.316768 7C 1f0 0.008872 -0.016925 -0.013584 0.001929 0.016657 0.013296 7C 1f+1 0.007303 -0.040777 -0.013176 -0.021927 0.026691 0.027126 7C 1f-1 0.031549 0.025469 -0.007846 -0.004030 0.016685 0.005297 7C 1f+2 -0.021324 0.032976 0.009754 0.000537 -0.012628 -0.012498 7C 1f-2 0.008123 0.012844 -0.002369 0.008668 0.004029 -0.003988 7C 1f+3 0.002807 0.010326 -0.000027 -0.005614 0.006803 0.004697 7C 1f-3 -0.005763 -0.044651 -0.005022 -0.027797 0.027214 0.028458 8C 1s 0.015872 -0.034880 -0.006790 0.017748 0.000359 0.003518 8C 2s 0.047529 -0.101218 -0.020678 0.050296 0.000032 0.011410 8C 3s -0.545234 0.965112 0.212455 -0.463996 0.003794 -0.136597 8C 4s 1.740442 -3.469516 -0.638860 1.558145 0.459526 -0.162614 8C 5s -2.726260 6.482843 0.684756 -2.771492 1.883180 -3.664233 8C 1pz 0.241359 0.162945 -0.258768 -0.016680 -0.100585 0.276966 8C 1px 0.030752 0.149822 -0.065514 -0.060356 0.006636 -0.069824 8C 1py 0.173873 0.105310 -0.296512 0.011648 0.047450 0.163487 8C 2pz -1.013287 -0.862487 1.045961 0.248134 0.383019 -0.919216 8C 2px -0.233157 -0.722312 0.447266 0.388748 -0.135727 0.113521 8C 2py -0.672848 -0.312284 1.259522 -0.138337 -0.221355 -0.922737 8C 3pz 0.549746 0.110445 -0.136819 0.024838 -0.318482 1.140499 8C 3px 0.231731 0.366841 -0.176370 -0.206648 -0.198940 -0.201567 8C 3py 0.431655 0.218883 -0.549669 -0.047264 0.768744 -0.623486 8C 1dz2 0.002739 0.005077 -0.002629 0.005734 -0.009532 0.013816 8C 1dxz -0.025960 -0.009942 0.030396 0.003576 -0.001710 -0.029168 8C 1dyz 0.002040 -0.016472 -0.011430 0.008155 0.014142 0.002835 8C 1dx2y2 -0.013722 -0.015715 0.001667 0.009718 0.003582 -0.023096 8C 1dxy -0.023421 -0.033229 0.031359 0.006489 0.004546 -0.017713 8C 2dz2 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0.113490 0.940644 -0.295136 0.506101 -0.591560 2C 2px 0.053188 -0.262945 0.670033 0.615973 -0.513566 0.289265 2C 2py 0.336568 -0.998412 -0.947131 0.943447 0.035564 0.990427 2C 3pz 0.055896 -0.190889 0.189522 -0.002141 -0.060887 -0.060061 2C 3px -0.017368 0.337243 -0.462669 -0.751825 0.069845 -0.275261 2C 3py -0.437004 0.264054 0.339427 -0.448672 -0.148232 -0.544353 2C 1dz2 -0.003292 -0.005619 0.003804 -0.010549 0.019954 0.002914 2C 1dxz 0.006030 -0.017405 0.001440 0.005661 0.000169 0.009422 2C 1dyz -0.003608 -0.025066 -0.017109 0.017302 0.010242 0.015071 2C 1dx2y2 0.012828 -0.006931 -0.045319 0.017734 -0.016900 0.032234 2C 1dxy 0.006030 -0.001965 0.020262 0.013466 -0.022997 0.006431 2C 2dz2 0.256390 -0.305677 0.012580 0.482210 -0.178977 0.354699 2C 2dxz 0.010418 0.173723 -0.122779 -0.493722 0.510885 -0.338770 2C 2dyz 0.150409 -0.292476 -0.035845 0.284479 0.044877 0.235444 2C 2dx2y2 -0.026697 -0.243244 -0.536729 0.290720 -0.136117 0.419187 2C 2dxy -0.033221 0.140013 0.122304 -0.208196 0.123491 -0.183271 2C 1f0 -0.005697 -0.012827 -0.034123 0.020061 -0.008643 0.022341 2C 1f+1 -0.003108 0.013897 -0.026345 -0.002834 -0.003984 0.004432 2C 1f-1 0.012147 0.006520 0.005847 0.000372 0.016830 -0.013628 2C 1f+2 -0.025248 -0.041524 0.026018 0.001339 0.020584 0.005220 2C 1f-2 0.006140 0.016759 0.002643 -0.016958 0.012810 -0.016942 2C 1f+3 0.003493 -0.001631 -0.020592 -0.004901 0.011789 0.000876 2C 1f-3 -0.002904 -0.039228 0.011181 0.021900 0.012731 0.014456 3C 1s 0.031878 -0.021264 0.028763 0.001669 0.013069 -0.023819 3C 2s 0.092748 -0.061656 0.083781 0.003346 0.036579 -0.065185 3C 3s -1.010796 0.568168 -0.787798 0.046503 -0.433183 0.690511 3C 4s 4.065021 -2.098490 2.596406 -0.320351 1.385379 -2.464149 3C 5s -7.954649 4.178845 -4.327376 0.965247 -0.646922 -0.091520 3C 1pz 0.030373 -0.129288 -0.133694 0.013395 -0.030860 0.049549 3C 1px 0.009394 -0.024313 0.031648 0.037344 0.157190 -0.193313 3C 1py -0.006372 -0.117671 -0.143717 0.024089 0.028970 0.123906 3C 2pz -0.163268 0.707433 0.171061 -0.311696 0.029490 0.006356 3C 2px 0.184203 0.168256 -0.115729 -0.172828 -0.949611 1.218639 3C 2py 0.018056 0.308758 1.003243 0.180859 -0.172781 -0.691059 3C 3pz -0.238741 -0.149450 -0.148253 0.047107 0.068427 -0.196541 3C 3px -0.062933 0.015281 0.237916 0.185438 0.416225 -1.026786 3C 3py 0.313906 -0.144475 -0.305469 -0.002753 -0.119393 0.660050 3C 1dz2 -0.008032 0.002557 -0.001928 0.009274 0.009342 -0.004142 3C 1dxz 0.001192 -0.009688 -0.024780 0.001740 0.005161 0.009009 3C 1dyz 0.004658 0.006598 0.012269 -0.004331 0.004523 -0.028974 3C 1dx2y2 0.011976 -0.013799 -0.004179 0.004215 -0.015116 0.008592 3C 1dxy 0.001309 -0.018685 -0.008691 0.009895 0.013058 -0.009286 3C 2dz2 0.034050 0.011579 -0.044733 -0.053561 -0.117582 0.165590 3C 2dxz -0.116837 -0.140883 -0.285142 -0.033946 0.418846 -0.125590 3C 2dyz -0.312437 0.021423 0.147290 0.153911 0.488857 -0.716850 3C 2dx2y2 -0.054363 -0.110247 0.032783 0.108299 0.201686 -0.248184 3C 2dxy 0.189257 -0.219159 -0.035099 0.060321 -0.300387 0.264109 3C 1f0 -0.000634 -0.020539 -0.009377 0.011674 -0.010932 0.014094 3C 1f+1 0.001148 -0.000459 -0.010311 0.001034 -0.004668 0.014449 3C 1f-1 -0.003011 0.000177 0.015033 0.004615 0.002373 -0.012280 3C 1f+2 -0.030236 0.015034 -0.006930 0.002424 -0.016295 0.023313 3C 1f-2 -0.056535 0.020911 -0.040169 -0.001128 -0.040034 0.065058 3C 1f+3 0.010798 -0.001560 -0.022419 -0.002271 0.001471 0.016274 3C 1f-3 -0.010579 -0.012748 -0.020581 0.004491 0.024665 -0.010999 4C 1s -0.000561 0.016431 -0.010437 -0.009751 -0.023096 0.007029 4C 2s -0.001184 0.052448 -0.031178 -0.031764 -0.070730 0.019596 4C 3s -0.075218 -0.804005 0.320639 0.407663 0.906487 -0.110013 4C 4s 0.268400 2.681232 -0.901859 -1.261938 -2.910212 -0.031394 4C 5s 2.195064 3.089937 -1.473745 -0.241414 -1.491975 0.299310 4C 1pz -0.146137 -0.142220 -0.086915 0.188474 -0.048587 0.116037 4C 1px -0.174190 0.030419 -0.161303 -0.126210 0.178682 -0.061458 4C 1py 0.325812 0.171492 0.313961 -0.235579 0.088664 -0.223538 4C 2pz 0.851215 0.683109 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0.458400 -0.423703 -0.509990 6C 1f0 -0.014412 -0.014910 0.031675 -0.009258 -0.005518 0.013052 6C 1f+1 -0.001530 -0.012303 0.015087 0.004645 -0.018098 -0.000822 6C 1f-1 -0.008701 -0.015167 0.003772 -0.008220 -0.000732 0.001832 6C 1f+2 -0.014680 -0.007150 -0.000518 -0.008317 0.002519 -0.009300 6C 1f-2 -0.020101 0.006364 -0.017927 -0.000432 0.012283 -0.018985 6C 1f+3 0.012405 -0.004292 0.005061 0.002112 -0.008257 -0.003262 6C 1f-3 -0.003616 0.020353 -0.016931 0.000342 0.020933 -0.002661 7C 1s 0.004451 0.015126 0.002398 0.024355 -0.011969 -0.007586 7C 2s 0.013351 0.048678 0.008681 0.075259 -0.036156 -0.020936 7C 3s -0.166628 -0.764526 -0.143346 -0.861513 0.514026 0.098343 7C 4s 0.694626 2.612285 0.518761 2.512439 -1.771517 0.118195 7C 5s -1.282989 2.552792 -0.758004 0.885743 -1.574403 -0.513588 7C 1pz -0.216846 0.136569 0.161502 0.106052 0.089278 0.128679 7C 1px -0.137497 -0.051815 0.159231 -0.060110 -0.206046 -0.079146 7C 1py 0.403063 -0.181691 -0.360732 -0.004566 -0.103900 -0.258698 7C 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-0.010561 -0.282080 3C 2dx2y2 -0.166857 -0.391861 -0.075956 -0.019589 0.017887 0.232702 3C 2dxy -0.274629 -0.493380 0.062800 0.214167 0.222025 0.364868 3C 1f0 -0.023365 -0.036483 0.014870 0.028568 0.027352 0.025377 3C 1f+1 -0.006477 -0.017722 -0.001689 -0.005408 0.001430 0.008396 3C 1f-1 -0.000224 0.000132 -0.004882 -0.006846 -0.004787 0.009309 3C 1f+2 -0.012607 0.003780 0.000607 -0.011914 -0.002356 0.025454 3C 1f-2 -0.027400 0.014097 0.019856 0.018807 0.018299 0.029682 3C 1f+3 -0.031411 -0.049888 0.006232 0.017553 0.012726 0.012410 3C 1f-3 -0.003498 0.019821 0.020018 0.034233 0.015175 -0.030803 4C 1s 0.000713 -0.009768 0.001805 0.007530 -0.002534 0.001892 4C 2s 0.001067 -0.032080 0.006202 0.023472 -0.007738 0.005146 4C 3s 0.040131 0.471660 -0.152134 -0.335874 0.060395 0.010493 4C 4s -0.258849 -1.478019 0.959980 1.166483 0.020604 -0.105053 4C 5s 0.069903 0.917799 -0.324510 -1.237479 1.546258 0.886575 4C 1pz 0.140051 -0.107164 0.022830 0.011143 -0.145836 -0.188845 4C 1px 0.085860 -0.099576 0.043844 0.003142 -0.029115 -0.103899 4C 1py -0.277285 0.092975 -0.073657 0.086341 0.096051 0.192888 4C 2pz -0.461762 -0.262782 -0.211373 0.167225 0.161676 0.432719 4C 2px 0.360247 0.472032 0.122650 -0.483098 0.214014 0.055628 4C 2py 0.555499 -0.326340 0.178172 -0.245056 -0.108338 -0.518348 4C 3pz -0.069450 -0.621348 0.485768 0.391922 0.467248 -0.787752 4C 3px 0.305584 -0.312042 -0.881668 0.848708 -0.015395 -0.026450 4C 3py -0.323979 -0.367601 -0.103655 0.646555 0.585536 -0.242203 4C 1dz2 -0.004619 0.001383 -0.002512 0.006568 0.008646 -0.006748 4C 1dxz 0.006517 0.009426 0.005575 -0.001638 0.004992 -0.004869 4C 1dyz 0.003932 -0.004516 -0.006005 0.006695 -0.004726 0.005918 4C 1dx2y2 -0.001593 -0.009574 0.018869 0.010937 0.014108 -0.006716 4C 1dxy -0.001639 0.000030 0.002848 -0.003163 0.001888 -0.002342 4C 2dz2 -0.182594 -0.079839 -0.286861 0.308222 -0.251020 -0.138115 4C 2dxz 0.530618 0.401565 0.791277 -0.645739 0.432516 0.002315 4C 2dyz -0.012487 0.108061 0.025356 -0.071893 0.054882 0.076621 4C 2dx2y2 -0.006963 -0.244956 -0.003406 -0.080899 0.035649 -0.259926 4C 2dxy 0.208885 0.028854 0.424199 -0.151065 0.283410 -0.003098 4C 1f0 0.020625 0.010424 0.007745 -0.026799 0.010032 0.008417 4C 1f+1 -0.007211 0.017621 -0.024671 0.001846 -0.017661 -0.000225 4C 1f-1 -0.003466 -0.003602 -0.010799 0.004964 -0.008952 0.006573 4C 1f+2 -0.014522 -0.022935 -0.000136 0.030465 -0.012803 0.000939 4C 1f-2 -0.014376 0.002132 -0.023370 0.006594 -0.017706 -0.004461 4C 1f+3 -0.010152 -0.009423 -0.020323 -0.001856 -0.022079 -0.009492 4C 1f-3 -0.012962 0.015563 -0.007940 0.000370 0.005113 0.005679 5C 1s 0.001608 0.009748 0.002804 0.002050 0.002605 0.009285 5C 2s 0.004324 0.030975 0.008865 0.005511 0.008226 0.028611 5C 3s 0.034449 -0.413661 -0.096493 -0.052186 -0.044123 -0.360592 5C 4s -0.464368 1.009373 0.041787 0.012921 -0.070445 1.473299 5C 5s -0.072542 -2.208264 0.074335 -0.623862 -0.681492 0.476008 5C 1pz 0.284310 0.164004 -0.190780 -0.170237 -0.209369 0.026737 5C 1px 0.045477 0.043436 0.009158 -0.003813 0.008879 0.049983 5C 1py 0.209826 0.024850 -0.158220 -0.152705 -0.172819 0.033538 5C 2pz -0.275894 0.114030 0.585222 0.385847 0.516655 -0.288971 5C 2px -0.484284 -0.253631 -0.343040 -0.242107 -0.613553 -0.261159 5C 2py -0.629263 -0.511442 0.174810 0.304788 0.392499 0.165497 5C 3pz 0.215218 0.653669 -0.268698 -0.052477 -0.813554 -0.249790 5C 3px 0.044776 1.830663 0.262744 0.721628 -0.560351 0.091067 5C 3py 0.443589 -0.868331 -0.090572 -0.342308 0.665758 0.282904 5C 1dz2 0.006152 0.002278 -0.005642 -0.002712 -0.007641 -0.001291 5C 1dxz 0.012740 -0.001011 -0.011518 0.001917 -0.012491 -0.001133 5C 1dyz -0.002737 -0.011390 -0.002743 -0.007607 0.001354 -0.007601 5C 1dx2y2 0.002470 0.003529 -0.015305 -0.008729 -0.013992 0.006071 5C 1dxy 0.011139 0.007819 -0.007506 -0.001665 -0.006283 -0.001261 5C 2dz2 0.292427 0.189355 -0.050143 0.112673 0.097701 0.052220 5C 2dxz -0.293446 -0.567838 -0.288054 -0.413917 -0.212616 0.241621 5C 2dyz -0.159552 -0.337096 -0.148514 -0.128871 -0.130178 0.012886 5C 2dx2y2 -0.152517 -0.149056 -0.184694 -0.250761 -0.401315 -0.040062 5C 2dxy 0.412169 0.838333 0.350277 0.146931 0.208236 -0.259129 5C 1f0 -0.024217 -0.019976 -0.000921 -0.013841 -0.005620 0.007599 5C 1f+1 0.010434 -0.016647 -0.001040 0.006914 0.012561 -0.008684 5C 1f-1 0.000584 0.004449 -0.009070 0.000484 -0.006401 -0.005202 5C 1f+2 0.005561 0.018707 -0.000522 0.015763 0.003941 -0.008948 5C 1f-2 -0.007005 0.004717 0.004504 -0.002554 0.004936 0.019228 5C 1f+3 0.015092 0.006343 0.007118 -0.002486 0.003871 -0.020570 5C 1f-3 0.008405 0.034511 0.009663 -0.001782 0.002905 -0.010218 6C 1s 0.001940 -0.008925 -0.001766 -0.003103 0.002261 -0.010307 6C 2s 0.005429 -0.028521 -0.005616 -0.008855 0.007300 -0.031961 6C 3s 0.016223 0.388117 0.056111 0.097950 -0.037745 0.419883 6C 4s -0.418396 -0.951021 0.069935 -0.097355 -0.106611 -1.639175 6C 5s -0.077857 2.225857 -0.072571 0.900288 -0.699755 -0.058901 6C 1pz -0.309357 0.156175 -0.179032 -0.177325 0.202997 0.010363 6C 1px -0.050276 0.043358 0.010893 0.001194 -0.009106 0.042748 6C 1py -0.232233 0.014539 -0.151855 -0.166785 0.168534 -0.001177 6C 2pz 0.295217 0.145624 0.565973 0.483544 -0.537355 -0.209631 6C 2px 0.478636 -0.286443 -0.378675 -0.357032 0.601018 -0.154739 6C 2py 0.709423 -0.507849 0.166674 0.256618 -0.344521 0.175162 6C 3pz -0.252476 0.762346 -0.168420 0.005489 0.772613 -0.193618 6C 3px -0.039270 1.899651 0.293741 0.742877 0.582871 0.211822 6C 3py -0.447423 -1.048964 -0.194769 -0.417315 -0.628574 0.155518 6C 1dz2 0.006902 -0.002749 0.005646 0.002264 -0.007336 0.002760 6C 1dxz 0.013513 0.001928 0.010516 -0.002568 -0.012908 0.002485 6C 1dyz -0.003206 0.011394 0.002094 0.009371 0.001640 0.008041 6C 1dx2y2 0.003551 -0.003817 0.014906 0.009046 -0.013934 -0.005408 6C 1dxy 0.011920 -0.007838 0.006602 0.000680 -0.006317 0.000986 6C 2dz2 0.294913 -0.198415 0.036620 -0.141419 0.078443 -0.032003 6C 2dxz -0.295975 0.602796 0.297590 0.523082 -0.212376 -0.155393 6C 2dyz -0.161411 0.356407 0.153709 0.184698 -0.131864 -0.002422 6C 2dx2y2 -0.116037 0.163460 0.195217 0.285615 -0.374126 0.017118 6C 2dxy 0.423225 -0.885785 -0.367315 -0.255391 0.245435 0.214196 6C 1f0 0.025471 -0.019923 -0.001394 -0.019805 0.005403 0.004908 6C 1f+1 -0.009429 -0.016173 0.001007 0.006830 -0.011429 -0.011515 6C 1f-1 -0.000870 0.004858 -0.008596 0.000778 0.006496 -0.004111 6C 1f+2 -0.005010 0.020248 0.000739 0.019245 -0.003322 -0.006629 6C 1f-2 0.006494 0.004183 0.003936 -0.001566 -0.004808 0.017413 6C 1f+3 -0.014805 0.008569 0.009184 -0.001355 -0.005804 -0.023759 6C 1f-3 -0.010045 0.034317 0.008679 0.002327 -0.004916 -0.004766 7C 1s -0.001179 0.008651 -0.002090 -0.006534 -0.003737 -0.000607 7C 2s -0.004898 0.028497 -0.007067 -0.020186 -0.011472 -0.001156 7C 3s 0.125711 -0.425352 0.160273 0.290865 0.110157 -0.050902 7C 4s -0.536754 1.357179 -0.970790 -1.049297 -0.118402 0.159593 7C 5s 0.229766 -0.781274 0.406368 1.014584 1.582346 -1.037004 7C 1pz -0.138980 -0.114024 0.034158 -0.000254 0.139239 -0.197807 7C 1px -0.087684 -0.100717 0.041973 -0.014191 0.023543 -0.120030 7C 1py 0.283647 0.110682 -0.080868 0.086504 -0.082420 0.204701 7C 2pz 0.489094 -0.166701 -0.251697 0.095962 -0.101904 0.377107 7C 2px -0.377533 0.375068 0.192146 -0.276963 -0.242083 0.219757 7C 2py -0.554556 -0.355289 0.203781 -0.224484 0.086361 -0.522061 7C 3pz 0.165788 -0.648628 0.395973 0.325288 -0.485173 -0.775421 7C 3px -0.201908 -0.363158 -0.849069 0.899670 0.156909 0.008395 7C 3py 0.433526 -0.386240 -0.165067 0.655308 -0.521610 -0.194427 7C 1dz2 -0.005518 -0.001488 0.002604 -0.007298 0.007947 0.006924 7C 1dxz 0.007169 -0.007730 -0.005156 0.000523 0.005625 0.003578 7C 1dyz 0.002852 0.003554 0.005930 -0.005824 -0.006450 -0.004654 7C 1dx2y2 -0.003210 0.010509 -0.018090 -0.011422 0.013823 0.005132 7C 1dxy -0.002392 -0.000604 -0.003166 0.002338 0.002226 0.002121 7C 2dz2 -0.201660 0.061316 0.286371 -0.270766 -0.276442 0.172011 7C 2dxz 0.586803 -0.310951 -0.799286 0.531979 0.533188 -0.093173 7C 2dyz -0.014827 -0.103086 -0.024449 0.055218 0.062956 -0.086551 7C 2dx2y2 -0.028403 0.222961 0.007269 0.102654 0.037373 0.278381 7C 2dxy 0.221361 0.013879 -0.423875 0.108961 0.298627 -0.047525 7C 1f0 -0.023453 0.007947 0.007903 -0.023489 -0.012832 0.009592 7C 1f+1 0.004130 0.017113 -0.024719 0.000854 0.017439 -0.000591 7C 1f-1 0.002193 -0.001808 -0.011342 0.001722 0.010145 0.003869 7C 1f+2 0.018176 -0.019263 -0.001051 0.024391 0.016353 -0.002418 7C 1f-2 0.015121 0.004459 -0.021645 0.005640 0.019036 -0.005324 7C 1f+3 0.010766 -0.005466 -0.020188 -0.006438 0.022037 -0.013551 7C 1f-3 0.010851 0.015991 -0.009982 -0.000641 -0.006155 0.005187 8C 1s 0.005891 0.013095 0.003827 0.007793 -0.001143 0.000554 8C 2s 0.018706 0.032541 0.010082 0.022811 -0.002215 0.001360 8C 3s -0.341239 -0.103775 -0.095598 -0.192859 0.055744 -0.215581 8C 4s 0.702252 1.702511 0.606993 0.973395 -0.418725 0.470193 8C 5s -1.027060 -4.519419 -0.627860 -2.328093 -0.394430 0.428477 8C 1pz 0.289102 -0.270693 0.127473 0.138472 -0.152627 0.089808 8C 1px -0.170557 0.335790 0.049143 0.147445 -0.020069 -0.218640 8C 1py 0.154012 -0.019684 0.186678 0.230821 -0.173094 -0.059201 8C 2pz -1.447188 2.007414 -0.288383 -0.411082 0.617043 -0.820203 8C 2px 1.153520 -2.556268 -0.617828 -1.313174 0.398232 1.612691 8C 2py -0.277793 -0.846159 -1.002400 -1.436071 0.757197 0.784271 8C 3pz 0.682572 -0.088223 0.282134 0.462938 -0.133749 0.277605 8C 3px -0.625481 0.958473 0.204513 0.335648 -0.185553 -0.709302 8C 3py 0.340611 -0.537868 0.418592 0.334964 -0.537195 -0.195557 8C 1dz2 -0.013764 0.005017 -0.008744 -0.004467 0.007352 0.000990 8C 1dxz 0.002382 -0.055462 -0.043499 -0.075777 0.036622 0.042771 8C 1dyz 0.047258 -0.089686 -0.005011 -0.018250 -0.003379 0.047302 8C 1dx2y2 -0.012365 0.014095 -0.015732 -0.021680 0.017846 -0.002315 8C 1dxy -0.050788 0.089385 0.000875 -0.006530 0.009533 -0.034441 8C 2dz2 0.090196 -0.138617 0.006101 -0.012423 -0.033753 0.005669 8C 2dxz 0.047141 -0.350038 -0.233120 -0.388022 0.152487 0.337919 8C 2dyz 0.119653 -0.326423 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0.356080 2C 2py 0.141317 2.112032 0.174987 -0.764661 -0.101487 0.205003 2C 3pz 0.212769 0.113177 -0.082851 -0.056283 0.038074 0.104987 2C 3px -0.209401 -0.006106 -0.067295 0.611046 -0.158099 -0.165501 2C 3py -0.097494 -0.907207 0.018224 0.408325 0.157740 0.011390 2C 1dz2 -0.004313 0.037914 0.017018 -0.014630 -0.004244 0.000121 2C 1dxz -0.002627 -0.005122 -0.018923 0.040758 0.012428 -0.014154 2C 1dyz -0.004820 0.027170 0.009806 -0.022223 0.016599 0.002776 2C 1dx2y2 0.019236 0.128027 0.023790 -0.040229 -0.020698 0.026383 2C 1dxy -0.009550 -0.027337 -0.015661 -0.003685 0.015537 0.001879 2C 2dz2 -0.067937 -0.021740 -0.061855 -0.190194 0.175984 0.004472 2C 2dxz -0.034871 -0.195920 -0.155783 0.276934 -0.075487 -0.119732 2C 2dyz -0.051923 0.389547 0.028169 -0.170580 0.025688 0.048973 2C 2dx2y2 0.170035 0.614569 0.035733 -0.241383 -0.095658 0.021417 2C 2dxy -0.025500 -0.111729 0.015525 0.000568 -0.050806 0.000903 2C 1f0 0.004917 0.066475 0.027949 -0.005838 -0.012834 0.012573 2C 1f+1 0.012766 0.047368 0.006788 -0.006254 -0.026193 0.009165 2C 1f-1 0.002965 -0.000416 0.002255 0.011570 -0.017248 -0.014211 2C 1f+2 -0.017586 -0.020387 0.000183 0.004697 0.017742 0.006322 2C 1f-2 0.009495 -0.007117 -0.016907 0.012715 -0.011052 -0.014740 2C 1f+3 0.012857 0.029201 0.007153 0.011727 -0.017916 0.000437 2C 1f-3 -0.001513 0.012844 -0.003424 -0.016838 0.007440 -0.000241 3C 1s -0.012713 0.002913 -0.007216 0.000041 0.002195 0.000835 3C 2s -0.033620 0.007138 -0.018364 -0.001541 0.012732 0.001985 3C 3s 0.234602 -0.062107 0.119423 0.151000 -0.149795 0.009421 3C 4s -1.799423 0.370051 -0.981785 -0.243569 -0.122263 0.301254 3C 5s 4.678825 -0.100218 2.776219 -2.792475 0.630676 -1.617617 3C 1pz -0.049286 -0.087661 -0.071497 0.094982 -0.128168 0.014501 3C 1px 0.251452 -0.028312 0.094962 -0.153919 -0.052459 -0.053258 3C 1py 0.193835 -0.116638 0.017337 -0.028804 0.008978 -0.055183 3C 2pz 0.674828 0.263682 0.758242 -0.505892 0.735872 -0.131498 3C 2px -1.857277 0.241089 -0.672077 0.838182 0.111726 0.495084 3C 2py -1.535216 0.532323 -0.345434 0.318195 -0.194633 0.278207 3C 3pz 0.205246 -0.039447 0.223861 -0.072513 -0.199677 -0.088952 3C 3px 0.572367 -0.192838 0.197976 -0.591086 -0.017962 -0.239999 3C 3py 0.004761 -0.406404 -0.148520 0.261618 -0.180218 -0.014197 3C 1dz2 0.012711 -0.014304 -0.001140 -0.006632 -0.015253 -0.012724 3C 1dxz 0.074404 -0.027770 0.011463 -0.009157 -0.005215 -0.019540 3C 1dyz 0.044934 -0.001551 0.036710 -0.021938 0.005752 -0.004276 3C 1dx2y2 0.005828 -0.014557 -0.005583 0.011304 -0.012054 0.011743 3C 1dxy -0.017106 -0.004105 -0.049262 0.016017 -0.027934 0.012104 3C 2dz2 -0.012342 0.032872 0.053304 0.060673 0.105278 0.045386 3C 2dxz 0.538909 -0.076713 0.146122 -0.184067 0.004523 -0.113692 3C 2dyz 0.261757 0.018568 0.127720 -0.223066 -0.228520 -0.180968 3C 2dx2y2 -0.210011 0.034743 -0.144102 0.032493 -0.154250 0.001585 3C 2dxy -0.308540 -0.047174 -0.263511 0.240528 -0.074269 0.121344 3C 1f0 0.009164 -0.018429 -0.035209 0.013058 -0.009303 0.011359 3C 1f+1 -0.013262 -0.012166 -0.006271 0.000861 -0.010215 -0.001756 3C 1f-1 -0.003551 0.013369 0.006997 0.004810 0.007064 0.008762 3C 1f+2 0.001402 -0.000643 0.019183 0.012006 0.006976 0.006668 3C 1f-2 0.028935 -0.006708 0.008532 0.014737 0.022180 0.002302 3C 1f+3 -0.011025 -0.003741 -0.020931 0.009811 -0.013611 0.003799 3C 1f-3 0.049918 -0.011079 0.007561 -0.004758 -0.015328 -0.013934 4C 1s -0.005679 -0.001515 0.002638 -0.006069 0.012583 -0.004133 4C 2s -0.017442 -0.006389 0.008988 -0.019084 0.037795 -0.012023 4C 3s 0.121792 0.210652 -0.024346 0.261271 -0.360168 0.058086 4C 4s 0.125300 -0.804748 -0.106181 -0.746360 0.621332 0.512144 4C 5s 0.415314 0.347421 -0.530993 -0.901139 -0.035025 0.401717 4C 1pz -0.007020 -0.203617 -0.087739 0.095855 0.034828 0.116798 4C 1px -0.118356 -0.175333 0.206619 -0.147041 0.132960 0.058110 4C 1py 0.040783 0.211476 0.049014 -0.062466 -0.052750 0.073857 4C 2pz -0.499355 0.202030 0.798745 -0.512797 0.384769 -0.097901 4C 2px 1.398534 0.962644 -2.793068 0.931561 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1f+1 -0.007126 -0.047128 -0.007862 -0.005106 -0.015940 -0.024724 9C 1f-1 -0.004300 0.000117 -0.000749 0.007579 -0.019693 -0.001025 9C 1f+2 0.015118 0.019971 0.001527 0.008478 0.011334 0.012228 9C 1f-2 -0.011801 0.007600 0.018112 0.005676 -0.016387 0.002697 9C 1f+3 -0.007766 -0.027303 -0.004892 0.012186 -0.017525 -0.012188 9C 1f-3 0.003423 -0.013395 0.001046 -0.015607 0.006145 0.003628 10H 1s 0.014317 0.025658 -0.009016 -0.008517 -0.025163 0.023728 10H 2s -0.406580 -1.652798 -0.534465 1.204003 0.365476 -0.392894 10H 3s 0.398541 0.990247 0.394250 -0.936516 -0.272727 0.258768 10H 1pz -0.039603 -0.085055 0.062239 0.092436 -0.007276 -0.005367 10H 1px 0.040639 0.193078 0.142668 -0.153647 -0.092589 0.077855 10H 1py -0.018899 0.046777 -0.064187 -0.078273 0.024195 -0.062254 11H 1s 0.022271 0.016489 0.019764 -0.018554 -0.001416 0.015578 11H 2s -0.349220 -1.059075 -0.008377 -0.620501 0.579866 0.179517 11H 3s 0.043162 1.002330 -0.009427 0.112284 -0.445965 -0.113949 11H 1pz -0.029529 -0.005260 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3C 1f-3 0.030733 0.019600 0.026989 -0.001677 0.011148 0.016155 4C 1s 0.009666 -0.005051 0.000080 -0.005246 -0.001288 -0.001146 4C 2s 0.032882 -0.015887 0.000345 -0.013767 -0.005372 -0.005783 4C 3s -0.524641 0.262445 0.022629 0.094184 0.092644 0.112025 4C 4s 1.819853 -0.871101 -0.401500 -0.098265 -0.416757 -0.368336 4C 5s -0.462446 0.334186 -0.380758 0.181781 0.485026 0.114087 4C 1pz -0.031033 -0.075181 0.060042 -0.121257 -0.053783 0.067993 4C 1px -0.121031 -0.008244 -0.132954 0.093965 0.042716 -0.123360 4C 1py 0.056249 0.118195 -0.108029 -0.050098 -0.046320 -0.079564 4C 2pz 0.432085 0.091374 -0.562948 0.820875 0.316675 -0.511187 4C 2px 0.825858 -0.270881 1.862726 -1.148942 -0.315559 1.573382 4C 2py 0.301834 -0.575210 0.668183 0.130473 0.185598 0.551805 4C 3pz 0.716431 -0.885768 0.237644 -0.614551 -0.268135 -0.111293 4C 3px 0.554345 0.261333 0.670720 0.067121 -0.043023 -0.420545 4C 3py 0.796508 -0.137473 0.237980 -0.302875 -0.064521 -0.146267 4C 1dz2 -0.016945 -0.022112 0.004536 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0.005330 4C 1f-3 -0.035089 -0.012087 -0.023359 0.019986 0.002145 -0.008444 5C 1s 0.016035 -0.010075 0.001078 -0.004247 -0.000840 0.000382 5C 2s 0.053355 -0.029011 0.001025 -0.014485 -0.002777 0.000050 5C 3s -0.767568 0.302760 0.182560 0.231844 0.057345 -0.040438 5C 4s 2.479329 -0.770571 -1.168883 -0.660505 -0.228432 0.193757 5C 5s -1.051785 -0.231887 0.185494 0.125692 -0.050593 0.340146 5C 1pz -0.018440 -0.112715 0.092922 -0.018365 0.090627 0.015842 5C 1px -0.063748 -0.023053 -0.150698 0.098121 -0.092022 -0.075486 5C 1py -0.130851 0.037718 -0.033931 -0.050188 -0.053375 0.005255 5C 2pz 0.384008 0.322156 -0.867209 0.259262 -0.905361 -0.177262 5C 2px 0.649780 -0.205526 1.813379 -1.571970 1.668986 0.712132 5C 2py -0.182825 -0.124771 0.619894 0.222165 0.670187 0.062654 5C 3pz 0.734709 -0.349177 -0.520599 -0.524574 -0.219778 -0.384433 5C 3px 1.254087 -0.385192 0.609254 0.200484 0.323011 0.081536 5C 3py -1.323999 0.395918 0.572905 0.392697 0.271590 0.573315 5C 1dz2 -0.017912 -0.007700 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0.538126 1.071695 1.300562 -1.140483 1.061262 0.459023 3C 1pz 0.020540 0.008989 0.008299 0.117119 0.000289 -0.013833 3C 1px 0.041858 0.100920 0.109201 0.089104 0.067967 0.036651 3C 1py 0.046547 0.123899 0.129840 -0.172700 0.009731 -0.047044 3C 2pz 0.091151 0.126724 0.100015 -0.505247 0.646558 0.224300 3C 2px -0.437708 -1.115870 -1.085922 -0.597230 -0.693148 -0.073811 3C 2py -0.508327 -0.832701 -0.868639 0.805334 -0.944950 0.264907 3C 3pz 0.010949 0.128943 0.169427 -0.029792 0.116457 -0.046538 3C 3px 0.042679 0.274508 0.366860 -0.097322 0.411892 -0.154313 3C 3py 0.167599 0.102069 0.023998 -0.022164 -0.032204 -0.061467 3C 1dz2 -0.016274 -0.008301 -0.003801 -0.024826 0.002922 -0.007108 3C 1dxz 0.059752 0.091471 0.080584 0.001242 0.056066 -0.013922 3C 1dyz 0.033793 0.035230 0.028190 0.032984 0.061153 0.024601 3C 1dx2y2 0.015873 0.003132 -0.010549 0.019011 0.000980 0.000764 3C 1dxy -0.012233 0.008726 0.023404 -0.020235 -0.014840 -0.037817 3C 2dz2 0.071636 0.133562 0.096100 0.044779 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0.188252 0.248887 0.400976 4C 2dxz 0.235484 0.194481 -0.158013 -0.117645 0.219482 -0.562958 4C 2dyz -0.020624 -0.041604 -0.035368 0.168546 0.393254 -0.119760 4C 2dx2y2 -0.023764 -0.027033 0.016973 -0.019418 -0.321069 -0.239345 4C 2dxy 0.276121 0.125057 -0.048825 -0.135372 0.147795 -0.499040 4C 1f0 -0.010962 0.005837 0.003667 -0.013977 0.002376 0.005872 4C 1f+1 0.010404 0.006181 0.000266 -0.017362 0.004845 0.032777 4C 1f-1 -0.009347 0.001993 0.003527 -0.046552 0.004404 0.041641 4C 1f+2 -0.002036 -0.010254 0.006094 -0.002520 0.010234 0.016973 4C 1f-2 0.011090 0.003751 -0.009637 -0.008629 -0.005287 -0.004602 4C 1f+3 -0.014340 -0.006720 0.008229 -0.018798 -0.005513 0.032829 4C 1f-3 -0.016427 -0.011688 0.002388 0.005835 -0.007111 0.045833 5C 1s -0.000984 0.000629 -0.002195 -0.000973 -0.008518 0.003066 5C 2s -0.003478 0.002847 -0.006007 -0.004022 -0.028787 0.010208 5C 3s -0.000342 0.004127 0.157733 -0.050393 0.323556 -0.240229 5C 4s 0.092542 -0.188827 -0.741813 0.273108 -0.952743 1.000697 5C 5s -0.094896 -0.463666 -0.718994 0.789914 0.555016 0.045299 5C 1pz 0.105765 0.035893 -0.009725 0.016648 -0.228371 0.048455 5C 1px -0.264319 0.051258 0.113380 -0.015598 -0.070359 -0.184441 5C 1py -0.028316 -0.000723 0.034273 0.028731 0.232076 -0.053174 5C 2pz -0.717675 -0.057154 0.104472 -0.506080 1.334603 -0.794362 5C 2px 2.413983 -0.282212 -0.655172 -0.153269 0.105001 2.585974 5C 2py 0.225080 -0.064785 -0.176716 0.517280 -1.452838 0.451398 5C 3pz -0.403963 0.197840 0.602662 -0.449521 0.633844 -0.389651 5C 3px 0.688036 0.123006 -0.366930 0.220260 0.313139 0.932202 5C 3py 0.317366 -0.336617 -0.633815 0.581920 -1.016926 0.202753 5C 1dz2 0.002913 0.006231 0.010619 0.004457 -0.002523 0.000607 5C 1dxz -0.003166 -0.017728 -0.018964 0.009435 -0.003084 -0.003229 5C 1dyz 0.004992 0.000766 0.000274 0.000421 0.011735 0.004157 5C 1dx2y2 0.003186 -0.005608 -0.005215 0.014093 0.005128 0.018474 5C 1dxy -0.006240 -0.014472 -0.011101 -0.012045 0.005757 -0.018144 5C 2dz2 -0.240949 0.088178 0.094533 0.106170 0.062325 -0.390160 5C 2dxz 0.312839 -0.014536 0.035823 -0.050406 -0.448098 0.437689 5C 2dyz 0.276072 -0.081286 0.005956 -0.292479 0.101140 0.234511 5C 2dx2y2 0.436450 0.001043 0.024154 -0.209169 0.058332 0.552862 5C 2dxy -0.391440 0.148937 0.049072 0.169398 0.509192 -0.503367 5C 1f0 0.010072 0.003806 0.001555 0.033573 0.002971 0.034854 5C 1f+1 -0.013663 0.008666 0.012718 -0.015912 0.009094 -0.035748 5C 1f-1 0.015227 -0.007849 -0.008511 0.021696 0.006309 0.019872 5C 1f+2 0.009585 -0.004493 -0.007274 0.018776 0.017257 -0.011900 5C 1f-2 -0.024855 -0.009697 -0.011195 0.022533 0.011681 -0.021738 5C 1f+3 -0.007394 0.013019 0.018858 -0.019510 0.004450 -0.040328 5C 1f-3 0.018669 0.021106 0.010878 -0.013486 0.005682 0.006768 6C 1s 0.000907 0.000373 0.002067 -0.000991 -0.009016 -0.002093 6C 2s 0.003939 0.002023 0.005461 -0.003713 -0.030369 -0.006835 6C 3s -0.044569 0.011322 -0.138296 -0.032399 0.365637 0.208979 6C 4s 0.282557 -0.217437 0.599548 0.177164 -1.129851 -0.918149 6C 5s 0.079207 -0.496845 0.700708 0.720614 0.495512 -0.169173 6C 1pz 0.086902 -0.043584 -0.006702 0.004534 0.227629 0.018277 6C 1px -0.271999 -0.023721 0.114437 -0.022913 0.053757 -0.189533 6C 1py 0.002837 -0.000025 0.023038 -0.032884 -0.234617 -0.021907 6C 2pz -0.790460 0.121106 0.144560 0.364238 -1.366951 -0.597347 6C 2px 2.291617 0.034045 -0.624964 0.350696 0.125112 2.547953 6C 2py 0.331501 0.055920 -0.209932 -0.412752 1.461489 0.241512 6C 3pz -0.446532 -0.160700 0.605639 0.324349 -0.701869 -0.268055 6C 3px 0.591574 -0.192898 -0.361685 -0.161304 -0.193384 0.934211 6C 3py 0.421187 0.308648 -0.640926 -0.426247 1.072934 0.033963 6C 1dz2 -0.003114 0.007113 -0.009836 0.005297 -0.002006 -0.001373 6C 1dxz -0.003904 -0.018759 0.019529 0.004793 -0.004741 0.004067 6C 1dyz -0.001884 0.001442 -0.000759 0.000112 0.011401 -0.003522 6C 1dx2y2 -0.002451 -0.005303 0.005183 0.013366 0.002673 -0.016710 6C 1dxy 0.007816 -0.015634 0.009494 -0.011480 0.006433 0.018184 6C 2dz2 0.212148 0.069453 -0.079914 0.113394 0.090198 0.385801 6C 2dxz -0.348089 0.012575 -0.025763 -0.068595 -0.447071 -0.381431 6C 2dyz -0.225228 -0.054979 -0.026481 -0.281611 0.093601 -0.235381 6C 2dx2y2 -0.335865 0.047183 -0.049435 -0.211438 0.011435 -0.560033 6C 2dxy 0.405712 0.112000 -0.040478 0.223668 0.538901 0.455984 6C 1f0 0.015078 -0.005157 -0.001505 -0.032661 -0.000532 0.032672 6C 1f+1 -0.012866 -0.007854 0.012241 0.014656 -0.012735 -0.033040 6C 1f-1 0.019015 0.005936 -0.009943 -0.018774 -0.004058 0.019708 6C 1f+2 0.014078 0.003016 -0.008822 -0.012904 -0.017447 -0.009230 6C 1f-2 -0.019771 0.012361 -0.011988 -0.020804 -0.012577 -0.019340 6C 1f+3 -0.007081 -0.012641 0.018270 0.016927 -0.010783 -0.038858 6C 1f-3 0.011601 -0.024114 0.011452 0.013424 -0.004767 0.009531 7C 1s -0.001116 -0.001256 0.000298 -0.001723 0.008508 0.001232 7C 2s -0.002143 -0.004315 0.000754 -0.006394 0.029157 0.003568 7C 3s 0.011591 0.091350 0.019704 -0.017120 -0.412990 -0.280985 7C 4s 0.133880 -0.376276 -0.195788 0.144211 1.370150 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2C 2px -0.522804 0.315553 -0.524397 -0.457349 0.263294 -0.707867 2C 2py 0.616447 0.402758 0.473878 -0.149731 0.214064 0.568514 2C 3pz 0.108314 0.209633 -0.509524 -0.112475 0.111388 0.528158 2C 3px 0.081327 0.028551 0.492907 0.105469 -0.033519 0.183566 2C 3py -0.039114 0.112173 -0.035436 -0.056090 -0.068318 -0.168899 2C 1dz2 -0.005213 0.031433 -0.005167 -0.001917 0.024840 0.012001 2C 1dxz 0.075124 -0.024922 0.088896 0.012908 -0.025616 0.073394 2C 1dyz 0.040055 0.022156 0.020339 0.007527 0.027706 0.019094 2C 1dx2y2 0.079008 0.015296 0.016068 0.008602 0.029043 0.120503 2C 1dxy -0.037252 -0.017093 -0.004036 -0.018565 -0.013432 -0.050568 2C 2dz2 -0.093955 -0.017599 0.149329 -0.102797 -0.240067 -0.228946 2C 2dxz 0.077944 0.227442 -0.039367 0.046667 0.144773 -0.052708 2C 2dyz 0.062279 0.131086 0.234427 -0.136359 -0.136619 -0.001231 2C 2dx2y2 0.130731 0.017645 -0.113451 0.065763 0.093553 0.115522 2C 2dxy -0.091373 0.097927 -0.050874 -0.062228 0.045911 -0.112223 2C 1f0 0.037798 0.005170 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-0.033345 -0.002998 -0.045156 0.041925 3C 1f+1 0.012402 0.008407 0.005058 -0.012354 0.003179 0.000651 3C 1f-1 0.019280 0.012523 0.006484 -0.006909 0.022498 -0.005684 3C 1f+2 0.032348 0.020380 0.027352 -0.042948 0.034805 -0.004105 3C 1f-2 0.007140 -0.015884 0.017164 -0.045581 0.027122 0.016308 3C 1f+3 -0.041591 -0.028265 -0.020022 -0.000861 -0.045541 -0.019329 3C 1f-3 -0.071377 -0.019346 -0.027970 0.017327 -0.077364 -0.003309 4C 1s -0.000929 -0.002504 -0.000744 -0.001964 0.000301 -0.002797 4C 2s -0.002903 -0.007637 -0.003971 -0.007351 0.001574 -0.007519 4C 3s 0.062970 0.120814 0.016981 0.004752 0.241569 0.200425 4C 4s -0.219658 -0.345916 0.070630 0.129841 -1.473102 -0.881921 4C 5s -0.413929 -0.296633 1.061204 0.264596 -1.837417 -0.558335 4C 1pz 0.076550 0.051083 -0.050966 0.032554 0.257050 0.034232 4C 1px -0.064816 -0.021805 -0.063252 -0.042130 -0.141754 0.046955 4C 1py 0.027354 -0.016685 -0.022633 -0.028860 0.075216 0.072095 4C 2pz -0.646698 -0.210662 0.701599 0.024038 -2.027669 -0.415166 4C 2px 1.167185 0.930882 0.685219 -0.749090 1.925899 -0.802421 4C 2py 0.037184 0.340856 0.566282 -0.236743 -0.422544 -0.755087 4C 3pz 0.270830 1.122345 -0.606643 -0.164378 -0.158194 0.912234 4C 3px 0.261428 -0.175292 0.311598 -0.533622 0.026032 -0.103217 4C 3py 0.136311 0.525298 -0.145203 -0.388445 -0.203726 0.568151 4C 1dz2 -0.000162 0.009581 -0.000706 -0.005901 -0.007109 -0.020452 4C 1dxz 0.024426 -0.011054 0.024620 0.036307 0.009225 0.012221 4C 1dyz 0.014517 -0.002199 0.025727 0.010958 0.014847 0.017189 4C 1dx2y2 0.024555 -0.006112 -0.002975 -0.005347 0.001576 0.028738 4C 1dxy -0.017757 -0.005462 -0.013091 0.011220 0.002873 -0.024584 4C 2dz2 -0.109433 -0.376100 0.028509 0.180619 -0.394279 0.161308 4C 2dxz 0.236686 0.603690 -0.240729 -0.174147 1.199060 -0.336910 4C 2dyz -0.053128 -0.044911 -0.024627 0.059285 0.064247 0.012392 4C 2dx2y2 -0.243950 -0.014388 -0.044558 -0.040297 -0.287074 -0.340930 4C 2dxy 0.482833 0.521433 -0.002917 -0.008066 0.564928 -0.079479 4C 1f0 0.002264 0.008346 0.009059 -0.008536 0.020235 0.021759 4C 1f+1 0.028495 0.012632 0.009282 -0.014374 0.011849 0.058774 4C 1f-1 0.008253 0.018192 0.023810 0.002574 0.011172 0.008380 4C 1f+2 -0.004008 -0.011441 -0.007905 0.020901 -0.049492 0.023804 4C 1f-2 -0.000185 0.008446 0.007378 -0.016546 0.014544 -0.028103 4C 1f+3 -0.025123 -0.005748 -0.011295 -0.003223 -0.035201 0.008843 4C 1f-3 -0.027407 -0.015127 -0.043508 0.023135 -0.002865 -0.006368 5C 1s -0.001997 0.002773 -0.000957 -0.000609 -0.001034 0.003981 5C 2s -0.005710 0.007826 -0.003751 -0.002119 -0.001286 0.014192 5C 3s 0.132663 -0.082280 -0.002533 -0.363845 0.207324 -0.121957 5C 4s -0.543689 0.148024 0.186780 2.068725 -1.171192 0.252987 5C 5s -0.127914 0.199746 0.867839 0.638417 -1.389855 -0.644763 5C 1pz -0.001569 -0.022855 -0.020477 -0.044672 0.160679 0.066669 5C 1px 0.089928 -0.033984 0.020570 -0.121743 0.023176 0.111642 5C 1py 0.015747 0.038581 0.033137 0.036179 -0.123994 -0.161808 5C 2pz 0.038765 0.249830 0.578056 0.341109 -1.089322 -0.384332 5C 2px -0.962501 0.239385 -0.399461 0.110646 -0.198283 -2.037043 5C 2py -0.061218 -0.401320 -0.708468 -0.270804 1.057728 0.991229 5C 3pz 0.293486 -0.705121 0.152984 -0.233473 0.636750 -0.590184 5C 3px 0.010004 0.229386 0.213516 -0.645624 0.153281 -0.511398 5C 3py -0.512234 0.742798 -0.304155 0.357276 -0.775642 0.604241 5C 1dz2 0.022659 0.001720 0.012832 -0.009607 0.011908 -0.015053 5C 1dxz -0.040670 -0.004704 -0.017701 0.022460 -0.037961 0.007135 5C 1dyz -0.004436 0.000895 -0.007497 0.016593 0.003479 -0.002759 5C 1dx2y2 -0.010681 -0.004674 -0.016649 0.022578 0.004684 0.008792 5C 1dxy -0.022944 -0.028092 -0.033679 -0.013687 -0.029531 -0.007531 5C 2dz2 0.044937 0.076277 0.079275 -0.164812 -0.064195 0.288889 5C 2dxz 0.222317 -0.010294 -0.138387 -0.073806 0.609302 -0.206958 5C 2dyz -0.131163 -0.142914 -0.219862 -0.193293 0.142746 -0.428443 5C 2dx2y2 -0.143715 -0.185164 -0.170718 0.277614 0.121851 -0.662561 5C 2dxy 0.411340 0.414719 0.385526 -0.073485 -0.225887 0.322592 5C 1f0 0.008791 0.011976 -0.007733 0.004235 0.017080 0.004103 5C 1f+1 -0.005420 -0.023510 -0.000605 -0.018351 -0.014920 0.052148 5C 1f-1 -0.010070 -0.004962 -0.015968 0.010160 -0.008942 -0.014869 5C 1f+2 -0.005088 -0.014986 -0.015510 0.022127 -0.016078 0.000368 5C 1f-2 0.014201 -0.003646 0.000537 0.053858 -0.007185 0.025994 5C 1f+3 0.041157 -0.000140 0.012931 -0.035284 0.042854 0.007037 5C 1f-3 -0.000017 0.006639 0.020221 0.006718 -0.028921 0.010289 6C 1s 0.001428 0.003369 -0.001127 -0.000761 -0.001118 0.003957 6C 2s 0.004112 0.009660 -0.004511 -0.004032 -0.002069 0.013608 6C 3s -0.120558 -0.104022 0.075510 0.250820 0.403497 0.007629 6C 4s 0.548163 0.199609 -0.225863 -1.328120 -2.258313 -0.481717 6C 5s 0.160770 0.255504 0.822915 0.017749 -1.593657 -0.743228 6C 1pz 0.001053 0.027814 0.031078 0.057562 -0.167916 -0.069358 6C 1px 0.084827 0.063483 -0.044862 -0.052242 -0.076654 -0.140352 6C 1py 0.016010 -0.046385 -0.037004 -0.079140 0.118018 0.156671 6C 2pz 0.017696 -0.274698 -0.605278 -0.060688 1.213647 0.399353 6C 2px -0.881488 -0.722088 0.404967 -0.530095 0.175295 2.066623 6C 2py -0.061838 0.504388 0.728058 0.201194 -1.123663 -0.971433 6C 3pz 0.193528 0.754717 -0.203345 -0.007573 -0.707933 0.511314 6C 3px 0.005506 -0.385863 -0.307047 -0.314602 -0.444435 0.301790 6C 3py -0.387670 -0.789563 0.369897 -0.018291 0.881599 -0.507529 6C 1dz2 -0.022766 -0.000936 0.014916 0.002594 0.016087 -0.011644 6C 1dxz 0.038954 -0.000829 -0.019926 0.006365 -0.042751 0.005254 6C 1dyz 0.005790 0.000740 -0.013077 -0.018409 -0.006963 -0.010368 6C 1dx2y2 0.012668 -0.003307 -0.024297 -0.025318 -0.009716 -0.000767 6C 1dxy 0.025475 -0.024113 -0.026588 0.033578 -0.020100 -0.004870 6C 2dz2 -0.041168 0.017554 0.107271 0.039155 0.015322 0.348608 6C 2dxz -0.254795 -0.036309 -0.150731 -0.033457 0.628264 -0.228682 6C 2dyz 0.137515 -0.051145 -0.169975 0.208579 0.237742 -0.372501 6C 2dx2y2 0.156678 -0.071401 -0.204443 -0.094799 -0.027951 -0.752086 6C 2dxy -0.404846 0.330827 0.388807 -0.143047 -0.217785 0.370010 6C 1f0 0.009520 -0.011089 0.010629 0.005152 -0.014167 0.000192 6C 1f+1 -0.008379 0.026329 -0.005118 -0.014428 0.005068 -0.058005 6C 1f-1 -0.010939 0.003036 0.016471 -0.004224 0.011947 0.017788 6C 1f+2 -0.007715 0.017172 0.018776 0.001548 0.023558 0.004638 6C 1f-2 0.012045 0.012639 0.009493 0.039154 0.033878 -0.010025 6C 1f+3 0.040598 0.008533 -0.019184 -0.003008 -0.056903 -0.018094 6C 1f-3 0.000283 -0.008774 -0.021192 -0.002591 0.031469 -0.008549 7C 1s 0.001465 -0.002441 -0.000122 0.001642 0.001065 -0.002429 7C 2s 0.004805 -0.007312 -0.001910 0.004886 0.004334 -0.006200 7C 3s -0.098577 0.133530 -0.024503 -0.121469 0.205041 0.179119 7C 4s 0.368293 -0.427528 0.249060 0.489410 -1.343672 -0.799473 7C 5s 0.434466 -0.311197 1.171592 0.549754 -1.765603 -0.511419 7C 1pz 0.062913 -0.036793 0.078950 0.170917 -0.191701 -0.000933 7C 1px -0.067041 -0.005815 0.080377 -0.098741 0.096917 -0.065770 7C 1py 0.009895 0.004265 0.035512 0.047994 -0.064927 -0.067925 7C 2pz -0.565993 0.160465 -0.822733 -0.786995 1.757888 0.280217 7C 2px 1.276141 -0.613747 -1.183457 0.233348 -1.929658 0.804804 7C 2py 0.153891 -0.222271 -0.825050 -0.414631 0.257041 0.681777 7C 3pz 0.452458 -1.157254 0.648997 -0.029405 0.158269 -0.923567 7C 3px 0.211212 0.235152 -0.550949 -0.279896 -0.197309 -0.004929 7C 3py 0.216207 -0.537058 0.055625 -0.208339 0.094592 -0.629086 7C 1dz2 -0.002139 0.011616 0.000792 0.017539 -0.002559 -0.017376 7C 1dxz -0.021939 -0.017993 0.015963 -0.038000 -0.011046 0.002550 7C 1dyz -0.013949 -0.004525 0.021728 -0.017731 0.004336 0.012335 7C 1dx2y2 -0.021762 -0.008850 -0.002688 -0.006276 0.002996 0.029527 7C 1dxy 0.018257 -0.005565 -0.013761 -0.004451 -0.001253 -0.025949 7C 2dz2 0.166757 -0.313834 -0.098457 0.023684 -0.398006 0.168097 7C 2dxz -0.322406 0.555061 -0.152228 -0.210012 1.131966 -0.387159 7C 2dyz 0.073288 -0.023342 -0.062672 -0.012996 0.041465 -0.003742 7C 2dx2y2 0.232920 -0.019985 0.041424 0.204909 -0.231357 -0.311220 7C 2dxy -0.541831 0.413045 0.076473 -0.222301 0.474800 -0.119636 7C 1f0 0.002914 -0.008884 -0.008401 0.008512 -0.018946 -0.020357 7C 1f+1 0.029747 -0.013242 -0.007170 0.007087 -0.014100 -0.060750 7C 1f-1 0.010924 -0.017590 -0.019397 0.020879 -0.003175 -0.003886 7C 1f+2 -0.005542 0.010858 0.013621 -0.005329 0.050396 -0.024292 7C 1f-2 0.001589 -0.007206 -0.012977 -0.007936 -0.019410 0.026358 7C 1f+3 -0.024190 -0.001396 0.012401 -0.020653 0.027720 -0.013454 7C 1f-3 -0.027765 0.009194 0.054882 0.004623 0.008594 0.008873 8C 1s -0.002130 0.003125 0.012212 0.006172 -0.000617 -0.004039 8C 2s -0.013075 0.012240 0.050524 0.027021 0.006981 -0.016984 8C 3s 0.115239 -0.202583 -0.568236 -0.340159 0.041123 0.373092 8C 4s 0.239295 0.382202 0.650281 0.790662 -1.122119 -1.443623 8C 5s -0.519989 -1.584554 -0.931784 -0.361210 2.512080 -0.062227 8C 1pz -0.065523 0.084299 0.135373 0.037564 0.058735 -0.060878 8C 1px -0.060668 0.035558 0.097233 0.073878 0.046223 0.001911 8C 1py -0.032274 -0.035176 -0.118735 -0.074667 0.033338 0.044208 8C 2pz 0.602006 -0.691273 -0.789530 -0.039970 -0.387723 0.558081 8C 2px 0.609928 -0.093315 -0.452124 -0.417810 -0.805189 0.074473 8C 2py 0.706478 0.141760 0.290084 0.518130 -0.770985 -0.503278 8C 3pz -0.105853 0.335113 0.227411 0.033423 -0.028679 -0.025348 8C 3px -0.050006 -0.098908 -0.206318 -0.075402 0.076390 0.143765 8C 3py -0.172869 -0.189903 -0.044214 -0.037647 0.427373 -0.168524 8C 1dz2 -0.005162 -0.004309 0.015171 0.004550 0.005174 0.007592 8C 1dxz 0.096918 -0.000442 -0.017699 0.037568 -0.108577 0.010137 8C 1dyz 0.012774 0.028792 -0.009867 -0.013151 -0.035264 -0.024725 8C 1dx2y2 0.047563 -0.004371 -0.026458 0.006521 -0.047824 0.030227 8C 1dxy 0.069406 -0.070447 -0.070209 0.008759 -0.043318 0.013614 8C 2dz2 -0.086307 0.057688 0.055045 -0.053018 0.075987 0.022790 8C 2dxz 0.145865 -0.112344 -0.022616 -0.014408 -0.062333 -0.263297 8C 2dyz 0.025396 -0.266733 -0.268879 -0.250467 0.130272 0.230975 8C 2dx2y2 -0.000600 -0.196589 -0.156418 -0.064016 0.106855 0.009351 8C 2dxy 0.084783 -0.063409 -0.085824 -0.020847 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0.008238 -0.004555 0.005578 -0.011275 348 349 350 351 352 353 1.89803 1.90418 1.90984 1.93366 1.93633 1.96080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.002267 0.003004 -0.002439 0.001229 0.001523 -0.003140 0Cr 2s -0.000253 0.000323 -0.002209 0.002298 -0.000582 0.011882 0Cr 3s -0.033192 0.043899 -0.039042 0.021661 0.021011 -0.025066 0Cr 4s 0.035169 -0.048548 0.063878 -0.051795 -0.012043 -0.141329 0Cr 5s 0.278010 0.085591 -0.069095 0.397767 -0.186170 1.270421 0Cr 6s -0.020378 -0.439504 0.209197 -0.359343 -0.257140 0.491190 0Cr 1pz 0.014635 -0.006247 0.006353 0.008560 0.016068 -0.029748 0Cr 1px 0.014228 0.024096 0.000827 0.029058 0.005130 -0.097330 0Cr 1py -0.003761 -0.014361 0.007552 -0.006787 0.009614 0.011513 0Cr 2pz -0.059913 0.025092 -0.024437 -0.034074 -0.066473 0.130512 0Cr 2px -0.059778 -0.103761 -0.001721 -0.124179 -0.021557 0.413495 0Cr 2py 0.014710 0.054581 -0.031585 0.026665 -0.038224 -0.047955 0Cr 3pz 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1Cr 1f+3 0.004163 -0.011463 0.001868 -0.008167 0.009972 -0.009344 1Cr 1f-3 0.013263 0.021562 0.014787 -0.002196 -0.002219 -0.005302 2C 1s 0.007469 0.011331 0.007725 -0.009014 -0.009158 0.005324 2C 2s 0.036324 0.050882 0.032107 -0.044284 -0.035422 0.022611 2C 3s -0.342626 -0.513031 -0.197587 0.305522 0.318728 -0.449258 2C 4s -0.545489 -0.248545 -0.827349 1.496146 -0.242537 1.618993 2C 5s 1.256639 -0.184477 -0.771728 -0.152704 1.515624 0.245899 2C 1pz -0.144530 -0.158719 -0.072227 0.091141 0.113595 -0.125069 2C 1px -0.039281 -0.033712 -0.027643 0.007008 0.055675 0.005061 2C 1py -0.115876 -0.139396 -0.071972 0.083811 0.042516 -0.086046 2C 2pz 0.319944 0.157131 -0.128610 0.374958 -0.601211 0.851155 2C 2px 0.093995 0.222467 0.694736 -0.300145 -0.876101 -0.290284 2C 2py 0.714909 0.852490 0.121830 -0.451049 0.203111 0.617918 2C 3pz 0.134119 -0.054630 -0.121871 0.065206 0.304946 0.057229 2C 3px 0.208120 0.394108 0.099785 -0.344430 0.137262 0.453839 2C 3py 0.127675 0.111042 -0.070649 -0.106475 -0.274676 0.157571 2C 1dz2 0.010062 0.034915 0.058127 -0.056210 -0.027957 -0.010690 2C 1dxz 0.030337 0.037382 -0.049326 -0.006822 0.067475 0.045495 2C 1dyz 0.051462 0.062042 0.016638 -0.086234 -0.008916 0.010931 2C 1dx2y2 0.010012 0.031616 -0.015470 -0.008538 0.098007 0.004972 2C 1dxy -0.007304 -0.015299 0.031127 0.007924 -0.056559 -0.028115 2C 2dz2 0.127084 0.030272 -0.064127 0.192020 -0.186657 0.199270 2C 2dxz -0.047535 -0.060698 -0.060310 0.042135 0.000292 0.081897 2C 2dyz 0.130985 0.165864 -0.055557 0.199395 0.019970 0.379092 2C 2dx2y2 0.027654 -0.014037 -0.049516 -0.060168 0.047401 -0.063421 2C 2dxy -0.077566 0.001159 0.000504 0.080558 -0.016595 0.107461 2C 1f0 0.000516 0.017148 -0.012016 0.006166 0.058944 0.010438 2C 1f+1 -0.024845 -0.004058 0.008564 0.025641 0.009048 0.002544 2C 1f-1 -0.049297 -0.045068 -0.035833 0.056205 0.010534 0.027004 2C 1f+2 0.043007 0.059721 0.047857 -0.076522 -0.024481 -0.007895 2C 1f-2 -0.022077 -0.014580 -0.060753 0.049604 0.041230 0.029121 2C 1f+3 0.003854 0.018685 -0.055256 0.006272 0.073657 0.035433 2C 1f-3 0.028972 0.029016 0.009004 -0.038898 -0.016846 0.010655 3C 1s 0.010080 -0.013286 0.004043 -0.013831 0.005886 0.009528 3C 2s 0.040790 -0.058283 0.017815 -0.059702 0.019349 0.038563 3C 3s -0.377856 0.531984 -0.172395 0.564504 -0.120084 -0.707885 3C 4s 0.212350 0.252095 0.098965 0.065343 0.114983 2.368008 3C 5s -0.246363 0.314275 0.648456 0.338582 -1.069220 -0.920515 3C 1pz -0.070373 0.165832 -0.025088 0.114827 0.025042 -0.086799 3C 1px -0.084553 0.114825 -0.020724 0.085371 -0.035930 -0.071045 3C 1py 0.149639 -0.148499 0.092240 -0.158814 0.092414 0.177835 3C 2pz 0.057290 -0.700593 -0.081596 -0.267700 -0.574111 0.712845 3C 2px 0.355118 -0.867734 0.207245 -0.455891 0.114001 0.191512 3C 2py -0.820167 0.246431 -0.588613 0.639276 -0.547162 -1.513911 3C 3pz 0.023752 0.301553 0.175932 0.127268 0.190639 0.020335 3C 3px 0.256966 -0.356842 0.297912 -0.519415 0.205650 0.396705 3C 3py 0.054243 0.093479 0.129505 -0.020086 0.313603 0.189529 3C 1dz2 -0.010896 -0.006973 0.025371 -0.006380 0.004926 -0.001278 3C 1dxz 0.043598 0.025155 0.049004 -0.044932 0.071356 0.061866 3C 1dyz -0.022047 0.042920 -0.026316 0.047181 -0.036661 0.020727 3C 1dx2y2 0.007838 0.041091 0.024805 0.024167 0.031334 -0.003621 3C 1dxy 0.015054 0.071196 0.035168 0.026584 0.057294 -0.002892 3C 2dz2 0.016052 -0.076088 -0.091893 -0.017983 -0.077948 -0.084760 3C 2dxz 0.056805 0.011143 0.074942 -0.006722 -0.072149 0.223675 3C 2dyz -0.220132 0.152857 0.010442 0.042866 0.015658 -0.568505 3C 2dx2y2 -0.097561 0.060589 -0.020902 0.036805 -0.027519 -0.215888 3C 2dxy 0.054384 0.021720 -0.102735 -0.046651 0.089288 -0.290710 3C 1f0 0.059936 0.003376 0.050612 -0.032105 0.081268 -0.003314 3C 1f+1 -0.005616 -0.009948 0.009121 -0.006929 0.008665 0.008553 3C 1f-1 0.004710 -0.013639 -0.016368 -0.002961 -0.015419 -0.013149 3C 1f+2 0.018170 -0.065325 0.011049 -0.035393 -0.000701 -0.028977 3C 1f-2 0.063864 -0.082048 0.028697 -0.094861 0.035026 -0.014569 3C 1f+3 0.015235 0.016706 0.028080 -0.013603 0.027634 0.030845 3C 1f-3 0.012505 0.045464 0.036945 0.002039 0.043491 0.027325 4C 1s 0.003416 0.000309 0.002304 0.001363 -0.001395 -0.004283 4C 2s 0.010726 0.000015 0.007552 0.004025 -0.002041 -0.016830 4C 3s 0.150119 0.482864 0.203436 -0.525378 -0.283822 0.437080 4C 4s -1.041746 -2.809871 -1.375211 2.840551 1.757031 -2.078069 4C 5s -1.406943 -0.789872 -0.766461 0.549196 -0.136073 -0.242841 4C 1pz 0.140332 0.159466 0.187031 -0.255382 -0.102260 -0.124747 4C 1px 0.069831 0.035482 -0.003274 0.039212 0.012914 -0.092829 4C 1py 0.127326 0.059081 0.170195 -0.197644 -0.043138 -0.083134 4C 2pz -0.180760 -0.971052 -0.972933 1.832019 0.483838 0.761149 4C 2px -1.007344 0.426673 -0.338666 -0.028565 0.056653 0.594062 4C 2py -0.553539 -0.344021 -0.814433 1.207592 0.155174 0.605818 4C 3pz 0.953916 0.629026 -0.296289 -1.130338 0.097666 0.568461 4C 3px 0.211685 0.527100 0.054762 -0.232595 -0.553512 -0.118810 4C 3py 0.607098 0.414440 0.130228 -0.781006 -0.193732 0.211466 4C 1dz2 0.014941 0.014196 0.012722 -0.044182 -0.028732 0.007881 4C 1dxz 0.019258 0.009095 -0.017632 -0.024363 0.013108 0.031705 4C 1dyz 0.016502 0.036621 0.016238 -0.042907 -0.011648 0.012431 4C 1dx2y2 0.003909 -0.009900 -0.036379 -0.001803 0.056088 0.014542 4C 1dxy -0.003774 -0.022767 0.024295 -0.012892 -0.034447 -0.019911 4C 2dz2 0.307018 -0.008618 0.059354 -0.205751 -0.020613 -0.218163 4C 2dxz -0.330690 0.338906 0.245171 -0.519324 -0.186129 0.121165 4C 2dyz -0.116865 -0.004416 0.191855 -0.231266 0.061005 -0.275835 4C 2dx2y2 -0.228816 -0.422952 -0.219707 0.482444 0.022314 -0.067069 4C 2dxy -0.395075 -0.108576 -0.372281 0.140624 0.260353 0.043253 4C 1f0 -0.002160 0.023972 0.046818 -0.033517 -0.006479 0.008900 4C 1f+1 0.005360 0.034373 0.020439 -0.047600 0.006809 0.012011 4C 1f-1 0.061338 0.056163 0.032342 -0.042972 -0.028836 0.026305 4C 1f+2 -0.020063 -0.045971 -0.034126 0.050475 0.043000 -0.017264 4C 1f-2 0.026967 0.029468 0.008400 -0.003327 -0.020991 0.003762 4C 1f+3 -0.012613 -0.018756 0.034193 -0.010171 -0.007462 0.000284 4C 1f-3 0.039874 0.011301 0.005490 -0.026999 -0.029057 0.011536 5C 1s 0.005073 0.000613 -0.002398 0.002051 -0.000348 -0.002715 5C 2s 0.015660 0.004264 -0.008017 0.008133 -0.002270 -0.013811 5C 3s 0.095267 -0.632036 0.296283 -0.685171 0.273977 0.427255 5C 4s -0.944063 3.565862 -1.307666 3.663951 -1.450844 -2.239106 5C 5s -0.986834 0.800597 -0.493728 0.608307 0.049447 0.134545 5C 1pz 0.062004 -0.230132 0.063232 -0.109050 0.071391 -0.165349 5C 1px 0.087738 0.006984 -0.077567 -0.025995 0.037970 -0.108598 5C 1py -0.142477 0.140759 -0.117110 0.190012 -0.112448 0.113384 5C 2pz 0.099285 1.137471 -0.626528 0.710850 -0.373458 1.277812 5C 2px -0.747804 -0.381072 1.499673 0.320820 -0.181007 0.272096 5C 2py 0.178055 -0.870206 0.591349 -0.990670 0.643568 -1.213407 5C 3pz 0.282586 -0.424931 0.358971 -0.686531 0.101040 -0.046295 5C 3px 0.187862 -0.767003 0.255615 -0.354326 -0.099440 -0.356000 5C 3py -0.238390 0.307173 -0.716995 0.791763 -0.108224 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-0.126311 -0.703227 6C 1dz2 0.002629 0.007371 -0.021037 0.012162 0.020353 -0.010858 6C 1dxz 0.031094 -0.000870 0.017999 0.034575 -0.046020 0.028314 6C 1dyz -0.018489 -0.016639 -0.012167 -0.044474 0.018318 -0.032528 6C 1dx2y2 -0.006177 -0.030944 -0.014309 -0.007170 0.011335 -0.008961 6C 1dxy 0.004779 -0.044457 0.007320 -0.011520 -0.019302 -0.018952 6C 2dz2 0.326457 0.114655 -0.213878 0.260393 -0.017142 -0.285180 6C 2dxz -0.195578 0.362366 0.381310 0.194788 -0.028208 0.654159 6C 2dyz 0.136753 0.226250 0.517393 0.200694 -0.102871 -0.636918 6C 2dx2y2 -0.352362 -0.193968 0.158172 -0.401239 0.273833 -0.012781 6C 2dxy 0.176223 -0.133599 -0.710913 -0.156692 0.181744 -0.950543 6C 1f0 0.055449 0.018963 -0.010985 0.014743 -0.016801 -0.031375 6C 1f+1 0.001504 0.006535 -0.037025 -0.050208 0.021068 0.030907 6C 1f-1 0.018489 0.019329 0.015076 0.017057 -0.014456 -0.008418 6C 1f+2 0.020226 0.030737 0.043283 0.044058 -0.012639 -0.038877 6C 1f-2 0.057564 0.056549 0.072758 0.064753 -0.032493 -0.043381 6C 1f+3 -0.040032 -0.045820 0.006694 -0.050769 0.013852 0.041059 6C 1f-3 0.038603 0.036122 -0.005085 0.019710 -0.016631 -0.005664 7C 1s 0.003603 -0.000773 0.002355 -0.001064 0.001245 0.000694 7C 2s 0.011341 -0.001497 0.007820 -0.002765 0.001726 0.001876 7C 3s 0.096843 -0.561590 0.105446 0.502293 0.293120 -0.487268 7C 4s -0.759090 3.290477 -0.819484 -2.740731 -1.803203 2.833371 7C 5s -1.251055 1.221851 -0.559965 -0.512882 0.103918 1.105393 7C 1pz -0.096075 0.216186 -0.151889 -0.247444 -0.095685 -0.195539 7C 1px -0.064972 0.048767 0.009427 0.039936 0.000546 0.006033 7C 1py -0.111448 0.112126 -0.156324 -0.191656 -0.042003 -0.103862 7C 2pz -0.062203 -1.268340 0.749521 1.746423 0.444691 1.727301 7C 2px 0.938045 0.215211 0.390263 -0.065196 0.125756 -0.381850 7C 2py 0.397696 -0.639544 0.714875 1.140835 0.164622 0.836401 7C 3pz -0.884206 0.832624 0.411819 -1.020797 0.066478 -0.174837 7C 3px -0.228833 0.529843 -0.024445 -0.257077 -0.543039 0.003337 7C 3py -0.602708 0.579679 -0.080702 -0.721406 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0.007895 -0.014612 -0.038249 -0.009446 -0.007035 0.008853 7C 1f-3 -0.035931 0.018840 -0.001847 -0.024011 -0.028471 0.003992 8C 1s 0.013396 0.011479 0.006300 0.013666 -0.006187 -0.009138 8C 2s 0.055891 0.050501 0.028008 0.059571 -0.020364 -0.044007 8C 3s -0.548210 -0.488130 -0.273150 -0.586989 0.123240 1.030774 8C 4s 0.371873 -0.073484 0.094462 0.080567 -0.086964 -3.952808 8C 5s -0.312253 -0.419830 0.590194 -0.197743 1.118412 -0.841930 8C 1pz 0.109058 0.152227 0.055763 0.118072 0.026007 -0.157745 8C 1px 0.119666 0.095875 0.042292 0.084289 -0.036378 -0.119578 8C 1py -0.191167 -0.117508 -0.116748 -0.157855 0.096153 0.200081 8C 2pz -0.264824 -0.736119 -0.062199 -0.334472 -0.599720 1.643984 8C 2px -0.592823 -0.746489 -0.370539 -0.471430 0.111767 0.633094 8C 2py 0.985192 0.130472 0.638366 0.670912 -0.560467 -1.966272 8C 3pz 0.025538 0.305532 -0.110468 0.103790 0.197775 0.186945 8C 3px -0.327939 -0.276077 -0.354779 -0.507795 0.213933 0.346958 8C 3py -0.038562 0.131517 -0.102895 0.025709 0.328149 -0.328555 8C 1dz2 -0.009484 0.004948 0.026336 0.007889 -0.004512 -0.008071 8C 1dxz 0.042168 -0.036457 0.044396 0.039545 -0.073802 -0.015748 8C 1dyz -0.028807 -0.031643 -0.032206 -0.043825 0.038789 -0.071835 8C 1dx2y2 0.000590 -0.045743 0.017341 -0.024855 -0.031341 -0.005624 8C 1dxy -0.000468 -0.073613 0.021067 -0.024808 -0.058226 0.016274 8C 2dz2 0.027752 0.080390 -0.079626 0.016901 0.080091 0.054597 8C 2dxz 0.066321 -0.001550 0.070630 0.026843 0.071706 -0.355361 8C 2dyz -0.316361 -0.156572 -0.031083 -0.075373 -0.026965 1.116543 8C 2dx2y2 -0.131949 -0.054455 -0.036817 -0.047400 0.024069 0.427013 8C 2dxy 0.026528 -0.041745 -0.111114 0.016484 -0.095494 0.533289 8C 1f0 -0.056894 0.020469 -0.048576 -0.029212 0.082799 -0.029361 8C 1f+1 0.002277 -0.008202 -0.010969 -0.006421 0.008677 0.002623 8C 1f-1 -0.006650 -0.014430 0.014179 -0.002832 -0.015356 -0.007525 8C 1f+2 -0.030870 -0.056214 -0.022391 -0.033973 -0.000120 -0.031040 8C 1f-2 -0.078821 -0.062969 -0.041745 -0.090733 0.037621 -0.051657 8C 1f+3 -0.015819 0.020569 -0.026143 -0.013480 0.028114 0.026926 8C 1f-3 -0.006885 0.049024 -0.029837 0.002734 0.044107 0.012152 9C 1s 0.006687 -0.012821 0.005945 0.008943 0.009132 -0.006183 9C 2s 0.032798 -0.058608 0.024062 0.043514 0.035321 -0.020838 9C 3s -0.329695 0.560083 -0.121341 -0.307360 -0.324314 0.576038 9C 4s -0.317712 0.596441 -0.737126 -1.371730 0.302021 -3.219317 9C 5s 1.274122 -0.198964 -0.773294 0.016982 -1.448011 -0.016147 9C 1pz 0.136856 -0.179476 0.048046 0.091896 0.113851 -0.175376 9C 1px 0.043701 -0.038454 0.025335 0.009546 0.054821 -0.042059 9C 1py 0.105990 -0.163084 0.048476 0.081446 0.040730 -0.100070 9C 2pz -0.429957 0.086112 0.116934 0.311670 -0.617508 1.712225 9C 2px -0.134195 0.331940 -0.665810 -0.329038 -0.879559 0.059792 9C 2py -0.634221 0.980846 0.021261 -0.422043 0.215677 0.500763 9C 3pz -0.139144 0.003505 0.111963 0.078435 0.286322 0.150197 9C 3px -0.155287 0.440188 -0.007028 -0.301722 0.151931 0.022818 9C 3py -0.130012 0.105176 0.086306 -0.114478 -0.285335 0.345644 9C 1dz2 0.003661 -0.050003 0.051382 0.052814 0.028540 0.048867 9C 1dxz 0.024654 -0.031863 -0.054095 0.002692 -0.071168 -0.003149 9C 1dyz 0.041293 -0.074341 0.005965 0.079649 0.006321 0.068188 9C 1dx2y2 -0.000474 -0.036922 -0.022080 0.004411 -0.098417 0.033818 9C 1dxy -0.000863 0.015495 0.035038 -0.004881 0.055516 -0.008272 9C 2dz2 0.168365 0.000334 -0.057193 -0.167370 0.188832 -0.565677 9C 2dxz -0.040103 0.067791 -0.053768 -0.036104 0.008110 -0.079204 9C 2dyz 0.153656 -0.151885 -0.074538 -0.177848 -0.012898 -0.733593 9C 2dx2y2 0.012153 0.004734 -0.055299 0.048313 -0.050815 0.175473 9C 2dxy -0.061804 0.009601 -0.000245 -0.070614 0.024239 -0.188709 9C 1f0 0.006686 0.019384 0.015742 0.008231 0.058139 -0.004990 9C 1f+1 0.023192 -0.005758 -0.008430 0.024409 0.008245 0.021244 9C 1f-1 0.039065 -0.058200 0.027057 0.053968 0.008912 0.044072 9C 1f+2 -0.035346 0.074610 -0.037983 -0.073002 -0.023079 -0.055449 9C 1f-2 0.018363 -0.028417 0.056943 0.048948 0.041091 0.027309 9C 1f+3 0.000821 0.011267 0.057231 0.008650 0.074988 -0.003035 9C 1f-3 -0.025625 0.035131 -0.003916 -0.036349 -0.015945 -0.019752 10H 1s -0.045652 -0.042575 0.071360 0.018547 -0.029203 -0.073437 10H 2s 0.347894 0.179920 -0.255699 -0.245250 0.178103 0.331382 10H 3s -0.322424 -0.209622 0.194284 0.153442 -0.352715 -0.417642 10H 1pz 0.035125 0.051353 -0.089955 0.041890 0.052133 0.137126 10H 1px -0.075500 -0.047046 -0.030067 0.115683 0.037784 0.014418 10H 1py -0.092683 -0.092241 -0.059719 0.164511 -0.002301 0.047142 11H 1s 0.001762 0.005846 -0.170658 0.091941 0.251149 0.076720 11H 2s 0.322994 0.347384 1.101097 -0.663948 -1.437888 -0.459874 11H 3s 0.093648 0.523014 -0.047159 -0.316395 0.403244 0.535843 11H 1pz 0.024813 0.005244 0.061790 -0.037438 -0.116452 -0.030279 11H 1px 0.022942 0.028895 0.137997 -0.065898 -0.190897 -0.033723 11H 1py -0.142805 -0.114331 0.006245 0.177099 -0.052514 0.039575 12H 1s -0.087349 -0.132666 -0.021043 0.148517 -0.083252 -0.022308 12H 2s 1.062484 1.219991 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0.137169 -0.173559 5C 1py 0.029087 -0.069015 -0.035196 -0.097181 0.071904 -0.146680 5C 2pz -0.358306 -0.018034 -0.454370 0.164929 0.616286 -1.210350 5C 2px -1.269411 -1.486333 1.953558 -1.340420 -2.245095 0.762723 5C 2py 0.374170 0.248369 0.530923 0.897566 -0.395186 0.861158 5C 3pz -0.427877 0.603586 0.185914 -0.163981 0.526140 0.235187 5C 3px -0.396084 0.189426 1.177647 -0.498295 -1.106993 0.095416 5C 3py 0.515271 -0.757591 -0.314289 0.386713 -0.440098 -0.310342 5C 1dz2 0.008430 0.018365 0.010373 -0.013592 0.009767 -0.016102 5C 1dxz -0.009819 0.020202 -0.003745 -0.004467 -0.014814 0.025096 5C 1dyz -0.003643 -0.015756 -0.020953 -0.005229 0.011173 -0.001695 5C 1dx2y2 0.005282 0.016208 -0.020826 0.005542 0.000449 0.007562 5C 1dxy 0.022290 -0.013362 0.010070 -0.003702 -0.012362 -0.035003 5C 2dz2 0.102329 0.294048 -0.052606 0.502907 0.494572 -0.225652 5C 2dxz -0.019110 -0.293236 0.514411 0.094530 -0.362908 0.227766 5C 2dyz -0.108867 -0.273141 0.469915 -0.354229 -0.157487 -0.391960 5C 2dx2y2 -0.483401 -0.645351 0.594498 -0.228523 -0.597681 -0.019032 5C 2dxy 0.069029 0.508550 -0.589669 0.251864 0.629702 -0.460302 5C 1f0 0.001379 -0.024110 0.005557 -0.015579 -0.024101 -0.002366 5C 1f+1 0.021166 0.013390 -0.017941 0.015589 0.024067 -0.009325 5C 1f-1 -0.023752 0.001886 0.046273 0.051211 -0.011456 -0.025500 5C 1f+2 0.007226 0.021447 -0.050080 -0.026039 0.005098 0.036920 5C 1f-2 -0.002269 -0.000152 -0.046291 0.030953 0.008677 0.040588 5C 1f+3 0.000535 0.046029 -0.003367 0.037122 0.036946 -0.017278 5C 1f-3 -0.026856 -0.005991 -0.018365 -0.006977 -0.020811 0.024553 6C 1s -0.005544 -0.005918 -0.002476 0.001118 -0.002731 0.000591 6C 2s -0.021177 -0.020224 -0.008891 0.001948 -0.011099 0.002204 6C 3s 0.385313 0.514133 0.299442 -0.215890 0.298206 -0.210481 6C 4s -1.563074 -2.333050 -1.421898 1.322068 -1.552042 1.432874 6C 5s -0.454492 -0.152939 -0.354092 -0.242664 0.173010 1.099413 6C 1pz 0.080704 0.008520 -0.031472 0.006916 0.001175 -0.216024 6C 1px 0.146654 -0.087420 -0.086496 0.053705 -0.069985 0.215011 6C 1py -0.018378 0.022865 0.011445 -0.123085 0.010422 0.146605 6C 2pz -0.744355 0.061024 -0.323092 0.053208 0.484016 1.306530 6C 2px -1.314078 0.126536 2.725050 -1.444855 -0.479225 -1.537963 6C 2py 0.571245 -0.292040 0.288610 1.011277 -0.388369 -0.962362 6C 3pz -0.210825 -0.580633 -0.670226 0.112635 0.065885 -0.110625 6C 3px -0.200900 -0.393339 0.683232 -0.263742 -0.926062 -0.577781 6C 3py 0.285086 0.726055 0.711876 0.034936 -0.063603 0.204804 6C 1dz2 0.002356 0.014888 0.016626 0.012400 0.014317 -0.013803 6C 1dxz 0.002330 -0.007047 0.015553 -0.000255 0.022788 0.026440 6C 1dyz 0.005971 -0.011666 0.003987 0.007918 -0.038977 -0.001416 6C 1dx2y2 -0.004931 -0.012346 0.026937 -0.006012 -0.023605 0.003602 6C 1dxy -0.021274 0.008355 -0.019955 0.006519 0.011160 -0.025571 6C 2dz2 0.077647 0.278691 0.407202 -0.557066 -0.157852 -0.243923 6C 2dxz 0.051994 0.134098 -0.621813 -0.065243 0.195160 0.429097 6C 2dyz 0.467957 0.146807 -0.424591 0.393109 0.176836 -0.121843 6C 2dx2y2 0.515383 -0.022648 -1.041924 0.352993 0.003033 0.078230 6C 2dxy 0.029379 -0.006412 0.913379 -0.329241 -0.265325 -0.621943 6C 1f0 0.015282 0.011005 0.037234 -0.019905 -0.007199 -0.001663 6C 1f+1 0.005715 -0.004235 -0.028946 0.017478 0.008825 0.010697 6C 1f-1 -0.037066 -0.023629 0.033732 0.050711 -0.003781 0.013572 6C 1f+2 0.032482 0.034384 -0.046291 -0.022690 0.004701 -0.019768 6C 1f-2 0.024834 0.024820 -0.020470 0.027569 0.040468 -0.013402 6C 1f+3 -0.017139 -0.023640 -0.056819 0.051176 0.010873 0.008822 6C 1f-3 -0.007691 0.024490 0.008059 -0.006465 0.016488 -0.016489 7C 1s -0.003339 0.002107 0.000988 -0.001464 -0.004989 0.000690 7C 2s -0.012569 0.005255 0.004609 -0.003813 -0.018968 0.002275 7C 3s 0.369112 -0.047594 0.169937 0.250657 0.571415 0.143511 7C 4s -1.733671 0.001916 -1.485594 -1.466100 -2.908103 -1.045147 7C 5s -0.604387 -0.149458 -0.566358 0.273633 -0.932140 -0.993927 7C 1pz 0.028275 0.081091 0.014932 0.007480 0.103840 0.089802 7C 1px 0.074927 -0.116095 -0.059075 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-0.308007 -0.400381 -0.329222 -0.254887 0.446447 -0.069216 2C 3px -0.344104 0.027469 -0.165998 0.099839 0.100858 -0.151500 2C 3py -0.722926 -0.112618 -0.502206 -0.002054 0.435779 -0.029633 2C 1dz2 -0.011461 0.030933 0.011414 0.014902 0.032755 -0.029257 2C 1dxz -0.001031 -0.014583 0.081494 0.047535 0.009832 -0.016902 2C 1dyz -0.034696 0.025453 0.055212 0.035291 -0.008690 -0.018486 2C 1dx2y2 0.074733 0.000758 -0.020443 -0.000274 0.017995 -0.013288 2C 1dxy -0.020150 0.016724 0.018891 0.008543 -0.008264 0.013167 2C 2dz2 -0.309312 -0.258074 0.161511 0.141196 0.193315 -0.044434 2C 2dxz -0.189313 0.007143 -0.083123 -0.094921 0.039838 0.016977 2C 2dyz -0.229808 -0.369945 0.012941 0.118664 0.415249 -0.098741 2C 2dx2y2 0.014155 0.055420 -0.092081 -0.101920 -0.174816 0.039086 2C 2dxy -0.039423 -0.122805 -0.149263 -0.034242 0.134175 -0.063931 2C 1f0 0.061074 -0.011305 -0.043862 0.004405 0.015291 -0.020282 2C 1f+1 0.041827 -0.019300 -0.051944 -0.011948 0.001330 -0.008156 2C 1f-1 0.021071 -0.033328 0.006360 -0.007492 0.003795 -0.005324 2C 1f+2 -0.069176 0.040382 0.085338 0.037651 0.021875 -0.007448 2C 1f-2 0.019100 -0.016303 0.009175 0.010043 0.018852 -0.004888 2C 1f+3 0.011863 -0.024820 0.032910 0.008795 -0.005430 -0.006080 2C 1f-3 -0.049486 0.017801 0.041192 0.023411 0.010816 -0.008976 3C 1s 0.012487 0.000162 -0.000238 0.009280 -0.003459 -0.006602 3C 2s 0.067731 0.001908 -0.006312 0.042080 -0.018019 -0.025436 3C 3s -0.852914 -0.188968 -0.050395 -0.576766 0.398093 0.392053 3C 4s 0.685065 1.063981 1.138832 0.998047 -1.361011 -1.219637 3C 5s 2.391745 -0.031064 0.976523 -0.459704 -1.692826 -0.150966 3C 1pz -0.127796 -0.006477 -0.028159 -0.114611 0.098964 0.093016 3C 1px -0.070809 -0.055100 -0.023336 -0.079883 0.071606 0.021206 3C 1py 0.141436 0.065121 0.030389 0.087248 -0.057190 -0.087859 3C 2pz 0.919594 0.394579 0.170917 0.740865 -0.769846 -0.676475 3C 2px 0.612993 0.324070 0.197520 0.474014 -0.342865 -0.278229 3C 2py -0.970498 -0.612302 -0.135040 -0.752066 0.633241 0.579526 3C 3pz 0.154030 0.161821 0.120864 -0.146467 -0.332278 -0.018520 3C 3px 0.736734 -0.167795 0.327206 0.069875 -0.177047 -0.115405 3C 3py -0.432567 -0.144870 -0.380517 0.016462 0.491136 0.070615 3C 1dz2 0.024051 -0.028805 -0.016580 0.016181 -0.013906 -0.021760 3C 1dxz 0.012527 -0.009501 -0.026777 0.040037 -0.011228 0.018647 3C 1dyz -0.008182 0.048276 0.035820 -0.012665 -0.042986 0.030194 3C 1dx2y2 -0.040569 0.016819 0.003886 0.001958 -0.023772 0.032916 3C 1dxy -0.059780 -0.025833 0.027580 -0.036574 0.006988 -0.005325 3C 2dz2 0.044225 -0.011131 -0.031727 0.024148 0.031931 -0.006058 3C 2dxz 0.211757 0.222285 0.106779 0.074881 -0.134556 -0.239108 3C 2dyz -0.258321 -0.385854 -0.301950 -0.257496 0.488273 0.207462 3C 2dx2y2 -0.084552 -0.148845 0.019783 -0.185941 0.166669 -0.011199 3C 2dxy -0.161809 -0.162680 -0.161096 -0.123770 0.231975 0.237721 3C 1f0 -0.031339 -0.027830 0.020323 -0.009990 0.013029 0.012999 3C 1f+1 0.010736 -0.003281 -0.005035 -0.000507 0.017075 -0.011003 3C 1f-1 0.004119 0.012241 0.004513 -0.024135 0.009680 0.009690 3C 1f+2 0.058999 -0.017363 -0.022085 0.029504 -0.014663 0.001277 3C 1f-2 0.109406 -0.013548 -0.058953 0.035663 0.011597 0.007044 3C 1f+3 0.026731 -0.012438 -0.005995 0.028131 -0.004765 -0.020313 3C 1f-3 0.005151 -0.006453 -0.010122 0.004986 -0.009480 0.016364 4C 1s 0.007188 0.005308 -0.004953 -0.006807 -0.005760 0.002506 4C 2s 0.025072 0.018473 -0.020909 -0.025472 -0.020556 0.012442 4C 3s -0.798964 -0.407736 -0.420603 0.416094 0.565015 -0.373132 4C 4s 3.623848 1.925002 3.446170 -1.602744 -2.662853 2.021242 4C 5s -0.385971 1.224157 2.456340 0.671155 -0.578768 1.137821 4C 1pz -0.160240 0.171381 -0.071081 0.018430 0.001935 -0.053898 4C 1px 0.136781 -0.061391 -0.015054 0.083337 0.108061 0.122197 4C 1py -0.025591 0.001169 -0.000056 -0.000455 -0.064510 0.059576 4C 2pz 0.663732 -1.197349 1.293180 0.097478 0.158012 0.327536 4C 2px -1.324274 0.502787 0.167702 -0.572764 -0.188900 -0.351561 4C 2py -0.109745 0.076114 0.698353 0.183054 0.592576 -0.141641 4C 3pz -3.698577 0.045126 -0.373537 0.232777 1.528780 -0.136623 4C 3px -1.011187 -0.084711 0.299180 0.070177 0.442031 -0.264538 4C 3py -2.534937 0.010751 0.336950 -0.016133 1.052026 -0.064737 4C 1dz2 -0.009151 -0.000929 0.036509 0.019264 0.008922 -0.012931 4C 1dxz -0.001214 0.005382 0.033074 0.011692 -0.014122 -0.023702 4C 1dyz 0.002082 0.010087 0.023219 0.032065 0.010195 -0.042608 4C 1dx2y2 0.016963 -0.002907 -0.007388 -0.030300 -0.015971 0.032025 4C 1dxy -0.022103 0.016068 -0.006497 -0.000297 -0.010543 0.011456 4C 2dz2 0.164050 -0.156524 -0.069457 -0.044417 -0.390874 0.198765 4C 2dxz -0.602235 0.232186 -0.585666 -0.335588 -0.091596 -0.114947 4C 2dyz 0.316973 0.445466 0.072667 -0.014221 -0.187393 0.124516 4C 2dx2y2 0.130611 -0.179148 0.550845 -0.126156 -0.187884 0.092867 4C 2dxy -0.213340 0.342874 0.109761 -0.272486 -0.122564 0.050313 4C 1f0 0.003159 0.024308 -0.034346 0.014189 0.067611 -0.029617 4C 1f+1 -0.035721 -0.017467 -0.047079 0.012868 0.043685 -0.014848 4C 1f-1 -0.055977 -0.022437 -0.050205 0.018762 0.034095 -0.019576 4C 1f+2 0.073567 0.039028 0.064773 0.026636 -0.000351 -0.013350 4C 1f-2 -0.007073 0.018324 -0.002240 0.031292 0.035190 -0.003853 4C 1f+3 0.004756 -0.014031 0.026314 -0.016665 -0.037249 0.002402 4C 1f-3 -0.016367 0.004815 -0.033033 0.012979 -0.006887 -0.012878 5C 1s -0.008791 -0.001808 0.001915 -0.012407 -0.001594 0.007799 5C 2s -0.030193 -0.005825 0.008470 -0.044490 -0.005570 0.030252 5C 3s 0.702578 -0.026135 0.545339 0.438156 -0.182185 -0.508055 5C 4s -2.923653 0.369812 -3.672065 -0.965381 1.274678 2.183517 5C 5s 0.661909 0.332269 -1.830460 0.984836 0.530698 0.485846 5C 1pz 0.071357 -0.011044 0.055357 0.018898 -0.036063 -0.000487 5C 1px -0.056953 -0.236686 -0.108852 0.061490 0.095683 0.078510 5C 1py -0.065168 -0.035787 0.010110 0.055137 -0.094403 -0.067507 5C 2pz -0.252005 0.641682 -0.567141 0.274148 -0.011235 -0.097326 5C 2px 1.031456 1.221815 0.452224 0.140187 -0.681011 -0.746850 5C 2py 0.227961 -0.560441 0.365687 -0.932023 0.816765 0.453683 5C 3pz 2.510001 -0.157102 0.445835 0.425972 -0.772005 -0.109510 5C 3px 1.607960 0.019795 0.071125 0.201583 -0.635447 -0.359461 5C 3py -3.365751 0.154719 0.006039 -0.411328 1.150424 0.045165 5C 1dz2 0.008428 0.001172 -0.024101 0.006399 0.010460 0.003127 5C 1dxz -0.007634 -0.003705 -0.016835 0.018366 0.011365 -0.025751 5C 1dyz 0.002240 0.024133 0.030420 -0.017433 -0.027892 0.022503 5C 1dx2y2 -0.004132 0.035262 0.014066 -0.032883 -0.020215 0.054805 5C 1dxy -0.010979 -0.016012 0.007980 -0.011207 -0.011222 0.003422 5C 2dz2 0.002954 -0.077384 0.189861 -0.170619 0.165637 0.032513 5C 2dxz 0.270864 -0.137884 0.261263 -0.350343 0.242146 -0.057262 5C 2dyz 0.399660 0.236277 0.523713 0.153090 -0.455845 -0.414664 5C 2dx2y2 0.274186 0.500162 -0.139196 0.045065 -0.100809 -0.321812 5C 2dxy -0.304586 0.171299 -0.216397 0.133379 -0.074691 0.174369 5C 1f0 -0.015207 -0.023551 -0.012225 -0.007136 -0.005563 -0.005651 5C 1f+1 0.020649 -0.012379 0.022747 -0.000445 -0.018726 -0.000171 5C 1f-1 0.015397 0.029914 -0.013950 -0.042963 0.051381 0.024557 5C 1f+2 -0.032318 -0.011504 -0.022792 0.026933 -0.017275 0.019784 5C 1f-2 -0.051227 0.026082 -0.060052 -0.025137 0.040410 0.024687 5C 1f+3 0.026782 0.030624 0.045837 -0.020417 -0.015198 0.010022 5C 1f-3 -0.016182 0.013129 -0.049718 0.019869 0.006410 0.006056 6C 1s -0.008290 -0.000096 -0.005776 0.011749 0.002326 0.004314 6C 2s -0.028456 0.000161 -0.020360 0.040685 0.007749 0.018440 6C 3s 0.871879 0.216353 -0.337826 -0.184901 -0.544178 -0.494655 6C 4s -4.027263 -1.335458 2.880402 -0.534252 2.959643 2.475061 6C 5s 0.126438 -0.544646 1.891694 -1.702134 0.836524 0.873824 6C 1pz -0.069815 0.024719 0.021178 0.064647 0.054366 -0.010434 6C 1px 0.067122 0.264560 0.045158 -0.118512 -0.116917 -0.009543 6C 1py 0.053699 0.041537 0.019695 -0.039646 0.092257 0.053191 6C 2pz 0.335087 -0.324621 -0.447511 0.137926 -0.160154 -0.035930 6C 2px -1.063527 -1.861068 -1.200313 1.471889 1.134268 -0.166309 6C 2py -0.297856 0.116510 0.561599 -0.646367 -0.783324 0.040879 6C 3pz -2.513870 0.464930 -0.265576 0.235527 0.744765 -0.149287 6C 3px -1.634631 -0.527638 -0.558527 0.379113 0.880713 -0.417914 6C 3py 3.247085 -0.503980 0.998088 -0.272848 -1.043374 0.312090 6C 1dz2 0.003880 0.000784 0.025515 -0.005219 0.010734 0.010631 6C 1dxz -0.011196 -0.007434 0.009691 -0.017576 0.010150 -0.024490 6C 1dyz 0.008234 0.026640 -0.012515 0.006049 -0.029346 0.002223 6C 1dx2y2 -0.004142 0.035571 0.001788 0.007583 -0.016974 0.024861 6C 1dxy -0.007728 0.005361 -0.004059 0.017550 -0.017824 0.032856 6C 2dz2 0.072512 -0.022639 -0.388084 0.353313 0.155293 -0.278380 6C 2dxz 0.324690 0.195803 -0.011021 0.100604 0.138606 0.013910 6C 2dyz 0.537326 0.525669 -0.057788 -0.185838 -0.705735 -0.142114 6C 2dx2y2 0.181463 0.473153 0.741001 -0.490633 -0.076354 0.299838 6C 2dxy -0.304633 -0.039696 -0.260495 0.189806 0.016119 -0.163788 6C 1f0 0.016857 0.015673 -0.006923 -0.010733 0.003169 -0.005966 6C 1f+1 -0.027334 0.009320 0.035260 -0.018037 0.023260 0.017178 6C 1f-1 -0.013327 -0.047065 -0.019790 -0.012739 -0.055685 0.003399 6C 1f+2 0.038245 0.036787 0.004957 0.011356 0.009375 0.014108 6C 1f-2 0.068649 0.010010 -0.034906 -0.000770 -0.071251 -0.006217 6C 1f+3 -0.040367 -0.048409 0.047757 -0.020084 0.028383 0.031529 6C 1f-3 0.028696 0.007968 -0.037631 0.031572 -0.014736 0.007489 7C 1s 0.006240 0.003500 0.010071 0.003934 -0.000579 -0.001613 7C 2s 0.021146 0.012161 0.037556 0.014281 -0.001777 0.000907 7C 3s -0.928021 -0.345808 0.210839 -0.136490 0.347248 -0.476047 7C 4s 4.573294 1.831584 -2.812110 0.208791 -2.116627 3.059642 7C 5s 0.203494 1.045113 -2.602349 -1.209892 -1.017924 0.727201 7C 1pz 0.174546 -0.126210 -0.053402 0.075626 -0.007443 -0.013832 7C 1px -0.130187 0.108178 0.015775 -0.010549 -0.105109 -0.012690 7C 1py 0.024602 0.001003 0.008408 -0.028618 0.063111 -0.057115 7C 2pz -0.915905 0.788814 1.055366 -0.164267 0.134719 -0.297341 7C 2px 1.234534 -0.877408 0.610776 0.389335 0.308140 -0.474218 7C 2py -0.011978 -0.161724 0.747213 0.593235 -0.341755 -0.188213 7C 3pz 3.687065 0.067290 0.776684 0.378963 -1.439789 -0.529624 7C 3px 0.959167 -0.307364 0.429341 0.205943 -0.194793 -0.263115 7C 3py 2.413316 -0.219088 0.993554 0.193253 -0.825735 -0.369551 7C 1dz2 -0.001578 0.001255 -0.046429 -0.005931 -0.002600 -0.000706 7C 1dxz 0.005541 0.011217 -0.020957 -0.009475 -0.023991 -0.039586 7C 1dyz 0.007755 0.002882 -0.024218 -0.024066 0.003642 -0.043826 7C 1dx2y2 0.015613 0.010422 0.019109 0.015526 -0.011861 0.040658 7C 1dxy -0.021875 0.008135 0.006819 -0.002604 -0.005377 -0.014784 7C 2dz2 0.154222 -0.145506 0.284222 0.348234 -0.320914 -0.333493 7C 2dxz -0.683434 0.265079 0.085749 0.034687 -0.008625 0.298903 7C 2dyz 0.344917 0.275027 -0.072826 -0.095681 -0.110112 0.199043 7C 2dx2y2 0.276959 -0.033006 -0.544597 0.057751 -0.216445 0.353921 7C 2dxy -0.131103 0.348883 -0.486811 -0.128976 -0.064561 0.585604 7C 1f0 0.006826 -0.004444 -0.021184 0.032723 -0.068659 -0.007065 7C 1f+1 0.047738 0.015536 -0.047227 0.001040 -0.041127 0.044016 7C 1f-1 0.069919 0.025564 -0.043021 0.005024 -0.030726 0.008888 7C 1f+2 -0.086695 -0.018319 0.039411 0.031118 0.003375 0.019515 7C 1f-2 0.012027 -0.009734 -0.014144 0.037569 -0.023594 0.018828 7C 1f+3 -0.009823 -0.003291 -0.003405 -0.022225 0.039929 0.027085 7C 1f-3 0.027342 0.005501 -0.058477 0.000486 0.002878 0.044890 8C 1s 0.012301 -0.001354 0.003989 -0.007758 -0.005211 0.002047 8C 2s 0.065897 -0.004222 0.022851 -0.035534 -0.025881 0.003694 8C 3s -0.875237 -0.153649 -0.227746 0.455599 0.550516 0.095031 8C 4s 1.042161 1.339578 -0.220857 -0.631015 -1.925278 -0.397104 8C 5s 2.527620 0.066934 -0.015164 1.001785 -1.587722 -0.270160 8C 1pz 0.132120 -0.005687 0.032363 -0.079798 -0.126666 -0.001533 8C 1px 0.080558 0.055884 -0.009879 -0.064834 -0.102633 -0.051297 8C 1py -0.151384 -0.073634 -0.030812 0.085929 0.090218 0.005632 8C 2pz -0.955195 -0.310100 -0.320213 0.548987 0.953118 0.230723 8C 2px -0.673344 -0.454760 -0.128181 0.473523 0.607791 0.227784 8C 2py 1.049417 0.667362 0.253410 -0.685922 -0.890166 -0.173947 8C 3pz -0.181374 -0.208075 -0.040926 -0.154524 0.310376 -0.101701 8C 3px -0.813216 0.103430 0.141429 -0.024746 0.265620 0.057775 8C 3py 0.498779 0.189711 -0.044666 0.101810 -0.534936 0.067848 8C 1dz2 0.020568 -0.034271 0.018357 -0.001992 -0.010226 0.000811 8C 1dxz 0.012613 -0.017543 -0.022300 -0.025109 -0.015704 -0.044769 8C 1dyz 0.002569 0.054845 -0.032605 0.010952 -0.050022 -0.040128 8C 1dx2y2 -0.037581 0.014809 -0.023664 -0.001980 -0.026521 0.002503 8C 1dxy -0.053103 -0.004861 -0.018857 0.033244 0.008004 0.068298 8C 2dz2 0.025617 -0.060049 0.025112 -0.018015 0.048544 -0.010992 8C 2dxz 0.210813 0.209903 0.220009 -0.149010 -0.169845 0.083363 8C 2dyz -0.365648 -0.497169 0.114640 0.160818 0.661419 0.234836 8C 2dx2y2 -0.095609 -0.120988 0.005818 0.146574 0.212586 0.033770 8C 2dxy -0.198489 -0.230620 -0.098100 0.143297 0.311757 -0.118876 8C 1f0 0.024606 0.017501 0.039317 -0.013250 -0.009079 -0.030594 8C 1f+1 -0.011271 -0.005020 -0.001539 0.002511 -0.013335 0.006470 8C 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0.002801 -0.000268 0.003220 -0.003645 -0.000042 2C 2s -0.020917 0.005544 -0.009181 -0.008784 -0.010189 0.021124 2C 3s 0.249104 -0.050401 0.048618 0.051899 0.195279 -0.340420 2C 4s -0.336259 0.350695 0.600587 1.236193 -1.023565 -0.158944 2C 5s 0.033950 0.410497 0.899998 4.166081 -1.970317 -2.300404 2C 1pz 0.034663 -0.035470 -0.043788 -0.129728 0.076822 0.023845 2C 1px -0.060411 0.041224 -0.018874 0.000199 0.050681 -0.037290 2C 1py -0.004255 -0.011892 -0.042449 -0.111062 0.063276 -0.029871 2C 2pz -0.123758 -0.146542 0.049696 0.126522 -0.471450 0.439220 2C 2px -0.048598 -0.082179 0.191055 -0.014409 -0.184014 0.212682 2C 2py -0.052034 0.051222 0.175404 0.375998 -0.273624 0.560553 2C 3pz -0.096778 0.308625 0.151088 1.004293 -0.711202 -0.636537 2C 3px -0.075913 0.075158 0.126684 0.146609 0.001883 -0.009468 2C 3py -0.051631 0.181903 0.227654 0.495060 -0.294707 -0.336069 2C 1dz2 -0.067936 0.015248 -0.005806 -0.006208 0.029137 -0.046912 2C 1dxz 0.100283 -0.100936 -0.023588 -0.069066 -0.016965 0.074732 2C 1dyz -0.021475 -0.016292 -0.022922 -0.052089 0.037611 0.033671 2C 1dx2y2 0.002667 0.045088 -0.005683 0.076607 -0.030793 -0.068741 2C 1dxy 0.023677 -0.018450 0.008832 -0.006505 -0.022529 0.013768 2C 2dz2 0.146947 -0.153263 0.029505 -0.021531 -0.243985 0.231926 2C 2dxz -0.332412 0.266092 0.023875 0.174961 -0.026836 -0.152936 2C 2dyz 0.007103 0.116131 0.161131 0.362470 -0.289005 0.118672 2C 2dx2y2 0.040531 -0.119460 0.060723 -0.183983 0.109278 0.038370 2C 2dxy -0.065228 0.089236 0.049188 0.150246 -0.008966 -0.088213 2C 1f0 0.001172 0.020115 -0.001145 0.065887 -0.018346 -0.073699 2C 1f+1 -0.001267 0.017721 0.037226 0.096887 -0.024511 -0.059081 2C 1f-1 -0.018988 -0.006122 0.000378 -0.020107 0.015431 0.026795 2C 1f+2 -0.010835 -0.032623 -0.068348 -0.111956 0.025037 0.069589 2C 1f-2 0.026433 -0.032911 -0.016147 -0.037926 0.009379 0.016425 2C 1f+3 0.041411 -0.037338 -0.033257 -0.043266 0.013818 0.032907 2C 1f-3 -0.030883 -0.005899 -0.012271 -0.051207 0.014515 0.050755 3C 1s 0.002699 0.006287 0.003472 -0.004683 0.010516 -0.001751 3C 2s 0.007361 0.015467 0.005322 -0.002473 0.034201 0.003594 3C 3s -0.064553 -0.125172 -0.319432 0.025453 -0.605834 -0.049808 3C 4s 0.459165 0.924959 2.796064 -1.306720 3.016703 -0.491319 3C 5s 0.367137 0.281606 1.809719 -1.802098 1.450641 -0.420533 3C 1pz -0.012675 -0.056596 -0.092222 0.015648 -0.102151 0.057725 3C 1px 0.035780 0.031460 -0.100285 0.031536 -0.064664 -0.002081 3C 1py 0.022702 0.057227 0.127709 -0.108639 0.153543 -0.011502 3C 2pz 0.068467 0.088189 0.579084 0.105647 0.677678 -0.217140 3C 2px 0.107189 0.133389 1.082254 -0.287115 0.847816 0.046950 3C 2py 0.025548 -0.119641 -0.822011 0.476494 -1.235005 -0.199628 3C 3pz 0.202085 0.262306 0.431712 -0.570395 0.676426 -0.121388 3C 3px 0.010761 0.169812 0.344359 -0.105265 0.174113 0.014582 3C 3py -0.228798 -0.382872 -0.622646 0.430015 -0.794159 0.142086 3C 1dz2 0.002095 -0.002313 -0.012915 0.023918 0.002842 -0.020992 3C 1dxz -0.084813 -0.104272 -0.066711 0.045707 -0.052959 0.022943 3C 1dyz -0.028325 -0.047736 0.015792 0.026527 -0.036066 0.022396 3C 1dx2y2 -0.018723 0.001412 0.038474 -0.042360 0.019754 -0.017155 3C 1dxy 0.044828 0.110611 0.069295 -0.099995 0.093799 -0.032791 3C 2dz2 0.002815 -0.036728 -0.151896 0.124214 -0.172506 -0.029119 3C 2dxz 0.340896 0.374614 0.409144 -0.171056 0.450113 -0.127281 3C 2dyz 0.084567 0.032434 -0.601401 0.084040 -0.385840 -0.018942 3C 2dx2y2 0.076653 0.002324 -0.200897 0.199811 -0.282230 -0.066614 3C 2dxy -0.177391 -0.368338 -0.520950 0.373869 -0.669140 0.129479 3C 1f0 -0.001327 0.051982 0.052405 -0.080201 0.053606 -0.030825 3C 1f+1 0.001255 -0.004490 0.011336 -0.017230 0.019890 0.002023 3C 1f-1 0.025069 0.023888 0.028098 -0.015116 -0.002557 0.019946 3C 1f+2 -0.009427 -0.016657 -0.042405 0.038230 -0.031708 0.014249 3C 1f-2 -0.008580 -0.017888 -0.092448 0.054937 -0.037157 0.055288 3C 1f+3 -0.004265 0.000175 0.014538 0.014901 0.029351 0.007681 3C 1f-3 -0.048943 -0.050148 -0.071509 0.028837 -0.034009 0.009130 4C 1s 0.012803 -0.003968 -0.003785 -0.009004 0.009813 -0.000027 4C 2s 0.043363 -0.007549 -0.012191 -0.027581 0.030844 -0.001916 4C 3s -0.174077 -0.139525 0.713273 0.402453 -0.336205 0.162233 4C 4s -0.653758 1.363205 -3.957233 -1.181884 0.653230 -0.968845 4C 5s -0.876980 0.333590 -1.909478 -2.791523 -0.255252 0.826936 4C 1pz 0.020959 0.048202 0.049845 0.144501 -0.085200 -0.146850 4C 1px -0.119092 -0.024271 -0.007973 0.008114 -0.019667 0.044655 4C 1py -0.043436 0.060360 0.057734 0.066633 -0.008097 -0.020026 4C 2pz -0.437005 0.313215 -0.641720 0.291016 -0.579284 0.467088 4C 2px -0.007709 0.049112 -0.114956 -0.126718 0.733225 -0.220162 4C 2py -0.190998 0.115781 -0.465896 0.017285 -0.225833 0.075596 4C 3pz -0.823981 0.644793 -0.172128 1.565021 -1.845481 -1.274655 4C 3px -0.169557 0.106837 -0.017130 0.363246 -0.233783 -0.285212 4C 3py -0.568164 0.431881 0.071476 0.871315 -1.134641 -0.666968 4C 1dz2 -0.027428 0.003382 0.025711 -0.016617 0.039544 0.038080 4C 1dxz 0.007742 -0.026917 0.007415 -0.012216 0.000911 0.021538 4C 1dyz -0.007157 -0.048186 -0.011405 -0.027170 0.027477 -0.028098 4C 1dx2y2 0.013270 0.040664 0.019403 0.002847 0.005144 0.041445 4C 1dxy 0.033643 -0.002339 0.000408 -0.012442 0.005062 0.001637 4C 2dz2 0.210104 -0.213090 0.050542 -0.139715 -0.023531 0.055911 4C 2dxz -0.240334 0.095284 0.246813 0.023785 0.487813 -0.174058 4C 2dyz -0.041578 0.141414 -0.143456 -0.017802 0.157596 -0.138040 4C 2dx2y2 -0.204027 0.144070 -0.446737 -0.005685 -0.080130 -0.093502 4C 2dxy -0.393624 0.233374 -0.303212 -0.210085 0.290606 -0.267648 4C 1f0 -0.015369 0.015453 0.021229 0.029417 -0.006914 -0.048514 4C 1f+1 0.041575 -0.024338 0.034794 0.003609 -0.012041 0.015039 4C 1f-1 0.014593 0.020839 0.050338 0.088154 -0.048064 -0.034119 4C 1f+2 0.014468 -0.013125 -0.053952 -0.035418 -0.033232 -0.020347 4C 1f-2 0.013525 -0.006982 0.021550 0.027157 -0.032045 -0.010329 4C 1f+3 0.022216 -0.017962 0.006784 0.007627 -0.018306 0.035946 4C 1f-3 0.054537 -0.014800 0.028677 -0.005191 -0.007182 0.014504 5C 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1s -0.001220 0.014418 0.008989 -0.011538 -0.020931 0.003215 6C 2s -0.000441 0.052261 0.025148 -0.037325 -0.069625 0.010487 6C 3s -0.081470 -1.081836 -0.789810 0.253878 0.830508 -0.094845 6C 4s 0.489693 4.790589 3.789580 -0.039077 -2.360053 0.180280 6C 5s -0.162304 1.451330 2.137107 -1.611639 0.122729 -0.028456 6C 1pz -0.014636 0.030112 0.023589 -0.063147 -0.027357 0.007298 6C 1px 0.012887 -0.104738 0.065053 -0.013319 0.089805 -0.023026 6C 1py 0.014555 0.040574 -0.107078 0.080385 0.047764 0.035904 6C 2pz 0.132347 0.158309 -0.090790 -0.846324 -0.613270 0.012879 6C 2px -0.692818 0.644528 0.059787 -0.328022 -1.485022 0.525690 6C 2py -0.008893 -0.570190 0.263618 0.930700 0.915764 -0.264679 6C 3pz -0.593427 0.237691 -0.032171 -1.364942 -1.404826 0.041841 6C 3px -0.317359 0.327913 0.324768 -0.744488 -1.224529 0.070816 6C 3py 0.645612 -0.193229 -0.259171 1.642737 2.076721 0.035662 6C 1dz2 -0.008318 -0.008085 -0.032640 -0.008109 0.032587 0.041768 6C 1dxz -0.008603 -0.018441 0.031850 -0.012844 -0.003652 0.024188 6C 1dyz 0.007489 0.013243 -0.026393 0.033213 0.006163 0.001009 6C 1dx2y2 0.003344 0.043041 -0.049505 -0.014567 0.002732 0.040920 6C 1dxy 0.033238 0.004373 -0.056674 0.016397 0.008282 0.010458 6C 2dz2 -0.114047 -0.057067 -0.089879 -0.373884 -0.538163 -0.187298 6C 2dxz 0.203474 -0.020368 -0.251685 -0.160919 0.068129 0.039266 6C 2dyz 0.187924 -0.717613 -0.456750 0.284534 0.665264 -0.077591 6C 2dx2y2 0.589942 -0.139818 0.205171 0.477557 0.636031 -0.270170 6C 2dxy -0.531505 0.030654 0.116688 0.192210 -0.136719 0.282256 6C 1f0 -0.010199 -0.012072 -0.026518 0.042754 0.017727 0.004887 6C 1f+1 0.032511 0.023722 0.007291 0.032913 0.018779 -0.002177 6C 1f-1 0.001826 -0.043901 -0.004701 0.035088 0.015382 -0.036865 6C 1f+2 0.049186 -0.038280 -0.074715 0.058867 0.070939 0.017992 6C 1f-2 0.016965 -0.056244 -0.079892 0.028918 0.044843 -0.032256 6C 1f+3 0.025843 0.021652 0.050680 -0.005711 -0.004465 -0.022187 6C 1f-3 0.024123 -0.021905 -0.030218 -0.002780 0.003307 -0.009966 7C 1s 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-0.004139 -0.001435 -0.005112 -0.004472 -0.002434 9C 2s 0.016013 -0.012841 0.000178 -0.006041 -0.021783 0.026194 9C 3s -0.233510 0.245081 0.064788 0.168602 0.341426 -0.369585 9C 4s 0.219351 -1.023148 -0.738742 -1.464637 -0.904187 -1.000478 9C 5s -0.187486 -1.079977 -1.048099 -3.841418 -0.640656 -4.908240 9C 1pz 0.070628 -0.096443 -0.055899 -0.145257 -0.066897 -0.101164 9C 1px 0.053361 0.017311 -0.036234 -0.015175 -0.053227 0.019565 9C 1py 0.066707 -0.048403 -0.061402 -0.137046 -0.041149 -0.039100 9C 2pz -0.562618 0.485317 0.101430 0.409762 0.638332 -0.355958 9C 2px -0.061366 0.028898 0.202289 0.090089 0.199068 -0.200916 9C 2py -0.465990 0.326960 0.310696 0.645615 0.265606 -0.311876 9C 3pz 0.080651 0.224903 0.330249 0.971294 0.414136 1.294848 9C 3px 0.004009 0.262360 0.107637 0.176729 -0.020102 0.038498 9C 3py 0.134915 0.200156 0.298553 0.482563 0.172283 0.684287 9C 1dz2 -0.027315 -0.045519 0.028747 0.020651 0.020184 -0.034004 9C 1dxz 0.087326 0.034571 0.014971 0.050344 -0.043727 0.103502 9C 1dyz 0.011164 -0.013691 0.034822 0.042260 0.016028 0.065617 9C 1dx2y2 0.005817 -0.012109 -0.009165 -0.054012 -0.012408 -0.115542 9C 1dxy 0.013169 0.021012 -0.013347 0.001595 -0.019641 0.012033 9C 2dz2 0.243695 -0.025523 -0.089094 -0.098085 -0.301582 0.248124 9C 2dxz -0.171231 -0.127491 0.015359 -0.153384 0.022273 -0.222662 9C 2dyz 0.216131 -0.192857 -0.266022 -0.462138 -0.243295 -0.102069 9C 2dx2y2 -0.098030 0.049561 0.013237 0.189636 0.101414 0.174629 9C 2dxy -0.023243 -0.104729 -0.039174 -0.126289 0.011771 -0.156807 9C 1f0 0.010346 0.023562 -0.006206 0.037739 0.006826 0.114657 9C 1f+1 0.017442 0.020185 0.031527 0.078573 -0.005365 0.110923 9C 1f-1 0.007323 0.012242 -0.006517 -0.012129 -0.009197 -0.040383 9C 1f+2 -0.038337 -0.020247 -0.060369 -0.087875 0.023236 -0.143412 9C 1f-2 -0.016805 -0.013298 -0.017131 -0.036266 0.006767 -0.035870 9C 1f+3 -0.037741 -0.022448 -0.027080 -0.037578 0.006342 -0.049878 9C 1f-3 -0.010374 0.013632 -0.015737 -0.031573 0.009185 -0.087059 10H 1s 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-0.465236 0.198671 6C 3pz 0.224458 0.736046 -0.796728 0.137607 -0.324935 -0.064322 6C 3px 0.362429 0.334901 -0.276834 -0.056076 0.280129 -0.592504 6C 3py -0.273304 -0.893356 1.041371 0.030885 0.482430 0.218282 6C 1dz2 0.005637 0.041162 -0.008298 0.017619 0.032594 0.019917 6C 1dxz -0.014581 -0.021181 -0.011521 -0.001207 0.028476 -0.002248 6C 1dyz 0.012465 -0.002311 0.006347 -0.026433 -0.014747 0.008007 6C 1dx2y2 0.035367 0.004144 0.014817 -0.007452 0.029464 -0.029019 6C 1dxy 0.022576 0.029260 0.037622 -0.039280 -0.048699 0.023299 6C 2dz2 0.127319 -0.028003 0.354153 -0.423207 -0.020264 0.064159 6C 2dxz 0.157288 0.108153 0.237519 0.241053 -0.017045 -0.076590 6C 2dyz -0.411781 0.020536 -0.449834 0.100725 0.286514 -0.037422 6C 2dx2y2 -0.254800 -0.509277 -0.604252 0.102701 0.120594 -0.074007 6C 2dxy -0.274245 0.257756 -0.216076 -0.047467 -0.218385 0.178048 6C 1f0 0.007201 -0.014348 0.021170 0.011336 0.014423 0.006612 6C 1f+1 0.012883 0.026298 -0.012308 0.022875 -0.001037 0.021207 6C 1f-1 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-------- -------- -------- -------- 0Cr 1s -0.012062 -0.005673 -0.006279 0.005269 -0.005051 0.002631 0Cr 2s -0.019299 -0.009317 -0.000721 0.001841 -0.009169 0.005078 0Cr 3s -0.207967 -0.098473 -0.092440 0.079511 -0.089539 0.047095 0Cr 4s 0.420803 0.179698 0.081672 -0.101247 0.135560 -0.081969 0Cr 5s -2.114279 -0.378524 0.075511 0.380637 0.607181 -0.084021 0Cr 6s 0.185781 -0.101291 -0.185433 -0.224524 -0.128636 0.061126 0Cr 1pz -0.006111 -0.010825 -0.021145 -0.032386 -0.005024 0.000920 0Cr 1px 0.012464 0.017658 -0.004599 -0.015293 0.014808 -0.005583 0Cr 1py 0.023707 -0.027815 0.012939 -0.034340 0.022066 -0.022916 0Cr 2pz 0.026658 0.046201 0.089636 0.136613 0.022431 -0.007886 0Cr 2px -0.055929 -0.076536 0.018258 0.062222 -0.071064 0.026772 0Cr 2py -0.098391 0.114083 -0.053285 0.141461 -0.093195 0.098998 0Cr 3pz -0.060562 -0.099877 -0.185537 -0.245737 -0.059847 0.071756 0Cr 3px 0.131908 0.183629 -0.024921 -0.104871 0.250702 -0.094195 0Cr 3py 0.151780 -0.191165 0.087136 -0.224568 0.192241 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-0.000111 -0.001560 2C 2s 0.021996 -0.009362 -0.025049 -0.010176 0.011465 -0.011655 2C 3s -0.552740 0.087163 0.468608 0.253975 -0.167401 0.158583 2C 4s 0.992078 0.691487 0.042245 0.283087 -0.259944 -0.090605 2C 5s -1.317446 0.747665 3.312466 3.289707 -1.777807 1.107435 2C 1pz -0.014892 0.001425 -0.047931 -0.070896 -0.018560 -0.001418 2C 1px -0.010030 0.005888 0.038510 -0.026433 -0.030413 0.003236 2C 1py -0.041956 0.001290 0.009298 -0.012353 0.008295 0.013030 2C 2pz 1.106620 0.222254 -0.358467 -0.267541 0.172359 -0.078423 2C 2px 0.349222 -0.239134 -0.457289 -0.092701 0.255778 -0.119288 2C 2py 1.060460 -0.093731 -0.708779 -0.535261 0.048977 -0.136256 2C 3pz -0.030766 0.272430 0.558146 0.739340 -0.600678 0.131196 2C 3px -0.052322 -0.150014 -0.089105 -0.175665 0.379699 -0.102575 2C 3py -0.182138 0.058747 0.295514 0.384888 0.031650 0.056496 2C 1dz2 -0.002354 0.000774 0.025000 0.042874 0.006749 0.018447 2C 1dxz 0.039883 0.014665 -0.047865 -0.017245 0.031946 -0.036548 2C 1dyz 0.000971 0.007063 0.028658 -0.016233 -0.014953 -0.006014 2C 1dx2y2 0.027799 -0.011193 -0.004483 0.057233 -0.000541 0.016349 2C 1dxy -0.012666 0.020723 0.010502 0.014532 -0.021229 -0.021785 2C 2dz2 0.296523 0.053906 -0.172663 -0.236060 0.005260 -0.167230 2C 2dxz 0.078928 -0.116577 -0.091377 0.071955 0.132128 0.132826 2C 2dyz 0.537609 0.000652 -0.335525 -0.159497 0.046103 -0.060106 2C 2dx2y2 -0.373032 0.036010 0.246701 -0.049655 -0.058011 -0.067193 2C 2dxy 0.097118 -0.079708 -0.034536 -0.002396 0.099327 0.051018 2C 1f0 -0.003519 -0.005262 -0.004865 0.062783 0.023640 0.030953 2C 1f+1 -0.009552 -0.013723 0.008985 0.040223 -0.025237 0.002828 2C 1f-1 0.058658 0.009644 -0.036066 -0.030217 0.001478 0.009440 2C 1f+2 0.090126 -0.032209 -0.104179 -0.079204 0.044879 -0.026234 2C 1f-2 0.013463 0.022591 0.002638 -0.009214 -0.025346 -0.016357 2C 1f+3 0.031488 0.016110 -0.009966 -0.011855 0.011423 -0.010912 2C 1f-3 0.062821 -0.030580 -0.075386 -0.072439 0.035158 -0.021976 3C 1s -0.005368 -0.000687 0.004684 0.000171 -0.001003 0.002016 3C 2s -0.009483 0.016070 -0.019158 0.008142 -0.016637 0.005118 3C 3s -0.047281 -0.217124 0.420331 -0.168292 0.191665 -0.019498 3C 4s 0.417671 -0.274528 0.103623 0.216599 0.506580 0.080527 3C 5s -0.485729 -3.319662 5.611631 -1.110709 1.272059 0.078610 3C 1pz 0.026972 0.010198 -0.114815 -0.014920 0.035048 0.031049 3C 1px -0.001680 -0.025435 -0.032169 -0.009296 -0.031854 0.011067 3C 1py -0.060689 -0.068715 0.053020 0.001815 0.000095 0.053598 3C 2pz 0.398420 0.079995 -0.082919 0.215047 -0.207806 -0.273593 3C 2px 0.507077 0.621427 -0.603998 0.267996 0.155875 -0.111023 3C 2py -0.387958 0.037499 0.799297 -0.219374 0.045416 -0.220332 3C 3pz 0.022258 -0.513358 0.674818 -0.284957 0.327648 0.194761 3C 3px -0.280404 0.042790 0.053287 0.276570 -0.083916 -0.171873 3C 3py -0.069247 0.414494 -0.961567 0.321373 -0.277377 -0.074044 3C 1dz2 0.001125 0.012828 -0.026249 0.043756 -0.013003 -0.030241 3C 1dxz -0.015550 0.023796 -0.022268 0.036449 0.010158 0.001788 3C 1dyz 0.007796 0.037458 -0.037188 -0.006882 -0.010188 -0.005356 3C 1dx2y2 0.027497 0.039936 -0.003161 0.017015 0.048520 -0.003688 3C 1dxy 0.011378 -0.003690 -0.011116 0.047715 -0.002649 -0.035360 3C 2dz2 0.033964 0.036742 0.101146 -0.100282 -0.088362 -0.048817 3C 2dxz 0.260494 0.002032 -0.113328 -0.005157 -0.003980 -0.184455 3C 2dyz -0.089132 -0.114546 0.134089 0.066701 0.097007 -0.148054 3C 2dx2y2 -0.162594 -0.107697 0.258813 -0.074341 -0.094164 -0.076244 3C 2dxy -0.233196 -0.070929 0.308629 -0.321016 -0.068253 0.140380 3C 1f0 -0.020750 0.017511 0.036539 0.039121 0.020039 -0.022610 3C 1f+1 0.006148 0.023951 -0.057944 0.024402 -0.007617 0.005997 3C 1f-1 -0.030258 -0.026619 0.064916 -0.055450 -0.007903 0.039366 3C 1f+2 -0.003754 0.041029 -0.045001 -0.013389 -0.027926 0.038134 3C 1f-2 0.017050 0.066821 -0.132025 0.032305 -0.067753 -0.015847 3C 1f+3 0.030936 0.059135 -0.066706 0.017705 -0.027536 0.000902 3C 1f-3 -0.005359 0.012824 -0.010506 0.008334 -0.003152 0.034713 4C 1s -0.022072 -0.003264 0.015967 0.011185 -0.000541 0.008913 4C 2s -0.073487 -0.013010 0.050015 0.037441 -0.001222 0.030846 4C 3s 0.805047 0.102355 -0.408654 -0.502216 0.169756 -0.397289 4C 4s -2.144106 -0.124909 0.686939 1.458691 -1.166695 1.103528 4C 5s 1.515466 0.104411 -1.745878 -0.817073 0.463147 -0.725295 4C 1pz -0.109428 0.032790 0.154746 0.042147 0.081356 -0.032518 4C 1px -0.029017 0.005861 -0.039838 0.025806 -0.410939 -0.007044 4C 1py -0.053195 0.036271 0.085243 0.024215 -0.127982 -0.056866 4C 2pz 1.039959 0.111980 -1.227657 -0.063221 -0.226437 0.211408 4C 2px 0.853649 -0.373448 0.398497 -0.492259 0.752061 -0.346980 4C 2py 0.822342 -0.144631 -0.497909 -0.235300 0.216741 0.052743 4C 3pz -0.271964 0.459344 0.994911 1.957857 -0.464533 0.183801 4C 3px 0.587119 -0.387708 0.281234 -0.012538 -0.786808 -0.333223 4C 3py 0.114472 0.184663 0.719102 0.956727 -0.665149 -0.169227 4C 1dz2 -0.003829 0.039169 0.073533 0.005791 -0.068815 -0.006735 4C 1dxz -0.008694 0.023712 0.037003 -0.002539 0.030012 0.007470 4C 1dyz -0.034130 0.034493 0.072925 0.056824 -0.021070 0.015563 4C 1dx2y2 -0.003518 -0.034666 -0.009283 -0.027200 0.009163 0.013589 4C 1dxy -0.017745 0.021691 0.025369 0.021003 0.039525 0.024990 4C 2dz2 -0.663640 -0.129586 -0.008268 0.153810 0.034804 -0.044030 4C 2dxz 0.015638 -0.459320 0.025282 -0.178349 0.504617 -0.071975 4C 2dyz -0.352453 -0.288137 -0.089124 0.158214 0.069982 0.081483 4C 2dx2y2 0.389257 0.292598 0.014295 0.177256 -0.248231 0.104595 4C 2dxy -0.065382 -0.078509 0.240822 0.126364 0.132579 0.074800 4C 1f0 0.009867 -0.024109 0.011412 0.034387 0.029113 0.023357 4C 1f+1 0.011047 -0.017618 0.007558 0.006038 0.013210 -0.000016 4C 1f-1 -0.009068 -0.002033 0.016512 0.019485 0.019142 -0.001158 4C 1f+2 0.000450 0.002107 -0.024671 0.034295 0.041585 0.007496 4C 1f-2 0.012150 -0.005508 -0.023335 0.011399 -0.028106 -0.023221 4C 1f+3 -0.004080 0.002853 0.003958 -0.008900 0.018290 -0.006011 4C 1f-3 -0.017601 0.012933 0.000571 -0.015397 0.031200 0.001891 5C 1s -0.004819 -0.002701 0.008979 0.005596 0.003045 -0.009744 5C 2s -0.014412 -0.006111 0.027780 0.018594 0.010448 -0.033950 5C 3s 0.131832 0.034864 -0.190815 0.022419 -0.105548 0.411877 5C 4s -0.499284 0.004520 0.477922 -1.235895 0.072525 -0.969449 5C 5s 0.525746 1.238882 -2.610368 0.061169 -0.474508 0.547575 5C 1pz -0.065645 -0.016373 0.117804 -0.049393 -0.022647 -0.008868 5C 1px 0.018244 -0.045925 0.198648 -0.189346 0.066670 0.179284 5C 1py 0.112183 0.100354 -0.151571 0.063075 0.002870 -0.114047 5C 2pz 0.335795 0.042349 -0.620435 0.126272 0.242417 -0.406512 5C 2px 0.436771 0.660736 -1.123471 0.437311 -0.653394 0.560655 5C 2py -0.620686 -0.388778 0.810300 -0.107905 -0.087359 0.646211 5C 3pz -0.218167 -0.787484 1.615521 -0.186187 0.487983 -0.121410 5C 3px 0.051704 -0.318549 0.865208 -0.583787 -0.184498 1.114131 5C 3py 0.351611 1.195149 -2.053403 0.454060 -0.700237 -0.163841 5C 1dz2 -0.015191 -0.003735 0.021808 -0.043443 -0.004763 0.054763 5C 1dxz -0.010908 -0.064544 0.048309 -0.027020 -0.014757 -0.003227 5C 1dyz 0.006243 0.054223 -0.076704 0.014727 -0.036148 -0.023894 5C 1dx2y2 0.003869 0.020205 -0.031473 0.015971 -0.027020 -0.039421 5C 1dxy 0.028472 0.044866 -0.029677 -0.019302 -0.021672 0.009486 5C 2dz2 -0.179426 0.017217 0.474854 -0.159730 -0.178944 -0.209939 5C 2dxz -0.251412 0.290433 -0.330293 0.395667 -0.232814 0.096972 5C 2dyz 0.320452 0.004509 -0.246559 0.118400 -0.006032 0.203101 5C 2dx2y2 0.528597 -0.087219 -0.140194 0.003117 0.098063 -0.006257 5C 2dxy 0.045490 -0.334056 0.160099 -0.165550 0.321764 0.055282 5C 1f0 0.017465 0.009791 -0.007643 0.015463 -0.004808 -0.008828 5C 1f+1 -0.000153 0.016766 0.028371 0.039738 -0.015599 -0.037350 5C 1f-1 0.000183 -0.002189 -0.026225 -0.032856 0.002559 0.052219 5C 1f+2 0.014836 0.027567 -0.040056 0.013483 0.029213 -0.013621 5C 1f-2 -0.020629 -0.028678 -0.028002 -0.004921 -0.023988 -0.036737 5C 1f+3 -0.004161 -0.005180 -0.005208 0.000935 0.017500 0.012525 5C 1f-3 0.011959 0.039463 0.006631 -0.006162 0.013204 0.012993 6C 1s -0.021150 0.000346 -0.008071 -0.005126 -0.001142 0.009194 6C 2s -0.067792 -0.000926 -0.026113 -0.014414 -0.004560 0.030772 6C 3s 0.585032 -0.014266 0.090099 0.160186 0.097176 -0.380952 6C 4s -1.234176 0.339603 0.581874 -0.953438 -0.399484 1.186205 6C 5s 2.131198 -1.883306 1.570460 1.121782 0.804772 -0.497446 6C 1pz 0.129766 -0.051417 -0.026220 0.115188 0.049380 0.008534 6C 1px 0.078929 -0.258825 0.125942 0.071219 -0.038820 -0.166644 6C 1py -0.153049 0.127786 -0.018703 -0.178750 -0.036491 -0.013553 6C 2pz -0.860206 0.306602 0.026276 -0.635160 0.099491 0.135398 6C 2px -1.228065 0.567406 -0.738183 -0.000994 -0.967856 0.215872 6C 2py 1.254499 -0.523450 0.207136 0.789765 -0.009771 -0.118760 6C 3pz 0.937393 -1.261070 0.792286 0.985827 0.555982 -0.332727 6C 3px 0.033517 -1.385045 0.286328 0.786896 -0.652678 -0.338670 6C 3py -1.250870 1.904010 -0.983145 -1.308034 -0.635183 0.487280 6C 1dz2 0.010901 0.006314 0.023722 -0.046591 -0.003549 0.018443 6C 1dxz -0.035225 0.046881 0.001838 -0.039597 -0.028826 -0.030649 6C 1dyz 0.056573 -0.067913 0.042836 0.053161 0.020024 -0.031661 6C 1dx2y2 0.020000 -0.062869 0.025862 0.012304 -0.010054 -0.022819 6C 1dxy 0.056152 -0.012072 0.015450 0.032455 0.034327 0.016043 6C 2dz2 -0.269369 0.099237 0.022901 -0.159466 -0.166154 -0.094426 6C 2dxz -0.219002 -0.423460 -0.008955 0.054211 0.553759 0.137681 6C 2dyz 0.540272 -0.008823 0.069312 0.123481 0.023795 -0.241269 6C 2dx2y2 0.680078 0.268921 0.093678 0.104909 -0.133750 -0.199184 6C 2dxy -0.129109 0.372168 -0.255008 0.034119 -0.282697 -0.080153 6C 1f0 -0.009120 0.010434 0.007936 -0.014254 -0.019403 -0.001328 6C 1f+1 0.022054 0.017025 0.024143 0.010362 -0.000834 0.014983 6C 1f-1 -0.036722 0.004889 -0.036355 0.008442 0.003842 -0.013171 6C 1f+2 -0.022759 0.014655 0.000348 -0.043304 0.013484 -0.011023 6C 1f-2 0.008465 0.031678 -0.037323 -0.001571 0.026567 0.048221 6C 1f+3 0.006225 -0.002069 0.011833 0.007079 0.016127 -0.002714 6C 1f-3 -0.022283 -0.007546 0.008102 0.013080 -0.004432 -0.029336 7C 1s -0.009617 0.001615 -0.007729 -0.014487 -0.003410 -0.012659 7C 2s -0.031686 0.006592 -0.025547 -0.045206 -0.009807 -0.040684 7C 3s 0.196941 -0.071109 0.236493 0.460824 -0.058442 0.575844 7C 4s -0.077597 0.239141 -0.399879 -1.291048 0.727714 -2.111960 7C 5s 1.569653 0.308958 1.102820 2.156010 -0.521345 0.907820 7C 1pz 0.124400 0.053526 0.131371 0.085111 0.059148 0.028081 7C 1px 0.043112 -0.087785 -0.113154 0.091368 -0.268180 0.304666 7C 1py 0.099180 0.027438 0.021229 0.120496 -0.058720 0.098256 7C 2pz -1.258661 0.010358 -0.578545 -0.470202 -0.437049 -0.341036 7C 2px -0.420855 -0.353353 0.373715 -0.363205 0.860679 -0.660319 7C 2py -0.824575 -0.212392 -0.145122 -0.515126 0.089783 -0.363107 7C 3pz 0.074307 0.920297 1.680280 1.346854 -0.606146 1.060909 7C 3px -0.233372 -0.531924 0.310602 -0.025701 -0.290664 0.700732 7C 3py -0.004719 0.399140 0.939810 0.787789 -0.400454 0.824586 7C 1dz2 -0.012534 -0.032356 0.001907 -0.102640 0.005682 -0.045345 7C 1dxz -0.018264 -0.034994 -0.020325 -0.037465 -0.019904 0.026965 7C 1dyz -0.022412 -0.007216 -0.052524 -0.063111 0.019190 -0.050827 7C 1dx2y2 -0.000826 0.015241 0.016256 0.007783 -0.013116 0.023810 7C 1dxy -0.000775 -0.032445 -0.020553 -0.035887 -0.022454 0.022941 7C 2dz2 -0.530886 0.078062 0.016106 0.135414 0.004033 -0.260947 7C 2dxz -0.187080 0.319775 -0.092628 0.469693 -0.390047 0.340733 7C 2dyz -0.135517 0.225959 -0.010293 0.127560 -0.135691 -0.279283 7C 2dx2y2 0.505333 -0.111375 -0.119338 -0.284749 0.249036 -0.135166 7C 2dxy -0.122694 -0.077351 -0.214726 0.104930 0.053008 0.256518 7C 1f0 -0.009359 -0.042925 0.045552 -0.028894 -0.002678 0.012359 7C 1f+1 -0.007805 -0.028997 0.014462 -0.000137 0.011777 0.015227 7C 1f-1 0.015745 0.008782 0.034399 0.015469 0.001502 -0.000468 7C 1f+2 -0.017465 -0.010270 0.030823 -0.038799 0.001557 0.016461 7C 1f-2 -0.008244 -0.009100 -0.002383 -0.014591 -0.011823 0.039565 7C 1f+3 0.000079 0.007650 0.006601 0.022612 0.020496 -0.008598 7C 1f-3 0.010831 0.027590 -0.001992 0.009202 0.021729 -0.034966 8C 1s -0.006770 0.001279 -0.001560 -0.004838 0.004481 0.004513 8C 2s 0.010251 -0.026205 0.012579 0.006659 0.026722 0.002867 8C 3s -0.433570 0.403646 -0.187314 -0.249657 -0.283129 0.124419 8C 4s 0.747789 0.483661 -0.470505 0.097591 -0.077328 -0.059173 8C 5s -3.674734 5.143376 -2.786505 -3.197693 -1.895761 0.715454 8C 1pz -0.071435 0.040624 -0.032912 -0.062984 0.024601 0.010939 8C 1px 0.007932 0.024538 -0.042609 -0.026900 -0.023647 0.022694 8C 1py 0.091115 -0.059992 0.045323 0.067708 -0.052709 -0.034344 8C 2pz -0.625664 0.077702 -0.062538 -0.268847 -0.070718 0.411884 8C 2px -1.136474 0.376896 0.015583 -0.454771 -0.030008 0.010038 8C 2py 0.956185 -0.344674 0.174143 0.452472 0.241035 -0.353866 8C 3pz 0.360741 -0.934994 0.432922 0.378628 0.205442 -0.170468 8C 3px 0.353946 0.235756 0.102727 0.032790 -0.152675 -0.036170 8C 3py -0.287161 0.878580 -0.353923 -0.551674 -0.397393 0.172437 8C 1dz2 0.008671 -0.029699 -0.003736 0.037878 0.026949 -0.020335 8C 1dxz -0.022095 -0.021863 -0.024278 0.008209 0.012314 -0.002385 8C 1dyz 0.043920 -0.036039 0.029178 0.019162 -0.019735 -0.019154 8C 1dx2y2 0.018667 0.023669 -0.044984 0.016124 -0.005803 0.033726 8C 1dxy -0.012873 -0.006222 -0.041230 0.035320 0.046364 0.006425 8C 2dz2 0.023598 0.045661 0.066901 -0.026817 -0.040839 -0.047279 8C 2dxz 0.464786 -0.039611 0.115126 0.193302 -0.115716 -0.114638 8C 2dyz -0.338401 0.033176 -0.126177 -0.043996 -0.044774 0.146998 8C 2dx2y2 -0.302447 0.073513 0.038105 -0.176882 -0.061312 0.010802 8C 2dxy -0.326269 0.157134 0.146358 -0.311850 -0.163133 0.046116 8C 1f0 0.054398 -0.012654 0.059747 0.007571 -0.027428 -0.042802 8C 1f+1 -0.032461 0.037138 -0.002017 -0.037469 -0.038256 0.003183 8C 1f-1 0.046936 -0.048643 -0.006433 0.065301 0.011326 -0.024839 8C 1f+2 -0.027446 0.029781 -0.036588 -0.013813 -0.040425 -0.004813 8C 1f-2 -0.102289 0.133340 -0.082190 -0.076679 -0.048625 0.051306 8C 1f+3 -0.095537 0.062838 -0.035406 -0.048085 -0.031679 0.018493 8C 1f-3 0.014931 -0.001181 0.004207 0.008890 -0.021624 0.000563 9C 1s 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0.034670 -0.015547 0.051506 4C 1f-1 -0.029300 -0.027462 -0.009255 0.006576 0.006059 -0.008018 4C 1f+2 -0.011271 0.044220 0.089186 0.044625 -0.088121 0.099761 4C 1f-2 -0.007912 0.011802 0.018406 0.012808 -0.030378 -0.004735 4C 1f+3 -0.018631 -0.008774 -0.007046 0.011429 0.003417 -0.033922 4C 1f-3 -0.004999 -0.020346 -0.060814 -0.019516 0.054019 -0.017982 5C 1s -0.000220 0.018196 -0.005447 0.000684 -0.007617 0.013407 5C 2s 0.001774 0.056956 -0.018627 0.004391 -0.025287 0.042388 5C 3s -0.025353 -0.541797 0.266753 -0.139577 0.216689 -0.310114 5C 4s -0.445589 1.307915 -0.738699 0.476010 -0.412564 0.359255 5C 5s 0.591231 -0.967278 -0.120724 0.508577 0.143183 -0.991917 5C 1pz -0.105027 0.007916 0.053707 -0.091102 0.019475 -0.029545 5C 1px 0.004053 -0.047971 -0.068544 0.072563 0.042103 0.096441 5C 1py 0.127529 -0.006138 -0.012843 -0.003758 0.075646 0.066876 5C 2pz 0.443278 -0.248761 0.096356 0.247800 0.123553 -0.152444 5C 2px 0.145780 0.418913 0.079907 -0.246381 0.209064 0.148549 5C 2py 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2.42943 2.43977 2.46623 2.47339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.007137 0.006905 -0.005721 0.020437 -0.010028 -0.010698 0Cr 2s 0.009950 0.003408 -0.004064 0.012529 -0.007381 -0.007618 0Cr 3s 0.120958 0.106327 -0.090270 0.319030 -0.158796 -0.168752 0Cr 4s -0.202926 -0.109001 0.108977 -0.365783 0.186418 0.215294 0Cr 5s 0.445777 -0.325993 -0.010227 -0.050531 0.050071 -0.400590 0Cr 6s 0.031601 -0.118440 -0.049097 0.089829 0.019460 -0.038293 0Cr 1pz -0.003086 0.008200 -0.002757 -0.044144 0.013657 0.006187 0Cr 1px -0.003356 0.000826 0.009632 -0.021442 0.005412 0.012709 0Cr 1py -0.002169 -0.001202 -0.045148 0.005021 0.029442 0.008161 0Cr 2pz 0.017376 -0.040005 0.014021 0.194073 -0.059401 -0.025876 0Cr 2px 0.020048 -0.010397 -0.042532 0.095156 -0.023662 -0.056171 0Cr 2py 0.007434 0.002384 0.200089 -0.020195 -0.130879 -0.034823 0Cr 3pz -0.083553 0.145104 -0.056127 -0.472048 0.128654 0.049384 0Cr 3px -0.095583 0.088349 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0.030458 -0.016238 0.029732 0Cr 1f-3 0.034406 0.002105 0.047646 0.009206 0.009093 -0.018971 1Cr 1s 0.010519 -0.001771 -0.004833 0.017413 -0.012798 -0.005181 1Cr 2s 0.009840 -0.000315 -0.002446 0.005304 -0.005917 -0.002230 1Cr 3s 0.169730 -0.026280 -0.074602 0.262586 -0.196357 -0.079258 1Cr 4s -0.253021 0.017676 0.073524 -0.239544 0.216516 0.080336 1Cr 5s 0.674432 0.320262 0.265119 -0.637540 -0.180085 0.009373 1Cr 6s -0.016882 0.118948 -0.013648 -0.013594 -0.047885 0.014596 1Cr 1pz -0.008933 0.016210 0.001522 0.028098 0.007427 -0.006253 1Cr 1px -0.000583 0.008708 -0.005321 0.016249 -0.016039 -0.004890 1Cr 1py 0.017174 -0.012542 0.025019 0.000329 0.021757 -0.049328 1Cr 2pz 0.042045 -0.074534 -0.008717 -0.120490 -0.035833 0.026472 1Cr 2px 0.003128 -0.045176 0.022126 -0.070534 0.071061 0.022211 1Cr 2py -0.077738 0.052280 -0.110682 -0.003540 -0.094507 0.215314 1Cr 3pz -0.124823 0.225099 0.050002 0.275069 0.110283 -0.056289 1Cr 3px -0.017618 0.175906 -0.046732 0.180549 -0.165515 -0.060125 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0.004975 0.008771 -0.033361 -0.008060 -0.004975 0.014072 2C 1s -0.002546 -0.001728 -0.002625 -0.000256 -0.006185 -0.001485 2C 2s 0.003552 0.005559 0.007819 0.011318 -0.021244 -0.008825 2C 3s -0.077653 -0.152289 -0.171338 -0.056327 0.288108 0.157382 2C 4s -0.339950 0.190487 -0.273946 -1.005359 -0.665225 -0.200292 2C 5s -2.409699 -1.671117 -2.503348 -2.062630 0.383226 1.055554 2C 1pz 0.060279 0.031196 0.017651 0.023948 0.101765 0.050245 2C 1px 0.074275 0.104293 0.045593 0.061273 -0.008846 -0.018878 2C 1py 0.028869 0.029728 0.119578 0.099299 0.054129 0.012523 2C 2pz 0.004280 0.399463 0.433561 -0.257137 -0.130330 -0.296185 2C 2px -0.290121 -0.528807 0.044785 -0.190603 0.024917 -0.000414 2C 2py 0.189873 0.205095 -0.270742 -0.626075 -0.200466 -0.089785 2C 3pz -0.408270 -0.201326 -0.523525 -0.265077 0.304280 0.265686 2C 3px 0.136947 0.374802 -0.103655 0.126722 -0.331976 -0.060867 2C 3py -0.212962 -0.173364 0.168770 0.008367 -0.393249 0.089304 2C 1dz2 -0.045273 0.001823 0.100866 -0.025918 -0.110722 0.017575 2C 1dxz -0.068082 -0.118492 -0.002989 -0.020600 0.030857 -0.007160 2C 1dyz 0.005613 0.013696 -0.048665 -0.004672 0.002012 -0.012351 2C 1dx2y2 -0.030638 -0.035303 0.128355 0.033083 -0.006402 0.001933 2C 1dxy -0.018294 -0.056333 -0.000065 0.013798 0.023740 -0.005222 2C 2dz2 0.188082 0.181842 -0.256797 0.159689 0.428781 -0.241491 2C 2dxz 0.072543 0.242952 0.188004 0.005840 -0.129954 0.153921 2C 2dyz -0.022523 0.011120 0.231057 -0.170407 -0.224431 -0.014486 2C 2dx2y2 -0.091063 -0.067488 -0.375596 -0.084601 -0.091664 0.067380 2C 2dxy -0.010104 0.071481 -0.139864 -0.139013 -0.090507 -0.027170 2C 1f0 -0.018060 -0.016119 0.070820 -0.023219 -0.036162 -0.006210 2C 1f+1 -0.013150 -0.025881 0.015506 0.003065 -0.017199 -0.028678 2C 1f-1 0.019692 0.040666 0.015835 -0.035979 -0.005241 -0.001589 2C 1f+2 0.042679 0.039672 0.065595 0.042278 0.011293 -0.031437 2C 1f-2 -0.019352 -0.044428 -0.029104 -0.010367 0.030492 -0.014881 2C 1f+3 -0.030438 -0.065340 0.013649 -0.005786 0.025318 0.006398 2C 1f-3 0.044546 0.058814 0.072816 0.058349 -0.022458 -0.013274 3C 1s 0.001699 -0.001020 -0.001665 0.008419 0.004820 0.000627 3C 2s -0.000279 -0.011313 -0.017662 0.034588 0.000964 0.003608 3C 3s 0.122335 0.178644 0.195977 -0.309004 -0.123580 -0.031602 3C 4s -0.617251 -0.274033 -0.152484 -0.102487 1.935927 -0.215947 3C 5s 1.196250 1.733786 3.134059 -1.388101 2.300319 -0.230789 3C 1pz 0.035130 0.039779 0.057032 -0.074790 -0.062948 -0.028304 3C 1px -0.033619 -0.085793 -0.080149 0.064340 -0.091608 0.017394 3C 1py 0.044083 0.013685 0.075007 0.079206 0.105780 0.015345 3C 2pz -0.779245 -0.614728 -0.603830 0.013336 0.299966 0.152581 3C 2px -0.026234 0.343894 -0.023271 -0.454624 0.527721 -0.145740 3C 2py 0.339102 0.369465 0.071120 -0.149144 -0.595403 -0.139532 3C 3pz 0.066221 0.248796 0.449769 -0.040024 0.055005 -0.107657 3C 3px 0.155591 -0.021597 -0.052589 0.397814 0.326622 -0.194702 3C 3py 0.018769 -0.097837 -0.081928 0.093274 -0.304818 0.004408 3C 1dz2 -0.064338 -0.048409 -0.052423 -0.045461 0.043573 -0.000769 3C 1dxz -0.019455 0.021893 -0.008689 -0.059191 -0.004973 0.009210 3C 1dyz 0.025256 0.035457 0.021703 -0.012359 -0.078354 0.009261 3C 1dx2y2 -0.060629 -0.024995 -0.082738 -0.033589 -0.041211 0.051553 3C 1dxy -0.048642 -0.065548 -0.094845 0.010715 0.025351 -0.017816 3C 2dz2 0.005709 -0.015117 -0.011965 0.209470 -0.404855 0.026836 3C 2dxz -0.076425 -0.098814 -0.021955 0.078852 0.373227 -0.121549 3C 2dyz 0.133929 0.018542 0.024901 -0.112192 0.185193 -0.155518 3C 2dx2y2 0.318819 0.242330 0.388276 -0.006310 0.186852 -0.221071 3C 2dxy 0.138980 0.117655 0.207866 0.088612 -0.309571 0.157103 3C 1f0 -0.023418 -0.027613 -0.091181 0.003538 0.048786 0.007123 3C 1f+1 -0.007105 -0.010276 -0.036412 0.020351 -0.030623 0.003320 3C 1f-1 0.040622 0.035888 0.038203 0.046822 -0.017855 -0.012861 3C 1f+2 -0.003145 0.002855 -0.025234 0.040420 -0.108050 0.031397 3C 1f-2 -0.031686 -0.053722 -0.063963 0.032436 -0.057429 0.004369 3C 1f+3 -0.058107 -0.048155 -0.111572 0.020796 -0.023938 0.022503 3C 1f-3 -0.009292 0.010498 -0.015897 -0.039529 -0.047701 0.041273 4C 1s -0.002543 -0.009420 -0.000729 -0.010844 -0.016654 -0.003775 4C 2s -0.005334 -0.029669 0.001575 -0.030956 -0.051298 -0.011014 4C 3s 0.025348 0.209793 -0.184324 0.142025 0.168106 -0.170911 4C 4s -0.175763 -0.291362 0.531860 0.180848 1.392477 1.486868 4C 5s 0.969109 0.996146 0.739750 1.523836 1.519623 0.667309 4C 1pz -0.066813 -0.009819 -0.155417 0.043046 0.162481 0.040637 4C 1px -0.050170 -0.121168 0.061179 0.122043 0.006931 -0.077468 4C 1py -0.026913 -0.043979 -0.110494 0.036668 0.095933 0.006082 4C 2pz 0.261129 0.537807 0.775502 -0.373388 -0.100865 0.039827 4C 2px -0.184376 -0.436153 -0.494766 -0.367918 -0.024371 0.151358 4C 2py 0.039897 0.170304 0.255781 -0.184805 0.012110 0.041326 4C 3pz -0.954447 -0.337586 -0.606670 -0.314814 0.033806 1.020235 4C 3px 0.000979 -0.556807 0.253545 0.324779 -0.058639 -0.004401 4C 3py -0.621185 -0.110715 -0.724884 -0.135732 0.271772 0.665372 4C 1dz2 -0.044491 -0.040070 -0.002257 -0.019664 -0.060711 0.024872 4C 1dxz -0.014402 0.032508 -0.030565 -0.028982 0.027664 0.040622 4C 1dyz -0.040407 -0.014272 -0.044245 -0.083482 -0.039597 -0.034696 4C 1dx2y2 0.006310 0.000491 0.028019 -0.000158 -0.045571 0.016328 4C 1dxy -0.003323 -0.012851 -0.010126 -0.032626 -0.041493 0.001566 4C 2dz2 0.114720 0.046001 0.110658 0.528951 -0.088911 -0.251737 4C 2dxz -0.235381 -0.546682 -0.300891 -0.105409 -0.281324 -0.046047 4C 2dyz 0.041655 -0.194530 -0.005738 0.238625 -0.142134 0.045337 4C 2dx2y2 -0.072946 0.104819 0.280698 -0.131657 0.439650 0.199882 4C 2dxy -0.139175 -0.083797 -0.100419 -0.087619 0.071186 0.361408 4C 1f0 -0.016853 0.007764 0.093425 0.015935 -0.054151 -0.021708 4C 1f+1 -0.037528 -0.064300 0.036060 -0.014267 -0.051606 -0.028722 4C 1f-1 0.006448 0.001729 -0.021593 0.021200 0.039131 -0.028103 4C 1f+2 -0.024265 -0.020150 0.079927 0.026691 0.027379 0.029129 4C 1f-2 -0.020580 -0.050968 -0.015309 0.003882 0.030142 -0.007412 4C 1f+3 -0.006195 0.001624 -0.014837 -0.004308 0.029535 0.009182 4C 1f-3 0.024464 0.013392 -0.056260 -0.032664 -0.018715 -0.034950 5C 1s 0.012868 -0.002097 0.001893 0.003199 0.022926 0.002056 5C 2s 0.041899 -0.008700 0.002530 0.011356 0.067633 0.007800 5C 3s -0.356061 -0.022875 0.051705 0.131023 -0.364856 0.123467 5C 4s 0.655747 0.739624 0.138692 -1.428985 -0.755728 -0.884839 5C 5s -0.864405 -0.750126 -1.069837 0.082104 -2.740951 -0.753094 5C 1pz -0.001608 0.064788 0.096317 -0.028010 -0.159606 0.019655 5C 1px 0.024997 0.081866 -0.042636 0.042253 0.008028 0.047271 5C 1py -0.022448 -0.077663 -0.174191 0.034471 0.177455 -0.034231 5C 2pz -0.504524 -0.499880 -0.547762 -0.135284 0.678750 -0.183028 5C 2px 0.042773 0.452502 0.056294 -0.390733 -0.042847 -0.197024 5C 2py 0.593046 0.409265 0.744263 0.126305 -0.729923 0.340168 5C 3pz 0.353939 0.244839 0.392487 -0.210230 0.643881 -0.559939 5C 3px -0.049482 0.113359 -0.001257 0.094648 -0.180518 -0.057935 5C 3py -0.304147 -0.539574 -1.111457 0.173003 -0.633045 0.870741 5C 1dz2 -0.013330 0.003723 -0.032652 0.008520 -0.005731 -0.020144 5C 1dxz -0.019432 0.021011 0.057353 -0.019710 0.022827 -0.028017 5C 1dyz -0.026139 -0.006357 -0.033895 -0.013425 -0.148959 -0.005199 5C 1dx2y2 0.001821 -0.041625 -0.022407 0.028915 0.017032 0.007440 5C 1dxy 0.006660 0.004402 -0.036864 0.039399 -0.044025 0.006376 5C 2dz2 0.004215 -0.152160 -0.005067 0.402559 -0.192927 0.179569 5C 2dxz 0.365146 0.236976 -0.038951 0.106757 -0.021014 0.004501 5C 2dyz -0.097361 0.121798 0.231051 -0.327921 0.396733 0.012542 5C 2dx2y2 -0.328626 0.128053 0.026983 -0.755985 0.235781 -0.269750 5C 2dxy -0.595661 -0.513091 -0.421673 -0.080028 -0.134976 0.265280 5C 1f0 -0.004333 -0.013070 -0.018748 -0.007221 0.069891 -0.016105 5C 1f+1 -0.024356 -0.029017 -0.040039 0.002721 0.044417 0.035432 5C 1f-1 0.062257 0.039925 0.053041 0.012460 0.034494 -0.018465 5C 1f+2 -0.006192 -0.001311 -0.001828 -0.042850 0.009828 -0.012290 5C 1f-2 -0.008933 0.002674 0.013767 -0.015909 -0.004537 -0.036184 5C 1f+3 0.045331 0.009384 0.061179 0.036500 0.002104 0.032017 5C 1f-3 -0.025271 0.029074 -0.020673 -0.061051 -0.031993 -0.017851 6C 1s -0.007820 -0.000014 0.011561 -0.005422 0.002232 0.021513 6C 2s -0.024467 0.003403 0.033145 -0.015353 0.006786 0.064077 6C 3s 0.179515 0.094807 -0.190481 0.351654 0.104547 -0.312916 6C 4s -0.273151 -1.113798 -0.005830 -1.500349 -0.546784 -1.013733 6C 5s 0.571669 1.117759 -1.534174 0.423359 -0.834974 -2.313248 6C 1pz -0.019614 0.085810 0.002606 -0.042366 -0.039762 0.170924 6C 1px 0.084157 0.037279 0.089477 -0.076666 -0.035099 0.007878 6C 1py 0.029325 -0.119573 0.047860 0.045729 0.067757 -0.200369 6C 2pz -0.060948 -0.554727 0.063606 0.464309 0.287412 -0.785487 6C 2px 0.048013 0.504139 0.073532 0.328813 0.017661 0.120858 6C 2py 0.065459 0.528660 -0.187359 -0.464137 -0.396592 0.789937 6C 3pz 0.330266 0.426181 -0.605607 0.443090 0.338577 -0.370057 6C 3px 0.314270 0.011188 0.115271 -0.187760 0.035322 0.313780 6C 3py -0.427986 -0.878330 1.287642 -0.412235 -0.346395 0.086921 6C 1dz2 -0.011106 0.011916 -0.027144 0.032111 -0.048866 -0.014998 6C 1dxz 0.022416 -0.039440 0.055605 -0.013555 -0.014733 -0.002495 6C 1dyz 0.042022 0.018487 -0.071259 0.018606 -0.018442 -0.131293 6C 1dx2y2 -0.000433 0.050950 0.002946 0.031128 -0.021845 0.014927 6C 1dxy -0.003778 0.019206 -0.043202 0.049456 -0.008964 -0.035400 6C 2dz2 -0.094011 0.226371 -0.054339 0.412726 0.109728 -0.087593 6C 2dxz -0.190066 -0.217630 -0.115164 0.065743 0.061340 -0.045360 6C 2dyz 0.106550 -0.208112 0.214071 -0.294867 0.168635 0.248612 6C 2dx2y2 0.017431 -0.217812 0.030259 -0.763596 0.009318 0.017759 6C 2dxy 0.038626 0.623480 -0.410635 -0.013918 0.069394 0.055619 6C 1f0 0.025184 -0.012154 -0.010670 0.027473 0.010673 -0.070924 6C 1f+1 0.042729 -0.042070 0.027931 -0.004802 -0.011711 -0.047770 6C 1f-1 -0.046056 0.054542 -0.058370 -0.004682 0.001133 -0.015231 6C 1f+2 0.026517 0.001067 0.006408 0.048003 -0.005333 0.008156 6C 1f-2 -0.038335 0.017749 -0.023645 0.025415 0.034997 -0.002316 6C 1f+3 -0.026961 0.017231 -0.049191 -0.038392 -0.040687 0.010674 6C 1f-3 0.009311 0.023095 0.041442 0.034312 0.014919 0.057881 7C 1s -0.003822 0.008142 -0.005866 -0.018064 0.004103 -0.012721 7C 2s -0.013767 0.025152 -0.016116 -0.053552 0.014308 -0.039440 7C 3s 0.189429 -0.148708 -0.011740 0.351546 -0.391326 0.050894 7C 4s -0.490440 0.180927 0.521953 -0.155740 1.522373 1.644888 7C 5s -0.182270 -0.804923 0.810870 2.046406 0.303865 1.162580 7C 1pz -0.001080 -0.044486 0.059163 -0.090933 0.084737 -0.179259 7C 1px -0.043641 -0.125136 -0.113158 -0.091800 0.080365 0.044792 7C 1py -0.066980 -0.064977 0.029813 -0.048283 0.072910 -0.090549 7C 2pz -0.124178 0.752440 -0.418113 0.451486 -0.550995 0.319652 7C 2px -0.087386 -0.465236 0.335568 0.397766 -0.054764 -0.206046 7C 2py -0.053624 0.238006 -0.118996 0.203524 -0.248985 0.015871 7C 3pz 0.083172 -0.327043 0.729728 0.635731 -0.923600 -0.723127 7C 3px 0.098631 -0.534448 -0.314027 -0.381086 0.036450 0.212476 7C 3py -0.314570 -0.183402 0.695325 0.232329 -0.395482 -0.681858 7C 1dz2 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-0.244952 -0.121789 0.117302 2C 4s 0.830707 -1.076755 -1.361096 0.601653 0.225584 -2.113161 2C 5s 0.565127 -1.384723 -1.087351 -0.977986 -0.906507 -2.057650 2C 1pz -0.014145 0.079024 0.089443 -0.066919 -0.004495 0.066272 2C 1px -0.044545 0.019107 -0.028874 0.140966 0.075229 0.145870 2C 1py -0.049071 0.078211 0.045091 -0.032598 0.034957 0.172026 2C 2pz -0.019714 -0.269328 -0.920417 0.555133 0.159461 -0.468039 2C 2px 0.256522 -0.127356 0.087628 -0.654413 -0.452975 -0.803424 2C 2py 0.231807 -0.333295 -0.312135 0.078406 -0.248572 -1.220568 2C 3pz -0.055022 -0.354893 -0.241150 0.017004 -0.204258 -0.425631 2C 3px 0.361700 0.070777 -0.188415 0.281700 0.234191 0.162020 2C 3py 0.078970 -0.163345 0.008672 -0.035895 -0.141711 -0.283435 2C 1dz2 0.066275 -0.032000 -0.042263 0.050402 0.071829 -0.027058 2C 1dxz -0.041659 0.020881 0.084099 -0.096366 -0.089947 -0.078949 2C 1dyz 0.012027 -0.022082 -0.045197 0.018258 0.032711 0.008256 2C 1dx2y2 -0.035160 0.004059 -0.019378 0.013841 -0.010456 0.036939 2C 1dxy -0.075103 -0.016723 0.032125 0.001055 -0.075801 -0.059836 2C 2dz2 -0.329138 0.093221 -0.080803 0.189976 -0.043689 0.305205 2C 2dxz 0.263117 -0.158733 -0.337728 0.006901 -0.027671 -0.371353 2C 2dyz -0.046170 -0.071775 -0.024418 -0.015198 -0.158323 -0.506291 2C 2dx2y2 0.067281 0.037543 0.216107 -0.191675 0.048888 -0.104684 2C 2dxy 0.471785 -0.085911 -0.248055 -0.013083 0.234418 0.007792 2C 1f0 0.042556 -0.026411 -0.025839 -0.005280 -0.016593 -0.058743 2C 1f+1 0.024712 -0.039445 -0.013329 0.036052 0.009190 -0.006972 2C 1f-1 0.033087 -0.001941 -0.034219 0.011277 0.020000 -0.036275 2C 1f+2 -0.017328 0.044150 0.013141 0.055763 0.035006 0.104490 2C 1f-2 -0.013368 0.004885 0.029124 -0.021593 -0.002901 0.006645 2C 1f+3 -0.046761 0.041500 0.047754 -0.076467 -0.049099 -0.013981 2C 1f-3 -0.030045 0.035943 0.011041 0.023792 0.032626 0.072778 3C 1s 0.000653 -0.000209 -0.002642 0.006453 0.001589 -0.003716 3C 2s 0.001042 0.013216 -0.009946 0.016459 -0.000181 -0.013518 3C 3s -0.179187 -0.044947 0.251049 -0.148346 0.064502 0.062986 3C 4s 1.250953 -0.888621 -1.086168 1.030518 0.318201 -0.337913 3C 5s -0.524855 -2.579761 0.223396 0.459881 0.333048 1.376148 3C 1pz -0.000569 0.014659 0.059978 -0.004677 0.016323 -0.006009 3C 1px -0.016589 0.163858 -0.064293 0.076317 -0.032171 -0.105410 3C 1py 0.058605 -0.104887 -0.082708 0.073912 0.004833 -0.004391 3C 2pz 0.448441 -0.304266 -1.061048 -0.294373 -0.615119 0.438693 3C 2px 0.243881 -0.896427 0.241273 -0.605131 0.141933 0.530236 3C 2py -0.495957 0.040223 0.904619 -0.800910 -0.188725 0.648573 3C 3pz -0.092897 -0.650124 -0.312408 -0.192708 -0.310013 0.392670 3C 3px 0.332080 -0.001577 -0.017398 0.026849 -0.033367 0.184970 3C 3py 0.315993 0.159637 -0.079979 -0.463737 -0.371473 0.118608 3C 1dz2 0.022013 0.093922 0.042496 0.113893 0.072464 -0.062448 3C 1dxz -0.037365 -0.047470 0.087844 -0.069792 0.020377 0.086079 3C 1dyz -0.054841 0.008706 0.079260 -0.078581 0.008554 0.039452 3C 1dx2y2 -0.115015 0.001194 0.056263 0.021777 0.073480 -0.014294 3C 1dxy 0.058863 0.042915 -0.080205 -0.018345 -0.066629 0.021567 3C 2dz2 -0.012791 -0.359432 -0.417347 -0.736101 -0.679004 0.530961 3C 2dxz 0.219147 0.053489 -0.234548 0.470667 0.258869 -0.490642 3C 2dyz 0.185158 -0.078332 -0.056736 0.041234 -0.068119 0.022298 3C 2dx2y2 0.339998 -0.064949 0.079469 -0.163248 -0.173994 0.115598 3C 2dxy -0.616275 0.593866 0.656610 0.540125 0.619839 -0.624426 3C 1f0 -0.024924 0.061602 0.058379 0.098285 0.093723 -0.081180 3C 1f+1 0.040403 -0.018771 -0.047454 -0.043762 -0.060460 0.035302 3C 1f-1 -0.046443 -0.001868 0.012975 -0.034030 -0.018207 0.009790 3C 1f+2 -0.053594 0.051935 -0.000440 0.000114 -0.022267 -0.019745 3C 1f-2 -0.021564 0.098707 0.005218 0.016089 0.018568 -0.034483 3C 1f+3 -0.067346 0.152691 0.043714 0.086927 0.085591 -0.129408 3C 1f-3 -0.064449 0.038047 0.056871 0.017664 0.042620 -0.017914 4C 1s 0.013431 -0.008537 -0.006037 0.001370 -0.000845 -0.005299 4C 2s 0.040672 -0.025309 -0.016527 0.003576 -0.003950 -0.010930 4C 3s -0.426339 0.180086 0.125602 -0.014137 0.060342 -0.020906 4C 4s 0.780240 -0.002021 -0.060558 -0.203333 -0.072733 0.700516 4C 5s -0.507677 1.250081 0.613662 0.509982 0.884798 0.853161 4C 1pz -0.141375 0.149973 0.056827 -0.031283 -0.045870 0.153773 4C 1px -0.079447 -0.219006 0.084367 -0.093102 0.102604 -0.051170 4C 1py -0.112466 -0.019103 0.073820 -0.026960 0.017294 0.058019 4C 2pz 0.481937 -0.769081 -0.706335 0.364778 0.021265 -1.383292 4C 2px 0.468016 0.788383 -0.416269 0.112330 -0.429644 0.068043 4C 2py 0.408532 -0.057344 -0.648258 0.184955 -0.126010 -0.568138 4C 3pz 0.532495 -0.696769 -0.626540 0.075595 -0.189637 -1.526362 4C 3px -0.539411 -0.254977 -0.021047 0.346470 0.003179 0.145137 4C 3py 0.047668 -0.425903 -0.371083 0.364712 -0.012362 -0.716273 4C 1dz2 0.000263 -0.045212 -0.018104 -0.031891 0.022438 -0.053742 4C 1dxz -0.027366 0.053320 -0.000649 -0.041980 -0.033773 -0.035822 4C 1dyz 0.081964 -0.073194 -0.082173 0.052850 0.032068 -0.103761 4C 1dx2y2 -0.015196 0.006194 -0.001542 -0.020904 -0.001307 0.015184 4C 1dxy 0.009749 -0.004714 -0.028309 -0.004715 -0.029666 -0.028060 4C 2dz2 -0.348143 0.068739 0.369251 0.227154 0.194563 0.794762 4C 2dxz 0.417365 0.240195 0.215787 -0.537855 -0.285990 -0.114951 4C 2dyz -0.004638 0.102521 0.376586 -0.074712 -0.064697 0.352831 4C 2dx2y2 0.117004 -0.095367 -0.400429 0.100790 -0.006640 -0.242198 4C 2dxy 0.380053 0.015480 -0.184461 -0.270915 -0.173315 -0.438420 4C 1f0 0.019437 0.009918 -0.034285 0.034412 0.036286 0.049749 4C 1f+1 -0.004349 -0.021576 0.004364 -0.026345 -0.017283 -0.027705 4C 1f-1 -0.071048 0.040563 0.022761 -0.005604 -0.030164 0.049047 4C 1f+2 -0.008771 0.009268 0.000193 0.000262 -0.026434 -0.009908 4C 1f-2 -0.022923 -0.021802 0.041801 -0.036320 -0.016416 -0.001671 4C 1f+3 -0.029999 0.015854 0.015267 -0.014404 -0.043989 -0.017694 4C 1f-3 0.004845 -0.000389 -0.019976 0.024368 -0.010722 -0.007706 5C 1s 0.010362 -0.007634 -0.002949 0.001422 0.002027 -0.003534 5C 2s 0.029224 -0.021687 -0.008594 0.001401 0.005244 -0.010882 5C 3s -0.198134 0.235381 0.067620 0.003818 -0.052519 0.131268 5C 4s -0.213465 -0.447901 0.132547 0.044235 0.182671 -0.310613 5C 5s -0.271929 1.052969 -0.104242 -0.209048 -0.265623 -0.399423 5C 1pz -0.110453 0.072060 0.098043 -0.018356 0.074237 0.087667 5C 1px -0.134776 -0.120713 0.018356 -0.039492 -0.144920 -0.059583 5C 1py 0.159589 -0.038199 -0.117322 -0.013355 -0.051849 -0.066931 5C 2pz 0.604615 -0.499327 -0.676959 0.402887 -0.133016 -0.448059 5C 2px 0.513801 0.148639 -0.398133 -0.028631 0.561695 0.282920 5C 2py -0.843050 0.648268 1.031490 -0.038472 0.312555 0.146428 5C 3pz 0.026291 -0.765686 -0.101508 0.593602 0.305750 0.305825 5C 3px -0.504509 -0.614535 -0.498662 0.169239 0.041236 0.030651 5C 3py -0.076365 1.357665 0.492662 -0.371237 0.113617 -0.729609 5C 1dz2 -0.082015 0.068174 0.037380 0.001423 0.026917 -0.026050 5C 1dxz -0.012553 -0.009362 0.018965 -0.004970 0.017455 0.031718 5C 1dyz -0.050169 0.068108 0.055787 -0.040769 0.005923 0.034252 5C 1dx2y2 -0.047593 0.052235 0.027865 -0.021772 0.033813 0.016535 5C 1dxy -0.038348 0.038053 -0.001655 -0.041715 -0.056931 -0.018230 5C 2dz2 -0.116231 0.171024 0.048536 -0.130187 -0.223808 -0.037005 5C 2dxz 0.093391 0.012260 0.437007 -0.453102 -0.023505 0.440910 5C 2dyz 0.283126 -0.198280 -0.147998 0.001887 0.111356 0.124591 5C 2dx2y2 0.412231 -0.593507 -0.488175 -0.178695 -0.093077 0.308265 5C 2dxy -0.139189 -0.005256 -0.502640 0.182056 -0.247187 -0.088805 5C 1f0 0.068906 -0.007279 -0.038766 0.007094 -0.030543 -0.003309 5C 1f+1 -0.013484 -0.001510 0.007073 -0.011917 0.017690 0.031124 5C 1f-1 0.004911 -0.016044 0.010229 0.025208 0.012077 -0.049506 5C 1f+2 0.002928 -0.054193 0.020879 -0.014595 0.005532 0.012847 5C 1f-2 0.030213 -0.001553 -0.011279 0.028688 0.041019 -0.010735 5C 1f+3 -0.022165 -0.014663 0.027388 -0.007785 0.030081 -0.017857 5C 1f-3 -0.053477 -0.025541 0.049818 -0.030358 0.008976 0.034328 6C 1s -0.002193 0.003639 -0.007618 0.001486 -0.001690 0.000964 6C 2s -0.004432 0.011072 -0.021398 0.001844 -0.004447 -0.000281 6C 3s 0.060329 -0.035249 0.165396 -0.009435 0.027675 0.029467 6C 4s -0.024745 -0.265062 0.060672 0.167529 -0.103521 0.178308 6C 5s -0.222579 -0.395227 0.753013 -0.453371 0.328548 -0.595512 6C 1pz -0.016900 0.010428 -0.116524 -0.009666 0.089579 0.027317 6C 1px -0.154527 -0.075118 0.074722 0.003036 -0.146302 -0.217238 6C 1py 0.052739 -0.003292 0.111094 0.059349 -0.067305 0.004323 6C 2pz 0.334972 0.124017 0.767891 -0.248810 -0.255703 -0.068390 6C 2px 0.331505 0.342382 0.165616 0.091110 0.534972 0.619704 6C 2py -0.532689 -0.144574 -1.176627 -0.160978 0.423706 -0.201167 6C 3pz 0.442095 0.126473 0.487477 -0.672277 0.196691 -0.855680 6C 3px -0.139525 0.130719 0.598688 -0.256594 -0.015114 -0.107493 6C 3py -0.693324 -0.087603 -1.160093 0.497950 0.213741 0.682324 6C 1dz2 0.083240 -0.016395 0.056375 0.014499 -0.022378 0.036067 6C 1dxz 0.006781 0.006960 -0.008776 0.014742 -0.017225 0.002428 6C 1dyz 0.020197 0.007201 0.089387 -0.039729 -0.011517 -0.045444 6C 1dx2y2 0.048196 -0.004720 0.041527 -0.010016 -0.036612 -0.022133 6C 1dxy 0.029441 -0.005135 0.026180 -0.047261 0.050395 -0.024936 6C 2dz2 0.010968 0.080411 0.142371 -0.171624 0.167090 -0.171260 6C 2dxz -0.009495 0.407093 0.199671 -0.353531 -0.058731 0.057213 6C 2dyz 0.015849 0.008474 -0.315659 0.036152 -0.084418 0.145279 6C 2dx2y2 -0.191592 -0.096080 -0.781606 -0.138915 0.153977 -0.012281 6C 2dxy 0.003393 -0.309168 -0.299628 0.071360 0.288702 -0.201340 6C 1f0 0.043902 0.017478 0.030628 0.016830 -0.032170 -0.009937 6C 1f+1 -0.026858 -0.017973 0.010432 -0.000701 0.019414 0.004728 6C 1f-1 -0.007578 -0.002307 -0.002543 -0.030236 0.009003 -0.040629 6C 1f+2 -0.016713 -0.040530 0.027965 -0.001963 0.005259 -0.020534 6C 1f-2 0.048226 0.020481 0.002649 -0.019856 0.035344 0.019816 6C 1f+3 -0.035016 -0.037266 -0.007369 -0.012396 0.035298 0.010631 6C 1f-3 -0.055696 -0.031043 -0.008546 -0.001267 0.008678 -0.012511 7C 1s -0.010579 0.003091 -0.006919 -0.000120 0.001540 0.003039 7C 2s -0.031921 0.010438 -0.019545 -0.000943 0.005748 0.006566 7C 3s 0.294519 -0.059320 0.125165 0.031955 -0.036414 -0.011565 7C 4s -0.325914 -0.196465 0.008582 -0.246645 -0.124827 -0.336922 7C 5s 0.599881 -0.161565 1.071688 0.536218 -0.898898 0.055200 7C 1pz -0.070783 0.122073 -0.114302 0.045569 -0.040798 0.069654 7C 1px -0.071656 -0.203548 0.128332 0.001911 0.105199 0.028427 7C 1py -0.069414 -0.013459 -0.011916 -0.008855 0.019301 0.068082 7C 2pz 0.174967 -0.184951 0.838410 -0.418962 0.021450 -0.651737 7C 2px 0.220909 0.806985 -0.377506 0.214000 -0.416399 0.168901 7C 2py 0.163317 0.280189 0.360359 -0.033547 -0.132783 -0.459359 7C 3pz 0.856015 0.375014 0.555715 0.059869 -0.022168 0.007274 7C 3px -0.222186 0.026507 0.120035 -0.483017 -0.001988 0.374672 7C 3py 0.340060 0.348995 0.305738 -0.293831 0.054268 0.055877 7C 1dz2 0.002590 0.023424 -0.048681 -0.003598 -0.025231 -0.000512 7C 1dxz 0.038505 -0.031111 0.029212 -0.042369 0.025867 0.014380 7C 1dyz -0.081866 -0.022652 -0.074658 0.034149 -0.023498 0.067925 7C 1dx2y2 0.012591 0.001666 0.002889 -0.013475 0.000387 0.003716 7C 1dxy -0.016801 -0.017334 -0.016971 -0.010369 0.028171 -0.016465 7C 2dz2 -0.017160 0.182092 0.263905 0.243433 -0.118454 -0.024484 7C 2dxz -0.102945 0.139049 0.287022 -0.667580 0.265215 0.092799 7C 2dyz -0.127958 0.187578 0.321923 -0.077732 0.052887 -0.165400 7C 2dx2y2 0.005288 -0.253373 -0.311766 0.064920 -0.032907 0.097962 7C 2dxy -0.046242 -0.094102 -0.064480 -0.331201 0.110660 0.149011 7C 1f0 0.034090 0.011451 0.010219 -0.019725 0.028352 -0.024580 7C 1f+1 -0.022181 -0.029210 0.017438 0.020643 -0.019863 0.000825 7C 1f-1 -0.047625 0.016555 -0.026200 0.003841 -0.032045 0.020712 7C 1f+2 -0.016660 -0.002733 -0.005050 0.005157 -0.022483 -0.026676 7C 1f-2 -0.052982 -0.038121 0.000205 0.018031 -0.014277 0.017353 7C 1f+3 -0.043683 0.005251 -0.017627 0.013267 -0.040703 0.000468 7C 1f-3 0.012517 0.015778 0.006188 -0.013998 -0.018331 -0.017558 8C 1s -0.004523 -0.003061 -0.000448 0.004954 -0.001470 0.001174 8C 2s -0.014847 -0.013144 0.007719 0.007626 -0.000070 -0.005439 8C 3s 0.242915 0.134744 0.114513 -0.031378 -0.070905 0.076183 8C 4s -0.793513 -0.322476 -1.368668 0.795001 -0.126592 0.601826 8C 5s 0.118470 0.433523 -1.608374 1.194740 -0.305840 1.800137 8C 1pz -0.031540 -0.024549 -0.052799 -0.006236 0.012517 -0.028637 8C 1px 0.028017 0.125652 -0.108092 -0.007420 -0.036936 0.087362 8C 1py 0.090111 0.012557 0.115275 -0.067106 0.002726 0.009980 8C 2pz 0.396683 0.292860 1.016338 0.485602 -0.622945 0.612941 8C 2px -0.272490 -0.761855 0.716931 0.233608 0.140546 -0.346673 8C 2py -0.380557 -0.597393 -0.496753 0.522270 -0.067984 -0.133776 8C 3pz 0.126140 -0.064668 0.659701 0.079829 -0.294505 0.010083 8C 3px 0.430548 -0.040207 0.027124 0.083695 -0.023157 0.070992 8C 3py 0.163993 -0.130619 0.024812 0.544091 -0.311727 0.449354 8C 1dz2 0.003560 -0.045440 0.108347 0.085019 -0.060690 0.059621 8C 1dxz 0.060107 0.088055 -0.007634 -0.017557 -0.026745 0.044103 8C 1dyz 0.065302 0.064809 0.043418 -0.044254 -0.017325 -0.004966 8C 1dx2y2 0.113070 0.020644 0.035940 0.066130 -0.067529 -0.000143 8C 1dxy -0.061732 -0.056447 -0.019332 -0.065602 0.066758 -0.046662 8C 2dz2 -0.161564 0.131421 -0.612923 -0.700529 0.599532 -0.578094 8C 2dxz -0.135330 -0.263840 -0.025729 0.350200 -0.183711 0.086176 8C 2dyz -0.179523 -0.064058 -0.060595 -0.013609 0.079566 0.060754 8C 2dx2y2 -0.267565 0.113628 -0.012951 -0.229272 0.137205 0.170898 8C 2dxy 0.527019 -0.070327 0.942544 0.632437 -0.595804 0.357659 8C 1f0 -0.024805 0.022138 -0.098625 -0.089191 0.083806 -0.066420 8C 1f+1 0.046532 -0.005642 0.043609 0.060225 -0.055612 0.060938 8C 1f-1 -0.023324 -0.012392 0.000286 0.019916 -0.012576 0.007186 8C 1f+2 -0.013732 0.021166 -0.052031 0.012091 -0.016876 0.045324 8C 1f-2 -0.005482 0.043005 -0.081143 0.005842 0.018083 0.031029 8C 1f+3 -0.080091 0.055144 -0.146936 -0.069598 0.074485 -0.029180 8C 1f-3 -0.062827 -0.000663 -0.066676 -0.035468 0.042510 -0.042220 9C 1s -0.006248 -0.000975 -0.002722 0.004293 -0.000915 0.002449 9C 2s -0.014590 -0.001272 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-0.192573 0.086267 -0.072054 0.165449 3C 2dxy -0.219939 0.059242 0.157238 0.299998 0.224111 -0.774964 3C 1f0 -0.041755 0.010644 0.015096 0.027692 0.023290 -0.037946 3C 1f+1 0.061707 -0.028812 0.016386 -0.040286 -0.055380 0.050818 3C 1f-1 0.001153 -0.015437 0.017147 0.009409 0.008199 -0.055525 3C 1f+2 0.053979 -0.065483 0.065330 -0.015483 -0.057774 -0.028065 3C 1f-2 0.050860 0.002334 0.025921 0.024210 -0.024835 -0.026363 3C 1f+3 0.039293 0.080209 0.022625 0.035214 0.000781 -0.038335 3C 1f-3 -0.050615 -0.013639 0.027438 0.003361 0.013098 -0.065560 4C 1s 0.000716 0.007491 0.005145 0.003314 0.005371 0.010148 4C 2s 0.002645 0.023095 0.018432 0.013078 0.020511 0.037775 4C 3s 0.028026 -0.158759 -0.185131 -0.177606 -0.257605 -0.364811 4C 4s -0.274553 -0.217457 0.164341 0.523856 0.442088 0.521725 4C 5s -0.122197 0.467599 -0.462133 -1.348266 -0.628932 -0.780039 4C 1pz -0.058552 -0.234749 -0.038652 0.055596 -0.025272 0.072176 4C 1px 0.037721 0.060123 0.079005 0.207649 0.021044 -0.090314 4C 1py 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0.025977 0.056243 0.070447 3C 1f+3 -0.037856 -0.067355 -0.035660 0.076619 0.122119 0.200922 3C 1f-3 -0.002725 0.026895 0.012285 0.013313 0.034022 0.041770 4C 1s 0.009065 0.005857 0.006150 -0.011628 0.008953 0.008080 4C 2s 0.030773 0.009414 0.024027 -0.043145 0.027539 0.026618 4C 3s -0.119071 0.304433 -0.201017 0.477874 -0.179531 -0.496003 4C 4s -0.792970 -1.434386 -0.494399 -0.890853 -0.197859 1.221977 4C 5s -1.284791 -0.133840 -0.806260 1.637395 -1.458608 -0.646642 4C 1pz -0.032744 -0.022389 -0.081130 -0.047467 -0.014309 -0.073402 4C 1px -0.058831 -0.001821 -0.049559 -0.063408 -0.104371 -0.025868 4C 1py -0.023357 -0.019298 -0.046113 -0.046820 -0.084171 -0.066848 4C 2pz 0.239818 0.655262 0.619044 0.827477 0.619632 0.392813 4C 2px 0.340473 0.079372 0.357407 0.207728 0.577840 0.189742 4C 2py 0.199730 0.452673 0.555639 0.386353 0.762926 0.372604 4C 3pz 0.796266 0.804495 0.493004 -1.155157 1.050878 -0.175345 4C 3px 0.973404 -0.008560 0.420034 -0.391876 0.252479 0.301309 4C 3py 0.842262 0.455138 0.631736 -0.946150 0.621842 -0.205773 4C 1dz2 -0.078444 0.054938 -0.077401 -0.002604 0.015636 -0.002145 4C 1dxz -0.069555 0.007322 -0.061352 0.011826 0.017638 -0.012496 4C 1dyz 0.106427 0.106068 0.089261 0.011754 0.082892 -0.001242 4C 1dx2y2 -0.025148 -0.009823 -0.067382 -0.069527 -0.007607 -0.071538 4C 1dxy 0.045693 0.052330 0.046364 -0.043316 0.049475 0.025735 4C 2dz2 0.291892 -0.178215 -0.103288 -0.305671 -0.233317 0.009041 4C 2dxz -0.327713 0.089232 -0.268656 -0.274741 -0.140920 -0.212428 4C 2dyz -0.071874 -0.368512 -0.374046 -0.288569 -0.334172 0.097628 4C 2dx2y2 -0.095632 -0.060886 0.537800 0.064208 0.392151 0.322536 4C 2dxy -0.218131 -0.143854 0.048785 -0.083403 0.020824 0.015955 4C 1f0 0.069800 0.023751 0.076913 -0.005590 0.076949 0.006401 4C 1f+1 0.081144 0.088142 0.051292 -0.071823 0.069110 -0.006640 4C 1f-1 0.008117 0.001053 0.023791 -0.048661 0.012851 -0.016161 4C 1f+2 -0.024535 -0.047101 0.040064 0.033839 0.004321 0.054694 4C 1f-2 0.049659 -0.013116 0.056858 -0.024483 -0.007070 0.011816 4C 1f+3 0.045112 -0.029780 0.016109 0.014896 0.044783 -0.001547 4C 1f-3 0.049933 0.085335 -0.006671 -0.003751 -0.011156 -0.064641 5C 1s 0.007332 0.009523 0.007613 0.007657 -0.001313 0.003257 5C 2s 0.025593 0.024670 0.031552 0.029962 -0.006191 0.011819 5C 3s -0.096781 0.015489 -0.302207 -0.325525 0.150448 -0.105417 5C 4s -0.622899 -0.435531 -0.042022 0.281074 -0.177517 0.071550 5C 5s -1.170109 -0.466501 -1.092861 -0.426075 0.502909 0.239152 5C 1pz -0.025055 0.003576 -0.021403 -0.011111 0.028123 0.031341 5C 1px -0.057802 0.013871 -0.059400 -0.060544 0.038929 -0.034994 5C 1py 0.001696 -0.002224 -0.001519 0.058215 -0.020169 0.032178 5C 2pz 0.059087 0.203075 -0.174993 -0.037150 -0.247446 -0.269617 5C 2px 0.265871 0.102552 0.325900 0.002013 -0.308235 0.032776 5C 2py 0.098778 -0.242771 0.274845 -0.111827 0.192927 0.040543 5C 3pz 0.474279 0.337521 -0.577398 0.209017 -0.262826 -0.068757 5C 3px 0.949588 0.289476 0.120406 0.733474 -0.333564 0.178124 5C 3py -0.624087 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-0.000855 6C 3s 0.557076 0.039747 -0.324963 -0.269144 0.217903 -0.205998 6C 4s -1.040268 -0.531901 0.167477 0.254047 -0.884087 1.184531 6C 5s 2.046485 -0.461102 -0.921156 -0.253826 -0.101612 1.050676 6C 1pz 0.062652 -0.017743 0.004643 0.075715 -0.000891 0.006958 6C 1px -0.042493 -0.021966 0.195892 0.052959 -0.051930 0.018838 6C 1py -0.068141 0.011129 -0.091533 -0.109516 -0.011299 -0.041735 6C 2pz -0.746580 -0.011670 -0.497277 -0.585273 -0.316914 -0.138779 6C 2px 0.165373 -0.010576 -1.134849 -0.489205 0.090710 -0.059686 6C 2py 0.868422 0.057334 0.935800 0.837401 0.375234 0.304360 6C 3pz 0.764563 -0.270996 -1.004134 0.263651 -0.029066 -0.260810 6C 3px 0.518256 -0.533242 -0.928316 -0.348985 -0.104885 0.056884 6C 3py -1.014985 0.481682 1.543407 -0.413421 0.405185 0.681955 6C 1dz2 0.007009 0.037943 0.045001 0.009630 -0.021633 -0.059283 6C 1dxz 0.001845 0.045146 0.066872 -0.010999 0.130415 0.011793 6C 1dyz 0.005489 -0.040576 -0.106308 -0.029039 -0.049538 0.030093 6C 1dx2y2 -0.062405 0.049251 0.050998 -0.070325 0.043924 -0.063890 6C 1dxy 0.034233 -0.032187 -0.025447 -0.040717 0.005684 0.009438 6C 2dz2 0.076126 -0.062465 -0.307673 -0.092045 -0.008433 -0.038043 6C 2dxz -0.360730 -0.084888 -0.479480 -0.223404 -0.237575 -0.121789 6C 2dyz 0.276023 0.022224 0.239538 -0.083437 0.271525 -0.023196 6C 2dx2y2 0.175359 0.010069 0.567775 0.211704 0.100334 0.507571 6C 2dxy 0.406495 0.169504 0.429985 0.305688 -0.025779 0.040079 6C 1f0 -0.025617 0.048310 0.027990 0.019918 -0.054052 0.004966 6C 1f+1 0.022441 -0.000985 -0.049179 0.003145 0.000489 0.003032 6C 1f-1 0.005312 -0.037166 -0.053598 0.006869 -0.065913 -0.095067 6C 1f+2 -0.034180 0.021089 0.034074 -0.051549 0.075803 0.023734 6C 1f-2 -0.081573 0.018311 0.008580 -0.004781 0.003871 -0.045236 6C 1f+3 0.024459 0.008222 -0.017448 0.028726 0.016154 0.070195 6C 1f-3 0.023000 0.020658 -0.011778 -0.062418 -0.003350 0.010418 7C 1s -0.000433 -0.006619 0.006289 0.001858 -0.006331 0.003519 7C 2s -0.000021 -0.019387 0.023649 0.007164 -0.024319 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0.067682 2C 1py 0.060421 -0.047840 0.005527 -0.080876 -0.035412 0.054422 2C 2pz 0.172987 -1.754244 -0.627864 1.190220 0.118375 0.017413 2C 2px -0.087905 0.434616 0.076207 0.058881 0.044038 -0.318437 2C 2py -0.092666 -0.538895 -0.105664 0.840559 0.082351 -0.078777 2C 3pz -0.120972 -0.833447 0.173520 0.165901 -0.267561 0.140121 2C 3px 0.038328 0.235663 0.125841 -0.184354 -0.108140 -0.011896 2C 3py -0.122214 -0.150300 -0.051657 0.040398 -0.251210 -0.183242 2C 1dz2 -0.045199 0.109761 0.021770 0.041284 0.034190 -0.064317 2C 1dxz -0.012523 0.134858 -0.005094 -0.004702 0.012739 -0.064446 2C 1dyz 0.020940 -0.118317 -0.025111 0.065551 0.013426 0.006265 2C 1dx2y2 0.004467 -0.071295 -0.045532 -0.038072 -0.003741 0.030511 2C 1dxy 0.050183 -0.072599 -0.030068 0.021641 -0.002628 0.036455 2C 2dz2 0.275809 -0.464261 -0.220410 0.225234 -0.102614 0.109192 2C 2dxz 0.098755 -0.794045 0.294917 0.472241 0.137464 0.200216 2C 2dyz -0.054716 -0.191732 -0.144119 0.204372 0.001763 0.019782 2C 2dx2y2 -0.053507 0.427412 0.203687 -0.119552 -0.072044 0.013404 2C 2dxy -0.198046 0.352304 0.028752 -0.087620 0.021628 -0.244583 2C 1f0 0.013728 -0.032002 0.007789 0.135135 0.024795 -0.113644 2C 1f+1 0.031968 0.056628 -0.077009 -0.065217 -0.038430 -0.044784 2C 1f-1 -0.007096 -0.010601 0.020928 0.046378 0.029978 -0.005380 2C 1f+2 -0.013199 0.103566 -0.022860 -0.061114 -0.010879 -0.043511 2C 1f-2 -0.004223 0.017438 -0.040121 0.004226 -0.002726 -0.041383 2C 1f+3 0.006359 -0.089734 0.023314 0.033653 -0.022348 0.059230 2C 1f-3 0.036630 -0.045365 -0.080450 -0.075616 -0.068037 0.064852 3C 1s -0.001519 0.003499 0.003365 -0.001709 -0.000364 0.000888 3C 2s -0.006644 0.007027 0.010094 -0.000604 0.002159 0.001466 3C 3s 0.008681 -0.298345 -0.067201 0.101303 -0.067471 -0.028621 3C 4s 0.465584 2.029812 0.259113 -0.784992 -0.074034 0.160566 3C 5s -0.666227 1.695893 0.572340 -0.507112 -0.628300 0.658235 3C 1pz 0.011870 -0.083783 -0.042105 0.086730 0.095678 -0.031151 3C 1px -0.064137 -0.031470 0.033892 0.099271 0.020371 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-0.019038 -0.621116 -0.081942 0.384459 0.265055 -0.273599 4C 2dxy 0.041226 -0.164528 0.326521 -0.028364 0.243645 0.004691 4C 1f0 -0.045554 0.119608 0.011451 0.029351 0.025183 -0.087653 4C 1f+1 0.017021 0.011818 0.034368 -0.020600 -0.064757 0.114672 4C 1f-1 0.017729 -0.025718 -0.011556 -0.032658 -0.071392 0.068600 4C 1f+2 -0.022055 0.028216 -0.088227 0.006927 0.031629 -0.093040 4C 1f-2 -0.010552 0.052882 -0.111709 -0.003324 0.025106 -0.157905 4C 1f+3 0.022445 0.086883 0.056582 -0.117769 -0.053051 0.114444 4C 1f-3 -0.028815 -0.066882 -0.154461 0.013485 -0.034198 -0.087942 5C 1s -0.001890 -0.000849 -0.004180 -0.002216 0.001126 -0.000308 5C 2s -0.009097 -0.006178 -0.015091 -0.004804 0.003550 -0.001513 5C 3s -0.076295 0.258493 0.372016 -0.030375 -0.111649 0.062878 5C 4s 0.910824 -1.399695 -1.251958 0.475094 0.516737 -0.376322 5C 5s 1.209825 -0.011858 -0.525414 0.458320 0.195774 -0.625782 5C 1pz -0.004779 -0.074125 0.041875 0.017669 -0.027215 0.025239 5C 1px -0.008140 -0.009760 0.018029 -0.015492 -0.037527 -0.022765 5C 1py 0.029701 0.062647 -0.064541 -0.011657 0.007397 -0.018465 5C 2pz 0.262273 0.928987 -0.273815 -0.362707 0.121991 -0.107101 5C 2px 0.034430 0.436693 -0.312081 -0.294468 0.070956 0.161169 5C 2py -0.388839 -1.070640 0.391400 0.417153 0.037481 0.091875 5C 3pz -0.010437 1.458583 0.287619 -0.716114 0.392424 0.665930 5C 3px -0.449466 1.238125 -0.358393 -0.793826 -0.182475 0.035283 5C 3py -0.271353 -1.801766 -0.029934 0.098983 0.708919 -0.024877 5C 1dz2 -0.035323 0.043800 -0.054183 0.044549 0.025918 -0.050439 5C 1dxz 0.064960 0.067811 -0.050821 0.001374 -0.004867 -0.047538 5C 1dyz 0.026301 -0.119687 -0.011834 0.033900 0.025283 0.016427 5C 1dx2y2 -0.039068 0.023350 -0.057605 0.039556 0.020021 -0.041516 5C 1dxy 0.009906 -0.016607 0.014585 0.111844 0.023287 -0.068277 5C 2dz2 -0.076124 -0.192417 0.207695 0.057676 -0.049982 0.038446 5C 2dxz -0.168772 -0.625102 0.238124 0.102371 0.047132 0.177186 5C 2dyz 0.087650 0.432756 0.089830 -0.152383 -0.092356 0.036768 5C 2dx2y2 0.436891 0.419905 -0.173660 -0.203088 -0.082782 0.140653 5C 2dxy -0.001261 0.529456 -0.102231 -0.238427 -0.045052 0.059495 5C 1f0 0.026727 0.021172 -0.021391 0.000830 0.041422 0.011932 5C 1f+1 -0.012034 -0.036774 0.002209 0.116076 -0.141183 -0.057075 5C 1f-1 0.095594 -0.024473 -0.034598 0.066921 -0.141159 -0.069862 5C 1f+2 -0.046003 0.077335 0.058531 -0.110083 0.128140 0.050643 5C 1f-2 0.052362 0.005713 -0.039889 0.050819 -0.009141 -0.017093 5C 1f+3 -0.082608 0.043877 0.032113 0.008069 0.043124 -0.008650 5C 1f-3 -0.008131 -0.050290 -0.039034 0.120927 -0.070389 -0.043529 6C 1s 0.003621 0.002555 0.003627 0.002261 -0.000730 0.000374 6C 2s 0.015074 0.006168 0.014384 0.006352 -0.002661 0.000681 6C 3s 0.003967 0.012525 -0.405758 -0.044053 0.116478 -0.032024 6C 4s -0.933870 -0.617820 1.629264 -0.022063 -0.577570 0.096096 6C 5s -0.961852 -0.011765 0.568511 -0.411978 -0.588788 -0.259201 6C 1pz -0.002531 0.078563 0.009966 -0.004625 -0.044558 0.006270 6C 1px 0.001820 0.015196 -0.006899 -0.029199 -0.012912 0.040912 6C 1py -0.026130 -0.075918 -0.025167 0.016472 0.029029 0.002572 6C 2pz 0.144022 -0.860435 0.182290 -0.021791 0.262369 -0.080805 6C 2px -0.041672 -0.540615 0.009277 -0.046216 -0.016955 -0.192598 6C 2py -0.027386 1.027761 -0.183479 -0.017081 -0.166001 -0.008068 6C 3pz -0.488780 -1.354761 1.017219 -0.252006 -0.083258 -0.793373 6C 3px -0.989201 -1.423314 0.311158 -0.343712 -0.032142 0.023839 6C 3py 1.001016 1.631013 -0.959274 -0.471942 0.376739 -0.443336 6C 1dz2 -0.068330 0.043680 0.033561 -0.047171 -0.061727 -0.016303 6C 1dxz -0.051467 0.055941 0.012837 -0.029360 -0.033539 -0.033657 6C 1dyz -0.047437 -0.101301 0.068947 0.006808 -0.000284 0.026498 6C 1dx2y2 -0.027293 0.023160 0.045452 -0.040715 -0.048765 -0.014821 6C 1dxy -0.007602 -0.047815 -0.002074 -0.099250 -0.061517 -0.036481 6C 2dz2 0.201943 -0.260652 -0.071962 0.004720 0.087256 -0.023770 6C 2dxz 0.026146 -0.575620 0.082112 0.121789 0.164907 0.105661 6C 2dyz -0.060265 0.315677 -0.277487 -0.006725 0.074111 -0.025470 6C 2dx2y2 -0.011578 0.454998 -0.101150 0.011424 0.114604 0.074624 6C 2dxy 0.161093 0.492656 -0.165358 0.041979 -0.002012 0.055524 6C 1f0 0.058591 -0.009371 -0.007699 0.010408 0.021484 -0.038495 6C 1f+1 -0.050596 0.056375 -0.017749 0.106604 -0.059408 0.144556 6C 1f-1 -0.021025 0.022176 -0.037283 0.066343 -0.051595 0.149611 6C 1f+2 0.000210 -0.078432 0.085700 -0.087744 0.059196 -0.132329 6C 1f-2 0.033508 -0.001835 -0.034351 0.056459 0.013091 0.014974 6C 1f+3 -0.050852 -0.026601 0.040198 0.013972 0.039916 -0.024975 6C 1f-3 0.009500 0.054615 -0.058318 0.105154 -0.015501 0.082074 7C 1s -0.002559 -0.000856 0.000267 0.004738 0.000754 0.000943 7C 2s -0.005813 -0.001293 -0.003651 0.020863 0.005623 0.005177 7C 3s -0.091695 -0.076305 0.223236 -0.418485 0.193633 -0.196170 7C 4s 1.242438 0.876674 -1.383989 1.337563 -1.492156 0.788346 7C 5s 0.741566 0.263359 -0.102444 0.205186 -0.838130 0.948040 7C 1pz -0.106900 -0.079442 0.108714 0.025192 -0.032178 0.036290 7C 1px -0.025047 -0.021524 0.044596 0.043712 0.001140 -0.011201 7C 1py -0.077801 -0.089819 0.078540 0.039976 0.013258 0.017479 7C 2pz 1.318084 1.246148 -1.351118 0.474105 0.566379 -0.157502 7C 2px 0.223610 0.336505 -0.424455 -0.145307 0.039348 0.073130 7C 2py 0.937641 0.998723 -0.929459 0.218372 0.223361 -0.085541 7C 3pz 0.945185 1.997683 -0.721856 0.008521 -0.227374 0.923895 7C 3px 0.343833 0.469620 -0.698776 -0.204309 -0.273240 0.092246 7C 3py 0.632814 1.590214 -0.157691 -0.321838 -1.027661 -0.115364 7C 1dz2 -0.161297 -0.057940 0.086858 0.013511 0.044972 0.030912 7C 1dxz -0.078354 -0.068117 -0.004200 -0.040039 -0.018231 0.045051 7C 1dyz -0.045405 -0.096135 0.034426 -0.083313 -0.024107 -0.028999 7C 1dx2y2 -0.100641 -0.059938 -0.008134 0.082385 0.106524 0.073189 7C 1dxy -0.005979 0.015116 0.033131 -0.056682 -0.010852 -0.055147 7C 2dz2 0.411406 0.600189 -0.279642 0.249416 0.205138 -0.060891 7C 2dxz 0.440561 0.350839 -0.538259 -0.103684 -0.068747 -0.185386 7C 2dyz 0.413189 0.670658 -0.470684 0.347494 0.036937 0.062233 7C 2dx2y2 -0.329700 -0.658190 0.407729 -0.156533 -0.346069 -0.032630 7C 2dxy -0.020120 -0.328637 -0.221453 0.061130 -0.157900 0.167271 7C 1f0 -0.037604 -0.087187 0.050671 0.048465 0.078533 0.040630 7C 1f+1 0.000778 -0.002972 0.040216 -0.016058 -0.127175 -0.035847 7C 1f-1 -0.006679 -0.001331 -0.003158 -0.022911 -0.094331 -0.002191 7C 1f+2 0.020734 -0.048462 -0.077028 0.003077 0.091436 0.041365 7C 1f-2 0.037728 -0.084757 -0.079886 0.011787 0.136014 0.088509 7C 1f+3 -0.049065 -0.068745 0.093355 -0.097456 -0.108879 -0.055410 7C 1f-3 0.039824 -0.013573 -0.171495 -0.006925 0.036080 0.087013 8C 1s 0.002428 0.002560 -0.004734 0.000584 0.000709 0.000446 8C 2s 0.007280 0.003625 -0.012323 -0.001332 -0.000989 0.002564 8C 3s -0.001791 -0.203776 0.185310 0.005075 0.049572 -0.080401 8C 4s -0.217264 1.542486 -1.121169 0.037112 0.017274 0.163996 8C 5s 1.574385 1.594950 -1.453096 0.001959 0.815770 0.015358 8C 1pz 0.079843 0.087154 -0.087224 0.049890 0.085059 -0.041982 8C 1px -0.051137 0.042662 0.017574 0.080632 0.038035 0.008893 8C 1py -0.001999 -0.076687 0.058680 0.023492 0.063938 -0.042044 8C 2pz -0.069633 -0.881691 0.308045 0.292615 0.402321 -0.362664 8C 2px 0.053821 -0.252983 0.184005 -0.116091 -0.085320 -0.065665 8C 2py 0.324497 1.055578 -0.632133 0.203986 0.293194 -0.263165 8C 3pz -0.574619 -0.490390 0.139366 0.016776 -0.144894 0.289409 8C 3px 0.167767 0.230638 0.241231 0.272373 -0.049342 -0.079780 8C 3py 0.317615 0.632575 -0.268304 0.205273 0.025433 0.207185 8C 1dz2 -0.060441 -0.083970 0.007519 -0.016353 -0.008828 0.032503 8C 1dxz -0.044114 0.011336 0.013892 0.006184 -0.041780 0.050805 8C 1dyz 0.014121 -0.056049 0.036085 0.004712 0.012375 -0.017219 8C 1dx2y2 0.068850 0.079511 -0.004115 0.008925 -0.038140 0.026146 8C 1dxy -0.041477 -0.029383 0.028159 -0.058543 -0.055135 0.040973 8C 2dz2 0.386851 0.211640 -0.000055 0.075797 0.153330 -0.124166 8C 2dxz 0.156382 0.283727 -0.148335 0.117675 0.259091 -0.273457 8C 2dyz -0.163591 -0.114405 0.130610 -0.062282 -0.097378 0.118484 8C 2dx2y2 -0.238516 -0.636149 -0.026436 -0.184038 0.174245 -0.188486 8C 2dxy 0.132303 -0.182491 0.054113 0.228917 0.236579 -0.258592 8C 1f0 -0.018647 0.024785 0.016887 -0.061655 -0.073156 -0.000915 8C 1f+1 -0.020068 0.042713 0.015345 0.041154 0.010776 -0.026103 8C 1f-1 0.026259 0.012425 -0.029026 0.106338 0.060391 0.067097 8C 1f+2 -0.039349 0.062544 0.047009 0.032570 0.041774 -0.040527 8C 1f-2 0.029073 0.025233 -0.038994 0.014738 0.003711 0.019540 8C 1f+3 -0.046141 -0.002999 0.033146 0.009332 -0.028572 0.063808 8C 1f-3 -0.030475 0.015302 -0.006227 -0.030835 -0.049047 0.023682 9C 1s -0.002317 -0.001133 0.001886 -0.000909 0.000688 -0.000807 9C 2s -0.004749 0.000352 0.005825 0.005144 0.008601 0.000343 9C 3s 0.281640 0.227283 -0.324911 0.078967 -0.106563 0.034783 9C 4s -1.939698 -1.929498 2.038527 -1.344464 -0.544199 -0.418663 9C 5s -0.682366 -2.015164 0.440729 0.020891 0.717844 -1.535898 9C 1pz -0.165506 -0.120869 0.178575 -0.067659 0.026106 -0.060031 9C 1px 0.031284 -0.076923 -0.086585 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0.001502 -0.080060 -0.152280 5C 2dyz 0.066895 0.226417 -0.202130 0.083250 0.225828 0.214213 5C 2dx2y2 -0.288496 -0.435110 -0.444191 -0.031996 0.231297 0.174348 5C 2dxy 0.384603 -0.334562 0.546469 -0.007788 -0.206112 0.361282 5C 1f0 0.038845 -0.006151 -0.175816 -0.079825 0.096799 0.052920 5C 1f+1 0.031662 0.073461 0.109197 0.032359 -0.072473 0.057773 5C 1f-1 -0.064001 0.011816 -0.137349 -0.035631 0.079589 0.092405 5C 1f+2 -0.103485 -0.054475 -0.124591 0.017370 0.100271 0.122207 5C 1f-2 0.018833 -0.133730 0.023088 -0.020522 0.073094 0.081891 5C 1f+3 0.049138 0.083491 -0.014813 0.011549 0.012178 -0.046329 5C 1f-3 -0.107954 -0.114384 -0.153546 -0.025087 0.088545 0.055854 6C 1s 0.001704 0.004053 -0.001107 0.000869 -0.006914 -0.003868 6C 2s 0.005875 0.013066 -0.006516 0.005431 -0.029829 -0.014398 6C 3s 0.307896 0.214671 -0.038846 0.104326 0.245208 0.052981 6C 4s -1.680035 -1.484574 0.738401 -0.800293 -0.133726 0.191768 6C 5s -0.500025 -0.274779 0.594765 -0.690449 0.523206 0.430618 6C 1pz 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0.004963 -0.069080 0.090040 6C 2dyz 0.196868 0.075775 0.173729 -0.178395 0.263068 -0.030991 6C 2dx2y2 -0.339026 -0.418668 0.244110 -0.394429 0.293965 0.119489 6C 2dxy -0.145279 0.199537 -0.440858 0.232129 -0.364224 0.202085 6C 1f0 -0.006039 -0.033587 -0.115314 0.145025 -0.117841 -0.019820 6C 1f+1 -0.074907 -0.024724 0.064153 -0.063054 0.090700 -0.007244 6C 1f-1 0.002325 0.074733 -0.098809 0.086256 -0.076986 -0.098974 6C 1f+2 0.072976 0.089010 -0.125211 0.065265 -0.116039 -0.096438 6C 1f-2 0.086274 0.021832 0.030937 -0.001758 -0.068288 -0.053015 6C 1f+3 -0.012191 -0.122099 -0.035451 -0.026324 -0.001272 0.036741 6C 1f-3 0.130318 0.095501 -0.104064 0.110907 -0.135495 -0.035639 7C 1s 0.008118 0.005665 0.000091 0.000784 0.006577 0.000696 7C 2s 0.031468 0.019620 0.002001 0.005248 0.026820 0.007081 7C 3s -0.207225 0.171439 -0.169665 0.031285 -0.479127 -0.174417 7C 4s 0.154605 -1.384036 0.805396 -0.386033 1.669621 0.661394 7C 5s -0.520636 -1.099825 0.393414 -0.102205 -0.404253 -0.437344 7C 1pz 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0.155463 1.150911 1.497884 2C 2py 0.700160 1.603171 -0.241378 -0.087109 1.117189 1.394522 2C 3pz 0.004938 0.312703 -0.360675 -0.221010 -0.150660 0.460088 2C 3px 0.169923 0.082428 -0.075467 -0.148716 -0.076493 0.370812 2C 3py -0.114879 0.109706 -0.259993 -0.021235 -0.220315 0.190997 2C 1dz2 -0.119934 -0.191117 0.020590 0.034977 -0.127945 -0.182223 2C 1dxz 0.161122 0.030092 -0.076045 0.024564 0.101436 0.136162 2C 1dyz 0.047704 -0.146782 0.138559 0.001681 -0.062862 -0.103977 2C 1dx2y2 -0.144989 -0.048663 0.054398 -0.003395 -0.022767 -0.156760 2C 1dxy 0.037818 -0.111932 0.189174 -0.012690 -0.086669 -0.210492 2C 2dz2 0.373009 0.854743 0.009111 -0.223681 0.642632 0.679433 2C 2dxz -0.558597 -0.154419 0.186339 0.060105 -0.294263 -0.419398 2C 2dyz 0.003331 0.714738 -0.228995 -0.058910 0.459220 0.483169 2C 2dx2y2 0.633944 0.244091 -0.126104 0.014990 -0.063656 0.593285 2C 2dxy 0.196213 0.150828 -0.132657 0.026736 0.085473 0.279476 2C 1f0 0.107113 0.155494 -0.037429 0.004624 0.105323 0.190581 2C 1f+1 0.168934 0.088497 0.018576 -0.022236 -0.009025 0.080308 2C 1f-1 -0.117941 0.002793 -0.080631 -0.018779 -0.029414 -0.016112 2C 1f+2 -0.080010 -0.014698 0.008832 0.039571 -0.068164 -0.068789 2C 1f-2 0.031928 -0.081197 0.118708 -0.036816 -0.175929 -0.197693 2C 1f+3 0.013538 0.019522 0.069444 -0.039273 -0.063596 -0.031584 2C 1f-3 0.144307 0.144057 -0.018175 -0.078519 0.067299 0.167337 3C 1s -0.004702 0.000287 -0.000141 0.001231 0.003625 -0.002118 3C 2s -0.017773 -0.001204 0.002649 0.000945 0.011680 -0.003220 3C 3s 0.052562 0.217732 -0.069041 0.185506 -0.135736 -0.060712 3C 4s 0.739027 -1.212379 -0.749571 -0.175652 0.432755 -0.638135 3C 5s 0.107544 0.636111 -0.750927 -0.910504 -0.234287 -0.850817 3C 1pz -0.060464 0.040367 0.027627 -0.009158 -0.054809 0.079853 3C 1px -0.120143 0.010895 -0.080609 0.042733 0.011425 -0.066068 3C 1py 0.000352 -0.050774 0.017280 -0.032400 -0.003397 0.080343 3C 2pz 0.081519 -1.048359 0.275150 -0.827599 0.083511 0.518834 3C 2px 0.395614 -0.006361 -1.728915 0.898930 -0.124924 -1.425667 3C 2py -0.543629 1.158577 0.028355 0.698533 -0.401068 0.143849 3C 3pz 0.014877 0.083650 -0.274419 -0.040055 -0.061356 -0.291785 3C 3px -0.007859 0.168697 -0.172232 -0.088958 0.002761 -0.301153 3C 3py -0.106849 -0.058093 0.144331 0.166888 0.019611 -0.007519 3C 1dz2 0.059047 0.014562 -0.046175 -0.007126 -0.042558 -0.012111 3C 1dxz -0.015924 0.077397 -0.109504 0.100448 -0.009917 -0.091591 3C 1dyz 0.118304 0.005689 -0.244323 0.037511 -0.062045 -0.161425 3C 1dx2y2 -0.062901 -0.098749 0.113913 -0.062120 0.037354 0.132856 3C 1dxy 0.018865 -0.013993 -0.027387 -0.057890 -0.012476 -0.021474 3C 2dz2 0.020693 -0.122911 0.057464 -0.097476 -0.039171 0.048610 3C 2dxz 0.120207 -0.290668 0.336268 -0.199608 0.100723 0.144119 3C 2dyz -0.320882 0.177536 0.803961 -0.029878 -0.019183 0.594666 3C 2dx2y2 -0.065494 0.288128 -0.120566 0.333038 -0.004795 -0.318899 3C 2dxy 0.083560 0.274992 -0.177692 0.227831 0.041868 -0.194194 3C 1f0 0.077517 0.035389 -0.057894 0.075317 -0.027461 -0.042703 3C 1f+1 0.053084 0.033949 -0.168984 0.054041 0.021377 -0.132662 3C 1f-1 -0.050635 0.028777 -0.005241 0.040735 -0.017137 -0.000872 3C 1f+2 -0.039728 -0.010291 0.036155 0.012319 0.039653 0.062107 3C 1f-2 0.023887 0.006473 0.030434 -0.004390 -0.019360 0.008643 3C 1f+3 -0.031010 -0.023453 -0.060839 -0.023496 -0.030707 -0.019866 3C 1f-3 -0.037728 -0.009953 0.130380 -0.031773 0.025519 0.078915 4C 1s -0.001194 -0.001068 -0.000201 -0.000897 -0.003292 -0.004154 4C 2s -0.004821 -0.003947 -0.005022 -0.004438 -0.016152 -0.010932 4C 3s -0.143968 0.312965 0.139078 0.087042 0.334683 0.157059 4C 4s 1.021766 -1.944321 -0.617105 -0.250017 -1.833222 -0.878390 4C 5s 0.983934 -0.047515 0.663995 0.040474 0.718471 0.751992 4C 1pz -0.002602 -0.145203 -0.025304 -0.005148 -0.143023 -0.064300 4C 1px -0.064060 0.050808 -0.067272 0.071707 0.055757 0.033685 4C 1py -0.037831 -0.061789 -0.056133 0.024243 -0.056658 -0.035185 4C 2pz 0.201333 1.777701 0.146101 -0.396031 1.573736 0.866843 4C 2px 0.370965 0.052859 -0.103537 0.229949 0.107199 0.165172 4C 2py 0.367483 1.068567 0.106213 -0.149456 0.977617 0.640794 4C 3pz 0.244505 0.383121 -0.578168 -0.544841 -0.873380 1.283664 4C 3px -0.324740 0.512706 -0.720832 0.517410 0.544437 0.767454 4C 3py 0.190094 0.565326 -0.511004 -0.401293 -0.081744 1.374777 4C 1dz2 0.113609 -0.154561 0.081078 -0.072036 -0.081734 -0.124808 4C 1dxz -0.112028 0.072164 -0.123586 -0.014319 0.077211 0.127821 4C 1dyz -0.064545 0.022271 -0.020580 0.013841 -0.105027 0.031257 4C 1dx2y2 -0.102225 -0.008869 -0.029089 0.046611 -0.091754 0.028152 4C 1dxy 0.059572 -0.043716 0.044158 -0.073953 0.091564 -0.021807 4C 2dz2 -0.474144 -0.170022 -0.096585 0.017592 -0.302769 -0.177342 4C 2dxz 0.652161 -0.421975 0.073168 0.313256 -0.477477 -0.271145 4C 2dyz 0.106598 -0.686214 -0.112172 0.004761 -0.440791 -0.343739 4C 2dx2y2 0.457933 0.475950 0.178887 -0.196374 0.447669 0.404261 4C 2dxy 0.324595 -0.146042 -0.142580 0.244583 -0.192704 0.061978 4C 1f0 -0.124485 -0.007648 -0.096738 0.050243 -0.020084 -0.005296 4C 1f+1 0.028762 -0.050733 0.113038 -0.005994 -0.068359 -0.126334 4C 1f-1 -0.049688 0.188251 -0.141951 -0.082996 0.040859 0.133781 4C 1f+2 0.018266 -0.007987 0.043561 0.003179 0.046078 -0.003678 4C 1f-2 0.120034 0.077927 -0.030280 -0.003959 -0.016019 0.050951 4C 1f+3 -0.003527 0.079697 -0.065986 -0.018846 0.032593 0.092783 4C 1f-3 -0.141251 0.048780 0.020358 0.032027 -0.006797 -0.012025 5C 1s -0.001950 0.001161 0.002218 -0.001489 0.000389 0.001197 5C 2s -0.007322 0.005484 0.004374 -0.004830 -0.001003 0.001962 5C 3s 0.050367 -0.251864 0.191797 -0.249070 0.294179 0.019445 5C 4s -0.349374 1.388617 -0.982065 1.417303 -1.393236 -0.069312 5C 5s -0.103265 -0.506665 -0.601507 1.074022 -0.366096 -0.669273 5C 1pz -0.048111 0.081863 0.030249 0.011189 0.004682 0.005572 5C 1px 0.067728 0.006965 -0.046494 0.030185 -0.016698 -0.020314 5C 1py 0.046590 -0.095192 -0.015629 -0.006721 -0.005807 0.003235 5C 2pz 0.385143 -0.877049 -0.546604 -0.400610 -0.047480 -0.121972 5C 2px 0.287940 -0.176396 -0.557446 0.543863 -0.171927 -0.331921 5C 2py -0.546592 1.025776 0.749706 0.305714 0.084294 0.277659 5C 3pz -0.046494 0.172101 -0.330728 -0.179757 -0.034849 -0.462766 5C 3px 0.670127 0.113445 -0.690212 0.487959 -0.228486 -0.544135 5C 3py 0.137783 -0.247498 0.723041 0.035811 0.242435 1.176108 5C 1dz2 -0.069265 -0.024467 0.058813 -0.034570 -0.122154 0.114850 5C 1dxz 0.064586 0.016352 -0.137927 0.026926 0.138324 -0.180769 5C 1dyz 0.105592 -0.023435 -0.058908 0.013720 -0.069578 0.025628 5C 1dx2y2 -0.019705 -0.031183 0.094702 -0.099562 0.056887 0.038038 5C 1dxy 0.033816 0.024240 -0.033954 0.097069 0.133058 -0.106422 5C 2dz2 0.099204 -0.030184 0.176272 -0.304661 0.275850 0.093764 5C 2dxz -0.282781 0.339294 0.296410 0.249193 -0.139685 0.260362 5C 2dyz -0.066612 -0.248654 -0.077165 0.075340 0.220512 -0.273910 5C 2dx2y2 0.119811 -0.221399 -0.590056 0.593593 -0.252845 -0.445796 5C 2dxy 0.222790 -0.548458 0.074954 -0.694985 -0.099815 0.263649 5C 1f0 -0.049279 0.039170 0.142231 0.030458 0.095268 0.003075 5C 1f+1 -0.034623 -0.070762 0.145440 -0.114695 0.042857 0.106296 5C 1f-1 -0.088054 -0.003908 0.067586 0.051087 -0.023142 0.035437 5C 1f+2 -0.042454 -0.051242 0.080652 0.052270 0.019946 0.087380 5C 1f-2 0.076964 -0.000200 0.020739 0.003410 0.006319 0.022320 5C 1f+3 -0.004014 -0.035219 -0.035098 -0.042397 0.106441 -0.073678 5C 1f-3 0.024947 0.008281 -0.149727 0.093520 -0.003431 -0.111537 6C 1s 0.001069 0.000656 0.001111 -0.000740 0.002529 -0.000059 6C 2s 0.004713 0.002180 -0.000642 -0.003799 0.009137 -0.003202 6C 3s -0.082954 -0.226617 -0.050424 0.421980 -0.073665 0.034262 6C 4s 0.606817 1.032969 0.230038 -1.992144 -0.262233 -0.079087 6C 5s 0.195387 0.340152 1.083885 -0.798473 0.340655 0.345033 6C 1pz -0.047053 0.002285 0.013602 0.011390 0.054080 0.046252 6C 1px 0.043575 0.036882 0.046499 0.061234 -0.057901 0.000971 6C 1py 0.052266 0.001494 -0.032479 -0.019059 -0.056562 -0.039837 6C 2pz 0.375599 -0.245054 0.208490 -0.386526 -0.225641 -0.236492 6C 2px 0.241768 -0.190783 -0.499032 0.495239 -0.109906 -0.118400 6C 2py -0.500235 0.266211 -0.122921 0.297265 0.329429 0.238849 6C 3pz 0.027005 0.131764 0.900149 -0.095115 -0.023699 0.866530 6C 3px 0.573813 0.438024 0.451858 0.697362 -0.547600 0.314111 6C 3py 0.116013 -0.301058 -1.188580 -0.081958 0.396294 -1.221923 6C 1dz2 -0.006556 0.001034 0.050326 0.121581 -0.125869 0.192527 6C 1dxz 0.028204 -0.002554 -0.069822 -0.117817 0.138878 -0.149962 6C 1dyz -0.088018 0.036018 -0.011024 -0.032891 0.041728 0.069224 6C 1dx2y2 -0.003635 -0.094336 -0.043099 0.140849 -0.011184 0.067331 6C 1dxy 0.033859 -0.033562 0.049631 -0.102992 0.076876 -0.104192 6C 2dz2 -0.024849 -0.059889 -0.280658 0.179775 0.130440 -0.256875 6C 2dxz 0.207611 -0.036336 0.299416 -0.153159 -0.258704 0.153345 6C 2dyz 0.030215 -0.077493 0.245223 0.067631 0.017851 -0.041027 6C 2dx2y2 -0.058127 0.312010 0.394139 -0.550336 0.171060 -0.149627 6C 2dxy -0.341184 -0.029298 -0.454666 0.728650 0.062699 0.208175 6C 1f0 -0.047781 0.030340 -0.111081 -0.042539 0.048192 0.027807 6C 1f+1 0.005434 0.111660 0.001702 -0.187166 0.059847 -0.115391 6C 1f-1 -0.074602 0.027795 -0.088754 -0.004919 0.051863 -0.046679 6C 1f+2 -0.017821 0.039304 -0.098575 -0.019209 0.047649 -0.085020 6C 1f-2 0.064035 0.028734 0.016811 -0.003876 -0.017902 0.010395 6C 1f+3 -0.023718 0.068452 0.075648 -0.009585 -0.087998 0.090449 6C 1f-3 -0.019004 -0.031584 -0.008666 0.140990 -0.043054 0.019169 7C 1s 0.002274 0.002987 0.000794 0.001837 0.005005 -0.003861 7C 2s 0.010278 0.014682 -0.000909 0.005635 0.017729 -0.012691 7C 3s -0.050187 -0.232646 0.136943 -0.245632 -0.436450 0.440962 7C 4s -0.126676 1.033423 -0.459033 1.261422 2.495495 -2.137523 7C 5s -1.284574 -0.723279 0.176802 0.289794 -0.691068 0.321840 7C 1pz -0.036569 -0.071214 -0.036157 -0.051353 -0.223694 0.055891 7C 1px -0.040258 -0.004740 0.004380 0.110692 0.065158 0.042590 7C 1py -0.046755 -0.054090 -0.015019 0.016411 -0.096976 0.055436 7C 2pz 0.474683 0.944294 0.984139 0.369156 2.883366 -1.199653 7C 2px 0.362169 0.376728 -0.181609 0.159136 0.148356 -0.371232 7C 2py 0.509073 0.709537 0.462614 0.276477 1.763927 -0.869454 7C 3pz -0.266658 -1.151684 0.744572 0.391597 0.209216 -0.820845 7C 3px -0.124683 0.134170 0.166755 0.988326 0.856220 0.052906 7C 3py -0.072369 -0.643190 0.652110 0.514353 0.701785 -0.525843 7C 1dz2 -0.053195 0.055330 0.089740 0.179917 0.176609 -0.016463 7C 1dxz 0.081500 0.009720 -0.099562 -0.098040 -0.140044 0.008660 7C 1dyz 0.051901 0.060553 0.021121 -0.065926 0.071986 0.039964 7C 1dx2y2 0.074637 0.112057 0.091246 -0.063715 0.043607 -0.003904 7C 1dxy -0.043506 -0.049402 -0.034708 0.066157 0.046480 -0.000066 7C 2dz2 0.412288 0.277431 -0.125067 -0.037977 0.420404 -0.500671 7C 2dxz -0.498366 0.019657 0.539423 0.028040 0.978102 -0.096887 7C 2dyz 0.055833 0.342632 0.123061 0.308167 0.871695 -0.614537 7C 2dx2y2 -0.387247 -0.358507 -0.359174 0.041210 -0.758404 0.329802 7C 2dxy -0.218990 -0.074697 0.144119 -0.088583 0.200396 0.023580 7C 1f0 -0.115040 -0.010255 -0.012862 0.071000 -0.008775 -0.026364 7C 1f+1 0.043255 -0.047113 -0.129398 -0.100799 -0.070243 0.018076 7C 1f-1 -0.047501 -0.054792 0.183466 0.094401 0.207555 -0.120589 7C 1f+2 0.047672 0.001982 -0.010204 -0.032204 0.049762 0.043253 7C 1f-2 0.109429 -0.014934 0.044798 0.043730 0.017547 -0.034023 7C 1f+3 0.009806 -0.030486 0.057344 0.072612 0.110859 -0.013398 7C 1f-3 -0.081183 -0.004848 -0.023591 0.044143 0.050349 0.004971 8C 1s 0.005194 -0.000152 0.000480 -0.001456 -0.000806 -0.003610 8C 2s 0.018102 -0.000210 0.001868 0.000287 -0.004754 -0.010221 8C 3s -0.016269 0.038390 0.030535 -0.268549 0.064213 -0.015133 8C 4s -0.660259 0.018350 0.074957 0.257667 0.347471 0.126915 8C 5s -0.231130 -0.545832 -2.466217 0.483679 0.276791 -1.573095 8C 1pz -0.030822 -0.015074 0.005128 -0.008791 0.065106 -0.036594 8C 1px -0.125578 -0.051663 0.008063 0.094728 0.005901 0.070256 8C 1py 0.022719 0.016305 0.005675 -0.049641 0.062333 -0.072041 8C 2pz 0.304790 0.195236 0.255758 -1.215299 0.088629 -0.302596 8C 2px 0.030265 -0.491730 -0.025060 1.604515 -0.819586 0.486125 8C 2py -0.632742 -0.152218 -0.021604 1.068039 0.222069 0.291026 8C 3pz -0.006367 0.118503 0.387055 0.073767 -0.164538 0.269610 8C 3px -0.037999 -0.046015 0.317343 0.063916 -0.097199 0.350784 8C 3py -0.126579 -0.108088 -0.454524 0.043123 0.020526 -0.180894 8C 1dz2 -0.052188 0.038521 -0.022044 -0.032718 0.010400 0.032416 8C 1dxz 0.049621 0.045265 0.001088 -0.176339 0.031567 -0.067367 8C 1dyz -0.068653 0.059643 -0.099169 -0.169625 0.157293 -0.040810 8C 1dx2y2 0.023239 -0.032896 0.051591 0.152039 -0.088097 0.090020 8C 1dxy -0.019579 -0.015187 -0.086231 0.037324 0.056600 -0.041662 8C 2dz2 -0.022376 -0.020820 -0.043264 0.145359 0.063265 0.002344 8C 2dxz -0.204410 -0.101185 0.170144 0.499570 -0.057700 0.114954 8C 2dyz 0.153736 -0.188641 0.302177 0.434217 -0.466195 0.217226 8C 2dx2y2 0.154831 0.032561 0.120929 -0.409351 0.101467 -0.204608 8C 2dxy 0.040494 0.137114 0.028063 -0.450566 0.096131 -0.136537 8C 1f0 0.045052 -0.033680 -0.022636 0.115060 -0.047842 0.000189 8C 1f+1 -0.003244 -0.048060 0.069269 0.166987 -0.095927 0.122982 8C 1f-1 -0.045443 0.021414 -0.014366 0.028646 0.025141 -0.021606 8C 1f+2 -0.033196 0.003462 -0.025737 -0.010670 0.055883 -0.004075 8C 1f-2 0.026064 0.033346 0.007764 -0.013494 -0.027432 -0.023959 8C 1f+3 -0.020504 -0.024574 0.037797 -0.001547 0.004109 0.008159 8C 1f-3 -0.011636 0.040830 -0.048955 -0.108894 0.054855 -0.012151 9C 1s 0.003095 -0.001258 0.001806 0.003962 0.000713 -0.000398 9C 2s 0.011422 -0.003881 0.004005 0.017672 -0.003173 0.000303 9C 3s 0.103773 0.151249 0.050651 -0.025259 0.505662 -0.330462 9C 4s -1.243074 -1.356793 -0.130893 -0.783557 -2.691130 1.885355 9C 5s 1.336433 1.839651 -1.669199 -0.792037 -0.727168 0.674896 9C 1pz -0.241527 -0.012224 -0.007885 -0.074350 -0.167937 0.111837 9C 1px 0.141075 0.012583 0.048218 -0.102867 -0.052005 -0.024673 9C 1py 0.179993 -0.129903 0.012981 -0.023402 0.004164 -0.044030 9C 2pz -0.669234 1.199455 0.428750 -0.060808 2.588833 -1.088452 9C 2px 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2C 1f+3 -0.028011 -0.031291 -0.041950 -0.004994 -0.055141 0.052421 2C 1f-3 0.004708 0.003510 0.031047 -0.023252 -0.007446 -0.036513 3C 1s 0.002793 0.002258 0.000030 -0.001276 0.001962 0.000876 3C 2s 0.005517 0.006472 0.000731 -0.006791 0.004867 0.004127 3C 3s 0.078667 -0.098528 0.023393 0.224530 0.049466 -0.081581 3C 4s 0.613359 0.518647 -0.462835 -0.847303 -0.299525 0.282720 3C 5s -2.488689 -0.861292 -0.852852 0.189488 1.115086 -0.527676 3C 1pz -0.051270 -0.137873 -0.058457 0.107788 0.006262 -0.001633 3C 1px 0.093633 -0.058638 -0.089589 0.053903 0.086208 0.007702 3C 1py 0.028067 -0.087640 -0.087339 0.000583 -0.031465 -0.032142 3C 2pz -0.622676 0.080677 -0.112058 -0.820974 -0.268244 0.103590 3C 2px 1.016879 -0.040489 -0.652759 0.445691 0.147464 0.276879 3C 2py 0.394068 -0.693140 -0.214478 1.633670 0.579382 -0.347566 3C 3pz -0.255872 -0.087320 -0.129471 0.029140 0.204961 -0.161836 3C 3px -0.207012 -0.040131 -0.101340 0.304063 0.340641 -0.031860 3C 3py 0.396260 0.171592 0.204863 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-0.042535 3C 1f+3 -0.011501 -0.102159 -0.111677 0.052754 0.034880 -0.007184 3C 1f-3 -0.086757 0.021139 0.064347 -0.012559 -0.051915 0.026588 4C 1s 0.002741 -0.002107 -0.006372 -0.003645 -0.000758 -0.002869 4C 2s 0.006410 -0.007847 -0.025112 -0.012621 -0.004794 -0.012071 4C 3s 0.171386 0.208270 0.629263 0.167020 -0.072933 0.185393 4C 4s -1.046884 -1.097962 -2.877788 -0.846382 0.596559 -0.640907 4C 5s 0.184470 -0.336105 0.797480 -0.016197 0.463826 0.679182 4C 1pz -0.016248 -0.021689 -0.132482 -0.061131 0.003680 -0.064939 4C 1px 0.020493 -0.012592 0.014740 0.057353 0.021937 0.049395 4C 1py 0.006506 -0.022685 -0.085435 -0.040362 0.008739 -0.017102 4C 2pz -0.457993 0.459181 1.958068 0.670414 -0.250690 0.431086 4C 2px -0.074353 0.032477 0.019356 -0.051463 -0.501902 -0.011233 4C 2py -0.301201 0.248399 1.190164 0.455538 -0.345375 0.323330 4C 3pz -0.440923 0.248209 0.031691 0.031130 -0.778238 -0.525118 4C 3px -0.142204 0.011572 0.020106 -0.291967 0.192831 0.205584 4C 3py -0.469868 0.132338 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4C 2dyz 0.436298 0.121929 -0.477969 0.021213 0.074140 -0.194811 4C 2dx2y2 0.054691 0.922878 -0.031416 -0.362868 -0.304791 0.203717 4C 2dxy -0.509649 0.510254 -0.373126 0.107129 -0.536023 0.478105 4C 1f0 -0.044846 -0.042562 -0.041537 0.043939 -0.065833 -0.021173 4C 1f+1 -0.106308 -0.213607 0.007947 0.058104 0.052450 -0.091348 4C 1f-1 0.124828 0.125725 0.000213 -0.071937 0.017184 0.039062 4C 1f+2 0.152261 0.130923 -0.028501 -0.067508 -0.018906 -0.050711 4C 1f-2 -0.093838 0.020833 -0.008070 0.033252 -0.088161 0.017638 4C 1f+3 0.064760 0.041062 0.009116 -0.024176 -0.020272 0.015600 4C 1f-3 -0.002651 -0.187584 0.101000 0.065836 0.122329 -0.030104 5C 1s 0.007749 -0.004056 -0.001677 0.002158 -0.012078 -0.001643 5C 2s 0.030014 -0.012676 -0.003709 0.010322 -0.045013 -0.006716 5C 3s -0.712878 0.708898 -0.250999 -0.059292 1.009525 0.057572 5C 4s 3.336929 -3.569555 1.105177 0.099133 -4.394460 0.024377 5C 5s -0.515877 -1.608203 0.080328 -1.695838 -0.005638 -0.125757 5C 1pz 0.145119 -0.070075 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0.019021 5C 2dyz -0.689520 0.715682 -0.601545 -0.017721 0.615501 0.005716 5C 2dx2y2 -0.586600 0.008702 -0.253162 -0.161010 0.486357 0.062355 5C 2dxy -0.522417 0.377871 0.737153 0.086695 0.598088 -0.478467 5C 1f0 0.010959 -0.060413 -0.149936 -0.050731 -0.041545 0.074904 5C 1f+1 -0.012170 0.155210 -0.021488 -0.003587 -0.000782 -0.020604 5C 1f-1 -0.000529 -0.139937 -0.006544 0.009537 0.140613 -0.001877 5C 1f+2 -0.038449 -0.029555 -0.009086 -0.048270 0.097803 0.001159 5C 1f-2 0.032187 -0.124601 0.153174 0.029839 -0.021611 -0.021380 5C 1f+3 -0.013266 0.042500 -0.025988 0.076600 0.054540 -0.014647 5C 1f-3 -0.004022 0.031808 0.026415 -0.053155 -0.069141 0.018194 6C 1s 0.000576 -0.008675 -0.006952 0.009588 -0.000032 0.000183 6C 2s 0.002426 -0.031355 -0.024054 0.035449 0.000855 0.001766 6C 3s -0.047779 0.293395 0.802075 -0.371818 -0.237352 0.122406 6C 4s 0.354921 -0.760851 -3.923978 1.631860 1.082651 -1.022480 6C 5s -0.669780 0.457438 -1.359092 -1.552193 0.579923 -0.471046 6C 1pz -0.014231 -0.012251 0.100369 -0.124145 0.041154 0.004021 6C 1px -0.073601 -0.015709 -0.015627 -0.091821 -0.033657 0.007996 6C 1py 0.032555 -0.036486 -0.065058 0.173541 0.034490 -0.033073 6C 2pz 0.666121 -0.558935 -1.193094 1.489203 -0.290159 -0.559423 6C 2px 0.413180 0.506910 -0.086113 0.877241 0.389327 -0.127361 6C 2py -0.825447 0.685771 1.188064 -1.885748 0.022095 0.752448 6C 3pz 0.287513 0.205748 -0.494591 0.073145 -0.350824 0.110866 6C 3px 0.540378 -0.096159 0.173103 -0.329145 0.080004 0.160732 6C 3py -0.033925 0.413450 0.316314 -0.342096 0.211915 0.055069 6C 1dz2 -0.042824 -0.066288 0.085303 -0.136359 0.069632 0.120178 6C 1dxz 0.044411 0.062985 0.004568 0.084722 0.228915 -0.092842 6C 1dyz -0.027259 0.120435 0.055612 -0.343515 -0.020813 -0.068629 6C 1dx2y2 0.017294 -0.010421 0.091126 -0.013228 0.053892 -0.054700 6C 1dxy 0.201925 -0.058922 0.014880 -0.039892 0.068085 -0.164861 6C 2dz2 0.062266 0.337885 0.055235 0.464445 -0.019986 -0.140571 6C 2dxz 0.278816 -0.600547 -0.357471 0.433581 -0.519440 -0.134100 6C 2dyz -0.092371 -0.409427 0.511035 -0.220908 -0.351165 0.207215 6C 2dx2y2 -0.188721 -0.242374 0.041823 -0.869245 -0.271234 0.095187 6C 2dxy -0.556207 0.919506 0.546095 -0.385547 0.164963 0.618944 6C 1f0 -0.141628 0.098552 0.040794 0.010979 0.001713 0.140596 6C 1f+1 0.028689 0.059001 -0.076043 -0.085822 -0.016523 -0.033528 6C 1f-1 -0.036364 -0.073232 0.050007 0.093226 0.149771 0.005967 6C 1f+2 0.009028 -0.072234 -0.019180 0.068960 0.039562 0.069628 6C 1f-2 -0.002226 -0.206225 0.085441 0.010754 -0.061818 -0.002981 6C 1f+3 -0.041596 -0.028028 -0.055855 -0.074009 0.088089 0.032434 6C 1f-3 0.027604 0.038745 0.022374 0.019504 -0.094241 0.023681 7C 1s 0.002283 -0.004314 -0.007729 0.002330 -0.000879 -0.003300 7C 2s 0.007476 -0.018131 -0.025157 0.009564 -0.001460 -0.011658 7C 3s 0.401517 0.791476 0.130103 -0.597162 -0.076937 0.430146 7C 4s -2.217211 -3.326045 -0.722325 2.579474 -0.146136 -1.954899 7C 5s -1.094269 -1.140285 -0.044939 0.540691 -0.157083 -0.532758 7C 1pz 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0.038067 -0.208697 0.181515 -0.090383 -0.159980 0.241593 2C 1f+2 0.024882 0.009925 -0.036409 -0.006559 0.011621 -0.058538 2C 1f-2 0.036068 -0.073125 0.092900 0.021044 -0.002054 0.082476 2C 1f+3 0.032695 -0.007410 0.081232 0.042834 -0.015959 0.007861 2C 1f-3 -0.008291 -0.084623 0.133467 -0.071231 -0.080567 0.077848 3C 1s 0.005046 0.002547 0.001578 -0.003290 0.005949 -0.001799 3C 2s 0.016481 0.005189 0.001561 -0.008688 0.026242 -0.005372 3C 3s 0.391732 -0.515887 0.359262 0.086091 -0.427819 0.355362 3C 4s -2.360492 3.682447 -1.350440 -0.605447 0.462173 -2.146305 3C 5s -2.093360 0.985615 -1.621610 0.113443 0.751884 0.677979 3C 1pz 0.046593 -0.142165 -0.000565 0.106863 0.004577 0.028861 3C 1px 0.180321 -0.001278 0.139730 -0.046417 -0.055590 0.009066 3C 1py -0.062203 0.194397 0.038486 -0.061990 0.004639 -0.068275 3C 2pz -1.573281 1.327289 -1.347689 -0.434805 1.856248 -1.000690 3C 2px -0.015014 0.994807 0.315864 -0.322444 0.195628 -1.373382 3C 2py 1.824508 -2.019765 1.450656 0.207268 -0.538181 1.366492 3C 3pz -0.378858 0.079746 -0.245757 -0.240452 0.127107 -0.004160 3C 3px -0.244830 0.425362 -0.384045 0.383714 -0.000808 0.023993 3C 3py 0.460252 -0.336910 0.310853 0.065886 -0.009867 0.146170 3C 1dz2 -0.089054 0.086617 0.034623 0.094212 -0.384154 -0.032882 3C 1dxz 0.087588 0.008396 0.115192 -0.062790 -0.040671 0.011972 3C 1dyz -0.034826 0.075249 0.033022 -0.028356 0.007960 -0.118817 3C 1dx2y2 0.029498 0.037150 -0.016673 -0.002054 -0.018414 0.014090 3C 1dxy -0.094716 -0.031639 -0.112605 0.001774 0.170713 -0.048040 3C 2dz2 -0.061893 -0.072309 -0.064550 -0.261997 0.421039 0.087716 3C 2dxz -0.528842 0.073964 -0.652558 0.161026 0.320645 -0.317022 3C 2dyz 0.544041 -0.956999 0.126616 0.351971 -0.103312 0.775158 3C 2dx2y2 0.520869 -0.409530 0.278178 0.237133 -0.209070 0.281736 3C 2dxy 0.707681 -0.150973 0.639035 -0.168358 -0.475026 0.382683 3C 1f0 0.212423 -0.036661 0.140995 -0.023140 -0.014507 0.123167 3C 1f+1 -0.041887 0.030267 -0.030271 -0.065800 0.150682 -0.082106 3C 1f-1 0.056787 -0.060701 0.082195 0.009928 -0.054391 0.092417 3C 1f+2 0.058259 -0.011122 0.050703 0.001018 -0.060296 0.057154 3C 1f-2 0.127703 -0.065693 0.058771 -0.006935 0.018778 0.095017 3C 1f+3 -0.237796 0.078246 -0.093654 0.015048 -0.055495 -0.118967 3C 1f-3 -0.040920 -0.126810 -0.086281 0.035107 0.183640 -0.029850 4C 1s -0.001791 0.005567 -0.002957 -0.004948 -0.000689 0.003918 4C 2s -0.005730 0.021939 -0.008276 -0.015846 -0.000202 0.012409 4C 3s 0.238795 -1.342795 0.336502 -0.059827 -0.719920 0.233864 4C 4s -1.153389 6.369121 -1.564023 0.544176 3.524672 -2.028640 4C 5s -0.483748 2.076154 -0.972240 -0.270919 0.709783 -0.631944 4C 1pz 0.005985 0.065114 0.045644 0.046195 0.026119 -0.080751 4C 1px -0.014612 -0.008050 0.007093 -0.013663 -0.030169 -0.035118 4C 1py -0.017170 0.003944 -0.049397 0.012300 0.015855 -0.010384 4C 2pz -0.030856 -2.136320 1.114949 -0.634484 -0.971004 1.839311 4C 2px 0.061749 -0.266629 0.227926 -0.080553 0.358002 0.504852 4C 2py 0.058242 -1.219169 0.974523 -0.345273 -0.405265 0.997484 4C 3pz 0.470297 -0.592670 0.835569 0.550730 0.639239 -0.012264 4C 3px -0.206019 -0.145378 -0.034064 -0.738037 -0.025075 0.207237 4C 3py 0.272475 -0.189596 0.674081 0.125345 0.552658 -0.266493 4C 1dz2 -0.042669 -0.087503 -0.002534 0.032479 -0.022665 0.314440 4C 1dxz -0.044814 0.025377 -0.131446 -0.014493 0.005088 0.153527 4C 1dyz 0.139286 -0.177111 0.285485 -0.114675 -0.160545 0.003934 4C 1dx2y2 -0.000109 -0.053889 -0.256334 -0.017054 -0.075103 0.056046 4C 1dxy -0.052659 -0.113262 0.041530 -0.064921 -0.160288 0.010813 4C 2dz2 -0.079206 0.621357 -0.199494 -0.203933 -0.014176 -1.118728 4C 2dxz 0.209657 0.332361 -0.006303 0.358690 0.450529 -0.296419 4C 2dyz -0.350930 1.457063 -0.751764 0.351320 0.759474 -0.654356 4C 2dx2y2 0.072572 0.049095 0.478367 0.147389 0.372133 0.147640 4C 2dxy 0.092964 0.617439 -0.127809 0.311912 0.786933 0.054419 4C 1f0 -0.019414 -0.143944 -0.102196 -0.051112 -0.094190 0.143993 4C 1f+1 -0.034146 -0.106402 -0.160339 -0.022924 -0.113405 0.124101 4C 1f-1 -0.014692 -0.177846 0.163780 -0.067383 -0.128699 0.153898 4C 1f+2 -0.075942 0.097826 -0.136883 0.036558 0.049388 0.021753 4C 1f-2 0.051389 -0.027206 0.039266 -0.016807 0.040045 0.051049 4C 1f+3 -0.001434 -0.009159 -0.005907 -0.031948 -0.074822 0.044470 4C 1f-3 0.053094 -0.133203 0.060573 -0.128605 -0.148517 -0.090070 5C 1s 0.000719 -0.008456 0.003301 0.001643 -0.005097 -0.006322 5C 2s 0.000926 -0.031448 0.009211 0.006916 -0.016214 -0.019022 5C 3s -0.403135 1.271270 -0.375164 -0.085058 0.282604 -0.354526 5C 4s 2.217237 -5.658561 2.086235 0.131526 -1.345998 2.592355 5C 5s 1.454663 -1.706774 1.025435 -0.502202 -0.559893 0.586948 5C 1pz 0.003655 -0.041815 0.004967 0.005360 0.036956 0.053636 5C 1px 0.019239 0.003004 0.020642 -0.019187 -0.005339 0.030698 5C 1py -0.013113 0.022280 -0.024270 -0.016908 0.075131 -0.064772 5C 2pz -1.336282 1.204933 -0.829133 -0.362185 0.354115 -0.850940 5C 2px -0.832943 -0.028427 -0.379938 -0.191203 0.377949 -1.157979 5C 2py 1.693370 -1.233613 1.077946 0.508975 -1.046149 1.222201 5C 3pz -0.711316 0.535299 -0.825186 0.201133 0.092475 0.353301 5C 3px -0.175811 0.012241 -0.065729 -0.770726 0.008312 -0.010266 5C 3py 0.965689 -0.296977 1.055015 0.127331 -0.279641 -0.667481 5C 1dz2 -0.112422 -0.010759 0.024222 0.104276 -0.280710 0.054110 5C 1dxz -0.100348 0.036653 -0.097533 -0.038871 -0.251885 0.026487 5C 1dyz 0.229570 -0.149946 0.095083 -0.042110 0.150944 0.202694 5C 1dx2y2 0.095012 0.175794 0.108557 0.047527 -0.339192 0.105721 5C 1dxy 0.037076 -0.089436 0.007560 0.020146 -0.125969 0.007705 5C 2dz2 0.140046 0.413424 -0.009514 -0.311834 0.423211 0.033134 5C 2dxz 0.488428 -0.538371 0.424146 0.280556 0.046727 0.044112 5C 2dyz -0.790600 0.911234 -0.559584 0.142678 0.116173 -1.124464 5C 2dx2y2 -0.363939 -0.396821 -0.502592 0.022837 0.760253 -0.624596 5C 2dxy -0.608830 0.938957 -0.411956 -0.359069 0.392561 -0.000199 5C 1f0 0.127999 -0.014544 0.055455 0.028431 -0.079978 0.003121 5C 1f+1 -0.020875 0.143406 0.036349 0.037460 -0.143775 -0.023901 5C 1f-1 0.130669 -0.098363 0.056587 -0.015522 0.161489 0.033971 5C 1f+2 0.170598 -0.004644 0.094657 -0.046864 -0.061102 0.075518 5C 1f-2 0.073237 -0.040751 0.053011 -0.078836 0.066903 0.147614 5C 1f+3 -0.027369 0.133426 -0.057694 -0.081387 0.112015 -0.108580 5C 1f-3 0.010892 -0.057179 -0.007542 0.036323 -0.094199 0.063999 6C 1s 0.006893 -0.000786 0.011609 0.001057 -0.005642 -0.003615 6C 2s 0.021596 -0.000476 0.043160 0.000550 -0.018118 -0.012177 6C 3s -0.581889 0.486035 -1.254340 0.082610 0.130912 0.471222 6C 4s 2.500339 -3.071911 5.053633 -0.145871 -0.447013 -1.882281 6C 5s 1.814865 -1.716217 0.553144 0.635344 -0.209602 -0.105557 6C 1pz -0.004365 0.034079 -0.030974 0.019499 -0.038845 -0.020836 6C 1px -0.042332 0.014008 0.027980 -0.001523 0.001392 -0.011582 6C 1py -0.006764 -0.042711 0.016883 0.014825 -0.051525 -0.025909 6C 2pz 0.940757 -1.627532 0.803971 -0.172304 -0.216147 -0.351300 6C 2px 0.606027 -0.738339 -0.575225 -0.388824 -0.251351 -0.248354 6C 2py -1.090234 1.996839 -0.700619 0.076383 0.748896 0.670097 6C 3pz 1.329171 -1.019372 -0.023919 0.299773 -0.056968 0.054999 6C 3px 0.179621 -0.360730 0.057446 -0.534698 -0.272391 -0.004523 6C 3py -1.419130 1.467115 0.104740 -0.180708 0.578230 -0.276751 6C 1dz2 -0.087389 0.071074 0.022067 0.064652 -0.228515 -0.120464 6C 1dxz -0.055153 0.162229 -0.002407 0.100016 -0.171058 -0.072426 6C 1dyz 0.067874 -0.239488 0.030431 -0.047800 0.175251 -0.006145 6C 1dx2y2 -0.033148 -0.122961 -0.259666 0.100764 -0.284719 -0.054916 6C 1dxy -0.049668 -0.069933 0.127497 0.073940 -0.082994 -0.030256 6C 2dz2 0.116697 -0.077100 -0.534967 -0.021454 0.372337 0.248497 6C 2dxz 0.314425 -0.787184 0.502175 -0.075236 -0.012767 0.002211 6C 2dyz -0.578167 0.936548 -0.431358 0.068854 -0.187278 0.385809 6C 2dx2y2 -0.246418 0.570621 0.827881 -0.238328 0.568973 0.087450 6C 2dxy -0.305468 0.870823 -1.043705 -0.055319 0.387928 0.149709 6C 1f0 -0.035782 0.124445 0.005844 -0.012010 0.084068 0.021452 6C 1f+1 0.019839 0.010958 0.160011 -0.042979 0.166246 -0.052005 6C 1f-1 -0.091390 0.144076 -0.027670 0.055104 -0.148173 -0.036116 6C 1f+2 -0.087125 0.164464 0.087917 -0.051530 0.016224 0.038646 6C 1f-2 -0.064941 0.087374 0.050234 -0.004055 -0.098763 0.015871 6C 1f+3 -0.017742 -0.085406 0.123498 0.001316 -0.070900 -0.106906 6C 1f-3 -0.001931 0.000040 -0.054078 0.008337 0.088712 0.016232 7C 1s -0.003209 0.003338 -0.009324 0.001012 0.003227 -0.001282 7C 2s -0.014942 0.009181 -0.031952 0.000919 0.011451 -0.006364 7C 3s 0.896334 -0.300506 0.865083 0.785012 -0.255192 -0.056562 7C 4s -4.083365 1.650428 -3.508193 -3.911196 1.039196 -0.175452 7C 5s -0.441882 1.356082 -1.549858 -0.941999 0.255642 0.231658 7C 1pz 0.054224 0.026097 -0.004614 0.024530 0.005408 0.098869 7C 1px -0.023873 -0.015835 0.004517 -0.015539 0.017369 0.031094 7C 1py 0.001947 -0.052695 -0.015513 0.040017 0.003586 -0.017958 7C 2pz -0.521683 1.321869 -0.905432 -1.348497 0.071260 -1.490131 7C 2px 0.483258 0.270473 -0.324120 -0.342871 -0.406259 0.164859 7C 2py -0.054308 1.054602 -0.640321 -0.999133 -0.115626 -0.441946 7C 3pz 0.651460 1.444465 -1.285348 0.404350 0.090168 -0.547830 7C 3px 0.129877 -0.098392 0.123115 -0.445585 -0.106005 -0.226224 7C 3py 0.386283 1.011428 -0.617040 0.202908 -0.019553 -0.383950 7C 1dz2 -0.024950 -0.049968 -0.016965 -0.047665 -0.013499 0.216421 7C 1dxz -0.005018 0.043682 -0.049112 -0.097874 -0.048156 0.316077 7C 1dyz 0.080354 -0.255616 0.039429 0.259207 0.037422 -0.253432 7C 1dx2y2 0.130204 0.194111 0.044599 -0.051131 -0.062678 0.131864 7C 1dxy 0.130390 0.026546 -0.037800 0.086196 -0.049284 -0.042979 7C 2dz2 0.099139 0.456937 -0.393826 -0.114554 -0.068239 -0.393411 7C 2dxz -0.393867 0.160078 0.136852 -0.044158 0.342832 -1.207949 7C 2dyz -0.651357 0.779410 -0.703125 -1.047453 0.034130 0.019919 7C 2dx2y2 -0.415095 -0.576928 0.049423 -0.131565 0.144061 0.219879 7C 2dxy -0.761315 -0.006689 -0.014130 -0.459723 0.328604 -0.190482 7C 1f0 -0.073856 -0.087198 -0.067859 -0.055705 0.019642 -0.122896 7C 1f+1 -0.112696 -0.147085 -0.033735 -0.040729 0.049811 -0.022899 7C 1f-1 -0.000877 0.166919 -0.021272 -0.157965 0.005013 -0.039155 7C 1f+2 0.047812 -0.101099 0.069215 0.150024 0.060285 -0.210371 7C 1f-2 0.016170 0.046882 -0.022665 -0.016913 -0.043213 0.010168 7C 1f+3 -0.027636 0.011021 0.020717 -0.000646 0.071147 -0.034983 7C 1f-3 -0.163993 0.007358 -0.027553 -0.161473 0.017949 0.107860 8C 1s 0.000944 -0.003458 -0.005203 -0.000172 0.004614 0.002835 8C 2s 0.003738 -0.008393 -0.012485 -0.007164 0.020641 0.008483 8C 3s 0.364038 -0.532662 0.375225 0.076175 -0.289468 -0.263323 8C 4s -2.060844 2.551072 -3.093524 0.899591 -0.007225 1.273243 8C 5s -3.220421 2.512928 0.230293 -0.369054 0.936118 -0.069807 8C 1pz -0.053962 0.039366 -0.181895 0.114746 0.024331 0.045530 8C 1px -0.144350 0.179629 0.094288 -0.034113 0.055513 0.029698 8C 1py 0.110999 -0.002801 0.214312 -0.106940 0.007434 -0.071965 8C 2pz 1.136056 -2.053623 0.798942 0.391317 -1.483951 -0.786762 8C 2px 0.302701 0.170758 0.950460 -0.657684 0.136033 -0.586313 8C 2py -1.651333 2.385400 -1.329252 0.111262 0.223842 0.674787 8C 3pz 0.340941 -0.510755 -0.015625 -0.125068 -0.267475 0.046690 8C 3px 0.400600 -0.387317 0.129160 0.397735 0.152490 0.024569 8C 3py -0.519716 0.589441 -0.053071 0.023804 -0.016115 0.042911 8C 1dz2 -0.104344 0.031566 -0.028531 0.129789 -0.350865 -0.078221 8C 1dxz 0.097181 -0.138614 -0.081111 0.082991 -0.019212 -0.005284 8C 1dyz -0.087325 0.002330 -0.051507 0.077235 -0.014997 0.055527 8C 1dx2y2 -0.044758 0.006122 -0.047296 -0.003699 -0.012900 -0.003678 8C 1dxy -0.052827 0.147133 0.098735 -0.090582 0.140255 0.035100 8C 2dz2 0.053395 0.122101 -0.025869 -0.017204 0.503732 0.010388 8C 2dxz -0.382842 0.823257 0.323564 -0.318252 0.190371 0.083041 8C 2dyz 0.398519 -0.536011 0.860336 -0.426115 0.030962 -0.400817 8C 2dx2y2 0.336577 -0.635886 0.280939 -0.087029 -0.199424 -0.084413 8C 2dxy 0.427566 -0.915115 -0.254757 0.338354 -0.316290 -0.144173 8C 1f0 -0.073408 0.249118 0.066099 -0.027418 -0.011417 0.034380 8C 1f+1 -0.022686 -0.054242 0.001945 0.019317 -0.105179 -0.069800 8C 1f-1 -0.018995 0.111011 0.001009 -0.034432 0.017978 0.026694 8C 1f+2 0.015443 0.086718 0.002372 -0.037017 0.037586 0.034643 8C 1f-2 -0.079922 0.126463 0.005928 0.023364 -0.027790 0.000761 8C 1f+3 0.079417 -0.238160 -0.008628 -0.025834 0.065104 -0.003633 8C 1f-3 -0.012220 -0.063944 -0.185742 0.108795 -0.140720 -0.051860 9C 1s -0.001347 -0.001145 0.005079 0.000842 -0.000131 0.003882 9C 2s -0.006181 -0.006812 0.017835 -0.000056 -0.001003 0.015983 9C 3s -0.251217 0.343547 -0.471947 -0.415486 0.063166 -0.283811 9C 4s 2.110019 -1.669949 2.053473 2.588744 -0.366855 0.762378 9C 5s -1.314978 -2.281436 2.391651 0.244731 -0.226433 0.920289 9C 1pz 0.149014 0.021653 0.110521 0.137923 -0.026558 0.090599 9C 1px -0.052279 -0.071088 0.069916 -0.031132 -0.014782 -0.036838 9C 1py 0.004327 -0.075234 0.078549 0.124787 -0.002954 -0.027669 9C 2pz -0.883834 1.953448 -1.781749 -1.886102 0.233731 -0.860805 9C 2px 0.007711 0.109415 -0.223169 -0.774241 -0.397096 0.569004 9C 2py -0.820359 0.169284 -0.999651 -1.067456 0.180650 -1.349139 9C 3pz 0.155208 0.553095 -0.433299 -0.192840 -0.035023 -0.251535 9C 3px -0.096089 0.294422 -0.136520 0.208132 0.075996 0.158126 9C 3py -0.031705 0.320158 -0.238086 -0.107323 0.029878 -0.015926 9C 1dz2 -0.007409 0.076966 -0.069557 -0.088425 -0.043271 0.086864 9C 1dxz 0.019235 0.096444 -0.047438 0.022773 0.017570 0.002431 9C 1dyz 0.021211 -0.082061 -0.045756 -0.048452 0.010354 -0.224696 9C 1dx2y2 -0.021143 -0.038745 0.051576 -0.013862 -0.011286 0.057029 9C 1dxy 0.029348 0.145750 0.008037 -0.122205 -0.051650 0.158341 9C 2dz2 0.370049 -0.466079 0.372337 0.757213 0.014881 0.215488 9C 2dxz -0.237834 -0.432598 0.267818 -0.171989 -0.007475 0.019857 9C 2dyz 0.381470 -0.396920 0.454182 0.817847 -0.043685 0.486212 9C 2dx2y2 0.122752 0.487475 -0.188797 -0.082257 0.004283 -0.209074 9C 2dxy -0.104557 -0.225092 0.095155 0.049098 0.052752 -0.285166 9C 1f0 -0.040550 -0.014044 -0.018721 -0.045215 -0.022513 0.022615 9C 1f+1 -0.026984 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0.042531 0.020943 3C 1dyz -0.132228 0.139439 0.002003 0.076881 -0.167335 0.046845 3C 1dx2y2 0.029162 -0.079242 -0.037658 0.000006 -0.026584 -0.029061 3C 1dxy 0.000398 0.042248 -0.033579 0.001367 -0.003947 0.024190 3C 2dz2 0.091085 -0.043255 0.097109 -0.200086 0.088343 0.061718 3C 2dxz 0.168352 0.028806 -0.473128 0.256514 -0.329668 0.195692 3C 2dyz 0.932005 -1.413077 -0.505259 -0.230807 0.796369 -0.284124 3C 2dx2y2 0.219986 -0.128207 -0.094849 -0.008688 0.257257 0.112691 3C 2dxy -0.116593 -0.404649 0.402607 -0.290613 0.487292 -0.156106 3C 1f0 0.030584 -0.169107 0.048509 -0.076411 0.071237 0.011107 3C 1f+1 -0.144425 0.040138 0.025659 -0.044786 0.049232 0.099949 3C 1f-1 0.065208 -0.108285 -0.058180 0.019476 -0.066919 0.005899 3C 1f+2 0.047052 -0.109950 0.014167 0.051074 -0.036936 -0.019596 3C 1f-2 0.003763 -0.084021 0.074635 -0.122703 0.127092 -0.037891 3C 1f+3 -0.035447 0.184740 -0.029368 0.069334 -0.125963 -0.074277 3C 1f-3 0.039834 -0.080223 -0.171377 0.031333 -0.045919 0.184125 4C 1s 0.005844 0.003207 0.005749 0.004338 -0.002146 -0.004100 4C 2s 0.019321 0.006182 0.019278 0.015010 -0.006452 -0.015739 4C 3s 0.452032 0.976102 -0.385562 -0.404796 0.243371 0.977992 4C 4s -2.340138 -4.744728 1.267115 1.488292 -1.220099 -4.783646 4C 5s -0.547779 -0.586170 0.089600 0.339745 -0.144337 -0.645684 4C 1pz 0.012170 -0.029302 0.024736 -0.026915 -0.016934 -0.051474 4C 1px 0.023525 -0.003934 -0.008211 -0.000469 -0.022260 0.003148 4C 1py -0.023424 -0.008279 -0.053123 -0.020780 -0.006077 0.020442 4C 2pz 0.018245 0.468180 -0.897758 0.048998 1.710905 2.076475 4C 2px 0.081333 -0.568954 0.962852 1.518916 0.225700 0.383664 4C 2py 0.176703 -0.035123 0.157867 0.679525 0.980654 1.107229 4C 3pz -1.214476 -1.881617 -0.355157 0.022310 0.600852 -0.312867 4C 3px -0.391195 -0.791917 0.020260 -0.028898 0.011581 -0.182180 4C 3py -1.045762 -1.025994 -0.191878 0.232721 0.496863 -0.175508 4C 1dz2 -0.044748 0.007921 -0.082119 0.137143 0.167592 0.211115 4C 1dxz -0.223831 -0.007834 -0.236886 -0.187115 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35O 1py 0.014163 0.016799 0.026372 0.113200 0.043447 -0.003242 35O 2pz 0.016977 -0.179654 0.054279 -0.195505 0.023059 0.052193 35O 2px -0.496343 -0.181073 -0.291859 -1.377880 -0.480313 -0.347761 35O 2py -0.232369 -0.086297 -0.222337 -0.598626 -0.272454 -0.069989 35O 3pz 0.114242 0.154666 -0.191880 0.531468 0.578685 0.144648 35O 3px -0.103437 -0.090251 -0.093506 -0.439953 -0.059593 0.336554 35O 3py 0.148487 -0.088816 -0.069301 0.148386 0.303455 0.160776 35O 1dz2 0.000218 -0.004698 0.001126 0.005877 -0.002485 -0.001783 35O 1dxz 0.000362 0.001170 0.002040 0.004863 0.002103 0.002609 35O 1dyz -0.004242 -0.001330 0.006084 -0.000783 0.002560 -0.001872 35O 1dx2y2 -0.002101 -0.002465 -0.002186 -0.011013 -0.003537 0.001922 35O 1dxy 0.000872 -0.004885 0.003749 -0.015827 -0.001697 -0.001067 35O 2dz2 0.035835 -0.049159 0.047536 0.064612 -0.018328 0.016748 35O 2dxz 0.062439 -0.031000 0.063186 0.014962 -0.026748 -0.025258 35O 2dyz -0.053939 -0.043307 0.081024 0.014131 -0.032798 0.036660 35O 2dx2y2 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35O 1f-1 0.020634 0.000849 0.002099 0.011014 0.001218 0.012123 35O 1f+2 0.009125 0.003437 -0.007999 -0.010894 -0.020834 -0.035069 35O 1f-2 -0.002483 0.003457 0.007261 -0.005758 -0.006332 -0.003382 35O 1f+3 0.019391 0.014512 -0.033939 0.019208 -0.004922 -0.020726 35O 1f-3 -0.001652 -0.018940 0.000112 -0.012241 -0.010349 0.016959 504 505 506 507 508 509 3.28449 3.30484 3.31947 3.32969 3.33046 3.33570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.001170 -0.000504 0.000229 -0.007591 0.017474 0.006425 0Cr 2s 0.019334 -0.001384 0.002116 -0.019238 0.036871 0.006268 0Cr 3s 0.048786 -0.009926 0.006969 -0.144833 0.318929 0.105873 0Cr 4s -0.391260 0.004814 -0.028263 0.238748 -0.632684 -0.035572 0Cr 5s 2.988167 0.097988 0.079262 0.843771 1.731210 -1.844447 0Cr 6s -0.111538 0.041302 -0.039752 0.007105 0.133753 0.117935 0Cr 1pz 0.015157 0.006461 -0.001483 0.003297 -0.007085 -0.013360 0Cr 1px -0.015805 0.001829 0.004566 -0.017850 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-0.029440 -0.121685 -0.094698 5C 1f+1 0.007080 0.237141 -0.028065 -0.038542 0.187128 -0.022228 5C 1f-1 0.022161 0.102434 -0.017773 0.085591 0.168857 0.023658 5C 1f+2 0.091018 -0.017827 -0.023064 0.070611 -0.025522 -0.042326 5C 1f-2 0.188592 -0.175260 -0.069547 -0.078397 0.042944 -0.039362 5C 1f+3 -0.084350 0.110904 -0.117324 -0.139899 -0.066394 -0.095266 5C 1f-3 -0.019007 -0.086487 0.109661 0.049916 -0.092684 0.096337 6C 1s 0.002354 0.007448 -0.002687 -0.005771 -0.000605 -0.002700 6C 2s 0.008039 0.023169 -0.012653 -0.014450 0.000133 -0.007611 6C 3s -0.690212 0.162470 0.422425 -0.279116 -0.020572 0.189541 6C 4s 3.729345 -0.506863 -1.278576 1.963589 -0.318677 -1.611550 6C 5s 1.228942 -1.170937 0.856167 -0.517206 -0.098238 0.192099 6C 1pz 0.001085 -0.031156 0.012265 -0.064267 0.015179 -0.006507 6C 1px -0.054879 0.013326 -0.013364 0.030592 0.020152 -0.005987 6C 1py -0.005965 0.024496 -0.030845 0.063639 0.064974 -0.001780 6C 2pz 0.653775 0.897352 0.144666 1.208338 -0.479979 -1.139814 6C 2px 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0.005544 510 511 512 513 514 515 3.34312 3.34740 3.35939 3.36360 3.37102 3.37733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000666 0.007151 -0.005827 0.006402 -0.038620 0.004374 0Cr 2s 0.002986 0.016188 -0.016211 0.010813 -0.083126 0.008074 0Cr 3s 0.014806 0.132198 -0.112955 0.112305 -0.707582 0.077718 0Cr 4s -0.048709 -0.290170 0.266139 -0.191412 1.433271 -0.159443 0Cr 5s 0.356008 1.021963 -0.670423 0.425892 -3.746648 0.560615 0Cr 6s 0.082859 -0.039551 0.081075 -0.004357 0.009869 -0.057616 0Cr 1pz -0.005375 0.001461 -0.012597 0.011224 -0.002454 -0.005097 0Cr 1px -0.002781 -0.002754 -0.007932 0.007845 -0.002563 0.002216 0Cr 1py -0.001239 -0.007483 0.005309 -0.008226 -0.003274 -0.014391 0Cr 2pz 0.023577 -0.007645 0.061969 -0.051381 0.015913 0.025338 0Cr 2px 0.013281 0.014536 0.037081 -0.035263 0.015263 -0.009403 0Cr 2py 0.002300 0.033634 -0.017401 0.037719 0.012777 0.067315 0Cr 3pz -0.028101 0.060224 -0.171399 0.168263 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-0.023064 -0.054345 2C 1dz2 -0.023571 -0.012087 0.019061 0.050538 0.003393 -0.095038 2C 1dxz -0.028151 0.022691 0.026996 0.009909 -0.007041 -0.042261 2C 1dyz 0.064624 0.028369 -0.147129 -0.077541 0.010567 0.048367 2C 1dx2y2 -0.025793 -0.043959 0.011386 -0.004324 -0.000056 -0.009271 2C 1dxy -0.177766 0.027961 0.004648 -0.115918 0.005246 -0.156776 2C 2dz2 -0.019328 -0.168454 -0.154445 0.145776 -0.163040 -0.048119 2C 2dxz -0.070735 0.037441 -0.291148 -0.182434 -0.203074 -0.094989 2C 2dyz 0.034662 -0.246920 -0.258035 0.097468 -0.196643 -0.004648 2C 2dx2y2 -0.021986 0.217068 0.245836 -0.042469 0.149051 0.140642 2C 2dxy -0.240607 0.183813 0.040573 -0.068038 -0.098181 -0.118111 2C 1f0 0.022300 0.021149 -0.095648 -0.027557 0.026529 0.032766 2C 1f+1 0.054449 0.039400 0.023875 -0.037036 -0.034489 -0.015050 2C 1f-1 0.020414 0.000319 -0.162768 -0.047874 -0.033996 -0.016400 2C 1f+2 0.060391 0.020948 0.070602 -0.012918 0.032398 0.065083 2C 1f-2 0.083024 -0.076581 -0.143757 0.033574 -0.025561 0.164084 2C 1f+3 -0.181381 0.148149 0.125873 -0.051241 -0.088374 -0.221597 2C 1f-3 -0.032030 -0.079036 -0.032350 0.073364 -0.030914 -0.017075 3C 1s 0.001096 0.006404 -0.005172 0.010561 0.004059 0.011306 3C 2s 0.000734 0.021697 -0.021395 0.040010 0.017405 0.039447 3C 3s 0.032476 -0.079916 0.244868 -0.293906 -0.088415 -0.242631 3C 4s -0.251248 -0.467598 -0.077465 -0.546209 -1.225302 -0.573014 3C 5s 0.007510 0.805289 -0.034439 1.739875 -0.213156 1.582088 3C 1pz -0.107190 -0.022276 -0.027148 0.041341 0.084509 0.015260 3C 1px -0.117087 0.080061 -0.041271 0.015760 0.016238 0.155457 3C 1py -0.047876 0.006058 -0.020704 -0.103046 -0.032658 0.062778 3C 2pz -0.451574 -0.268778 -0.517969 0.119866 -0.165932 -0.061041 3C 2px -0.289429 0.233515 -0.556369 0.732278 -0.410060 0.293679 3C 2py -0.065264 -0.138556 0.220978 -0.522785 0.667442 -0.358860 3C 3pz 0.010918 0.056525 -0.096988 0.447992 -0.125065 0.201928 3C 3px 0.040642 0.028434 0.296555 -0.529400 -0.126168 -0.208721 3C 3py 0.155155 -0.088526 -0.003592 -0.279748 0.025500 -0.328479 3C 1dz2 -0.114507 0.086150 0.050553 -0.190991 -0.046708 0.130537 3C 1dxz 0.055216 -0.103217 0.038693 0.059102 -0.039167 -0.167997 3C 1dyz 0.049443 0.006682 0.017758 -0.063874 -0.019747 -0.031646 3C 1dx2y2 -0.087474 0.024536 -0.076304 0.110341 0.095248 0.187093 3C 1dxy 0.108106 -0.044169 0.036192 0.053795 -0.045343 -0.130712 3C 2dz2 -0.054299 0.028187 -0.121367 -0.118061 0.023593 -0.000602 3C 2dxz -0.048206 0.092689 -0.129038 0.229935 -0.202248 0.041336 3C 2dyz -0.010431 -0.034779 0.115061 0.044214 0.146275 -0.092300 3C 2dx2y2 0.014053 0.081955 -0.021773 -0.086375 0.237632 -0.026457 3C 2dxy 0.308861 0.111012 0.239689 -0.256622 0.140929 -0.025692 3C 1f0 0.012083 0.053095 0.016202 -0.104567 0.053772 0.018410 3C 1f+1 0.151211 0.211360 0.034325 -0.123738 -0.044840 0.141026 3C 1f-1 -0.041504 0.112820 -0.008435 -0.170545 -0.028821 0.155010 3C 1f+2 0.160003 -0.219900 0.096055 0.160273 -0.025286 -0.353013 3C 1f-2 -0.017271 0.070706 0.001432 -0.095051 0.080409 0.140441 3C 1f+3 -0.172897 -0.072871 -0.055978 -0.073327 -0.025873 0.007449 3C 1f-3 0.024205 0.260675 -0.063023 -0.123792 -0.028915 0.227743 4C 1s 0.001845 -0.000063 0.000098 0.003687 0.001071 0.002240 4C 2s 0.006830 0.004166 -0.002362 0.009315 0.003836 0.008550 4C 3s -0.213488 -0.193991 0.235334 0.061676 -0.189432 -0.111188 4C 4s 1.016769 1.607586 -0.585947 -0.449739 1.092719 0.603615 4C 5s -0.375978 -0.167943 0.613345 -0.190710 0.564932 0.107946 4C 1pz -0.040138 0.055213 0.020886 -0.059741 0.016396 -0.011250 4C 1px -0.035320 0.015919 0.071970 0.021990 -0.033347 -0.037776 4C 1py -0.007350 -0.005339 0.025612 -0.003649 0.001889 0.015468 4C 2pz 0.354225 -0.745517 -0.895735 0.370851 -0.433196 -0.068395 4C 2px -0.076625 0.213286 -0.536746 -0.188577 -0.327876 0.026990 4C 2py -0.007430 -0.013357 -0.550483 0.006785 -0.412762 -0.238807 4C 3pz 0.414300 0.358937 0.513110 -0.658141 -0.012505 -0.463772 4C 3px -0.459403 0.119281 -0.251043 -0.538818 0.542308 -0.200170 4C 3py 0.015374 0.100927 -0.027261 -0.616914 0.149032 -0.240142 4C 1dz2 0.071752 -0.129015 -0.143909 -0.004141 -0.061614 0.001852 4C 1dxz -0.062032 -0.196432 -0.093518 -0.081256 0.133675 -0.021627 4C 1dyz -0.052673 0.154934 -0.104619 -0.019445 -0.061622 -0.050149 4C 1dx2y2 0.061447 0.043456 0.013970 0.088189 -0.002156 0.034717 4C 1dxy 0.147284 0.009957 -0.046587 0.008839 0.101186 0.102297 4C 2dz2 0.028775 -0.063919 1.018237 0.206294 0.631412 0.380102 4C 2dxz -0.616036 0.816345 0.660410 -0.128386 -0.401683 -0.003645 4C 2dyz -0.214032 0.072734 0.863630 -0.036175 0.384234 0.124454 4C 2dx2y2 0.105279 -0.032362 -1.006023 -0.164399 -0.282977 -0.280362 4C 2dxy -0.032528 0.341281 -0.330326 -0.360914 -0.320233 -0.091005 4C 1f0 0.133428 -0.064936 0.039040 0.019296 0.031866 0.091873 4C 1f+1 -0.146031 0.075630 0.163955 0.011184 -0.002648 -0.022522 4C 1f-1 -0.068502 -0.014092 0.014057 0.077399 -0.052266 -0.058191 4C 1f+2 -0.010171 -0.086675 -0.061777 0.028046 -0.052056 -0.070557 4C 1f-2 0.101815 -0.115010 -0.155035 -0.073516 0.079952 0.146692 4C 1f+3 0.013190 0.070561 0.086307 -0.122137 0.020476 -0.100662 4C 1f-3 0.006833 -0.063510 0.075280 0.083630 -0.038432 0.026357 5C 1s -0.000442 -0.001643 0.001650 -0.004406 -0.000355 -0.003039 5C 2s -0.003461 -0.003254 0.005784 -0.011828 -0.001205 -0.007320 5C 3s 0.096518 -0.010545 -0.268316 0.114198 0.042991 0.177232 5C 4s -0.280338 0.307920 1.478887 -0.534272 0.026217 -0.644892 5C 5s 0.461211 -0.265753 0.109774 -0.483379 0.526589 -0.471498 5C 1pz -0.040427 0.042761 -0.039560 0.016604 0.043705 0.103680 5C 1px 0.024151 0.013863 0.019976 -0.023378 -0.018060 -0.008630 5C 1py -0.020981 -0.029846 0.018011 -0.100938 -0.022832 -0.059672 5C 2pz -0.092044 -0.333940 0.139492 -0.040724 -0.577816 -0.430671 5C 2px -0.244922 -0.038832 -0.478918 1.016393 -0.477061 -0.028026 5C 2py 0.308622 -0.056263 0.087681 0.335455 0.606830 0.012409 5C 3pz 0.098410 0.500529 0.485392 0.227451 -0.278189 0.563241 5C 3px -0.329384 -0.003935 -0.390827 1.531996 0.998623 1.226929 5C 3py -0.103816 -0.297589 -0.273195 -0.805462 0.303032 -0.573238 5C 1dz2 0.114409 -0.085808 0.077053 0.185511 -0.123667 -0.044223 5C 1dxz -0.172743 -0.078819 -0.070736 0.028742 0.121407 0.109928 5C 1dyz 0.065491 0.006525 -0.039614 -0.022381 0.163212 0.049468 5C 1dx2y2 0.023562 -0.053175 0.143183 0.019078 0.049649 0.021498 5C 1dxy -0.032411 0.046054 -0.017595 -0.080378 -0.117519 -0.049237 5C 2dz2 0.339615 -0.043846 0.083909 -0.376241 0.381157 -0.172984 5C 2dxz 0.021711 0.088829 -0.308518 0.009009 0.322228 -0.023179 5C 2dyz -0.324032 0.006219 -0.338993 0.484078 -0.572712 0.022435 5C 2dx2y2 -0.496962 0.004334 -0.389305 0.708762 -0.701291 -0.326772 5C 2dxy -0.393739 -0.184205 0.082032 -0.488714 0.079810 0.122114 5C 1f0 0.203210 0.084278 0.089723 0.051174 -0.058939 0.028646 5C 1f+1 -0.082670 0.195888 -0.067141 -0.167275 0.079310 0.320133 5C 1f-1 -0.145864 0.124528 -0.102605 -0.160171 0.103691 0.169359 5C 1f+2 -0.055028 -0.186280 -0.036323 0.126748 0.015062 -0.136177 5C 1f-2 0.095854 0.061638 0.070790 -0.023807 -0.114426 0.017870 5C 1f+3 0.182253 -0.033370 0.039625 0.073809 -0.013317 -0.028605 5C 1f-3 0.049571 0.153821 0.071765 -0.016213 -0.012165 0.161985 6C 1s 0.001670 0.000305 -0.002331 -0.004601 0.002074 -0.002474 6C 2s 0.006717 0.000008 -0.008575 -0.011981 0.003486 -0.005845 6C 3s -0.258865 -0.024440 0.248134 0.160423 -0.390100 0.087844 6C 4s 1.000081 0.197328 -1.342584 -0.674036 1.335961 -0.325820 6C 5s -0.134106 -0.094807 -0.343547 -0.428908 0.026960 -0.511912 6C 1pz -0.023418 0.026590 -0.036711 -0.033875 0.106669 -0.077664 6C 1px 0.014774 0.033747 0.034199 0.030039 -0.024190 -0.004688 6C 1py -0.041764 -0.009551 0.015072 0.108462 -0.065699 0.044337 6C 2pz -0.131050 0.246139 0.308521 0.157268 -0.654659 0.192962 6C 2px 0.020084 0.079695 -0.570841 -1.012774 -0.329956 -0.102714 6C 2py 0.299483 -0.778823 -0.060245 -0.437184 0.444405 0.205291 6C 3pz -0.014114 0.366569 0.480018 -0.187539 -0.116791 -0.677820 6C 3px -0.178304 -0.048395 -0.104599 -1.718459 1.187152 -0.779415 6C 3py 0.028210 -0.121701 -0.374576 0.811229 0.215860 0.754149 6C 1dz2 -0.108274 0.093428 -0.048953 0.147841 0.201318 0.015533 6C 1dxz 0.167071 0.035598 0.069539 0.053765 -0.080515 0.068790 6C 1dyz -0.035254 0.021730 0.037226 -0.002317 -0.096696 -0.002743 6C 1dx2y2 -0.029850 0.131330 -0.161087 0.027635 -0.128285 -0.008539 6C 1dxy 0.046455 -0.007898 0.046689 -0.091701 0.137742 0.005319 6C 2dz2 -0.265584 0.042333 -0.258976 -0.327018 -0.488030 -0.353496 6C 2dxz -0.143039 0.196145 0.310338 0.196215 -0.634258 -0.175237 6C 2dyz 0.017929 -0.213702 0.468121 0.445243 0.289543 0.182536 6C 2dx2y2 0.350814 -0.282471 0.601836 0.598871 1.112307 -0.020127 6C 2dxy 0.535900 -0.192624 -0.243280 -0.549789 0.051286 0.079325 6C 1f0 0.229502 0.024393 0.054796 -0.026935 0.039749 -0.034154 6C 1f+1 -0.064254 0.200890 -0.059580 0.146349 0.249496 -0.272259 6C 1f-1 -0.123631 0.115667 -0.113137 0.120654 0.209688 -0.118156 6C 1f+2 -0.059616 -0.177230 0.007403 -0.143793 -0.067313 0.130873 6C 1f-2 0.029092 0.086300 0.090332 0.077915 -0.205679 -0.076152 6C 1f+3 0.184407 -0.029277 0.081046 -0.069418 0.012842 0.024364 6C 1f-3 0.044095 0.145311 0.020095 0.042264 -0.026737 -0.173421 7C 1s -0.002426 -0.004592 0.001036 0.003568 0.000584 0.002460 7C 2s -0.008834 -0.017668 0.004481 0.009039 -0.002574 0.007765 7C 3s 0.264232 0.469171 -0.459248 0.072778 -0.078071 -0.113287 7C 4s -1.176163 -2.273120 1.469113 -0.508363 -0.145756 0.394113 7C 5s 0.225304 -0.537532 -0.253927 -0.212359 -0.148926 -0.075812 7C 1pz -0.046794 -0.003182 0.067034 0.053858 0.084655 0.047086 7C 1px -0.013862 0.049571 0.042741 -0.024797 -0.060275 0.002762 7C 1py -0.008550 -0.034389 0.041937 -0.000204 0.039312 0.000108 7C 2pz 0.487875 0.054433 -1.090533 -0.373485 -0.426023 -0.240530 7C 2px -0.229724 -0.048749 -0.238942 0.233013 -0.100662 0.023973 7C 2py 0.032893 0.377991 -0.557999 0.018833 -0.376513 0.023662 7C 3pz 0.468255 -0.124096 0.130220 0.659781 0.124890 0.483876 7C 3px -0.300139 0.195680 -0.052023 0.433386 0.898544 0.601634 7C 3py 0.098931 -0.163698 -0.163470 0.602184 0.417011 0.447864 7C 1dz2 -0.059477 0.119198 0.136177 -0.009430 0.058698 0.017017 7C 1dxz 0.052638 0.156269 0.102679 -0.055276 -0.107088 -0.077056 7C 1dyz 0.044081 -0.206875 0.064148 -0.016000 0.021361 -0.018087 7C 1dx2y2 -0.056201 0.033650 -0.043297 0.090596 -0.056027 0.014319 7C 1dxy -0.142742 0.009748 -0.011498 0.008193 -0.219928 0.024606 7C 2dz2 -0.092501 0.099123 -0.906576 0.242567 -0.743776 0.093387 7C 2dxz 0.775019 -0.225611 -1.120444 -0.149804 0.030643 -0.053832 7C 2dyz 0.187407 0.119408 -0.780572 -0.019608 -0.344410 -0.095303 7C 2dx2y2 -0.143265 -0.361407 1.224368 -0.168521 0.710937 0.031490 7C 2dxy 0.129523 -0.198230 0.332804 -0.418458 0.462344 0.027308 7C 1f0 0.108218 -0.118428 0.051150 -0.008654 0.096085 -0.051555 7C 1f+1 -0.143352 0.017335 0.245993 -0.020447 0.091649 0.055310 7C 1f-1 -0.038054 0.054024 -0.015943 -0.085311 -0.100200 0.010180 7C 1f+2 0.034853 0.002923 -0.139875 -0.032873 -0.145197 0.010983 7C 1f-2 0.062118 -0.170917 -0.108849 0.075161 0.141412 -0.069685 7C 1f+3 0.048672 0.113324 0.042002 0.136983 0.006036 0.094043 7C 1f-3 0.034239 -0.048101 0.090747 -0.085881 0.036007 -0.022594 8C 1s -0.005155 -0.006481 0.003516 0.012012 -0.015112 0.008100 8C 2s -0.016481 -0.021062 0.018433 0.045454 -0.053735 0.026988 8C 3s 0.129615 0.192997 -0.209053 -0.346150 0.426422 -0.149269 8C 4s 0.210066 -0.491817 -0.088270 -0.733452 1.100805 -0.154534 8C 5s -0.073187 -0.308017 -0.063571 1.798589 -0.276700 1.633732 8C 1pz -0.083912 -0.058741 -0.069631 -0.061348 0.049550 0.013622 8C 1px -0.093696 0.086619 -0.051336 -0.009114 0.063045 -0.137770 8C 1py -0.058488 0.055152 0.030348 0.096663 0.047653 -0.065791 8C 2pz -0.315213 0.289288 -0.344534 -0.149711 -0.002611 0.056964 8C 2px 0.076617 0.488598 -0.510138 -0.758665 0.208630 -0.346740 8C 2py -0.330937 -0.668893 0.206906 0.395523 0.188509 0.522377 8C 3pz 0.008594 0.051526 -0.019490 -0.434127 -0.130434 -0.262832 8C 3px -0.006888 0.001429 0.179362 0.521774 0.001946 0.161941 8C 3py 0.153039 -0.108800 -0.071281 0.282247 -0.029076 0.324102 8C 1dz2 0.125209 -0.087371 -0.030437 -0.190308 -0.038934 0.137705 8C 1dxz -0.035809 0.108838 -0.048265 0.043014 0.130040 -0.143617 8C 1dyz -0.038180 -0.020998 -0.062090 -0.052497 -0.053078 -0.028806 8C 1dx2y2 0.042745 -0.023312 0.072282 0.135257 -0.152848 0.139446 8C 1dxy -0.100541 0.034136 -0.062663 0.048822 0.041624 -0.110863 8C 2dz2 0.101374 -0.076487 0.061790 -0.118006 0.013331 -0.010995 8C 2dxz -0.052097 -0.222416 0.200083 0.203788 0.167515 0.112774 8C 2dyz 0.070042 0.318950 0.046559 0.050110 0.174521 -0.095369 8C 2dx2y2 -0.035053 0.073371 0.102167 -0.014159 -0.223763 -0.100543 8C 2dxy -0.185796 0.071002 -0.262029 -0.289141 -0.074916 -0.072008 8C 1f0 -0.015976 0.003402 -0.004636 0.104116 0.024759 0.001056 8C 1f+1 0.132283 0.246154 0.016369 0.160153 0.006377 -0.152394 8C 1f-1 -0.061523 0.069283 -0.039584 0.171953 0.020154 -0.169627 8C 1f+2 0.128451 -0.257711 0.134244 -0.153201 -0.173239 0.326305 8C 1f-2 -0.028838 0.054306 0.005127 0.082971 0.121985 -0.108727 8C 1f+3 -0.172841 0.008134 -0.023115 0.055917 -0.007007 -0.017936 8C 1f-3 0.042928 0.249492 -0.098684 0.127917 0.088453 -0.229727 9C 1s 0.008023 0.001517 -0.013205 -0.004927 -0.011747 -0.005201 9C 2s 0.032226 0.005425 -0.043945 -0.023605 -0.043033 -0.020168 9C 3s -0.294974 -0.142835 0.308898 0.202442 0.366321 0.183778 9C 4s -0.484249 0.427833 1.297417 0.597934 1.158395 0.211054 9C 5s -0.205895 0.622576 -0.550945 -0.735783 -0.313270 -0.753851 9C 1pz -0.045532 0.046449 -0.019888 0.051071 -0.039134 0.014757 9C 1px -0.013903 0.102315 -0.088312 -0.024885 -0.027327 0.028033 9C 1py 0.014256 0.034225 -0.086477 0.113536 0.076455 0.010283 9C 2pz -0.011480 -0.370567 -0.588929 -0.242879 -0.443719 0.000498 9C 2px -0.503477 0.626444 0.207753 -0.037209 -0.329929 0.161731 9C 2py 0.046087 -0.332144 -0.247636 0.002727 0.113819 0.083931 9C 3pz 0.081360 -0.059508 -0.217613 0.213265 -0.026533 0.183721 9C 3px 0.122573 -0.200652 0.049902 -0.062808 0.140413 -0.166652 9C 3py 0.092249 0.000680 0.032525 0.020944 0.041610 0.043001 9C 1dz2 0.007831 -0.021911 0.020796 0.061480 0.102052 -0.050422 9C 1dxz 0.023257 -0.024080 -0.026575 0.014123 0.029437 -0.032392 9C 1dyz -0.035643 -0.001658 0.150770 -0.092938 0.028538 0.048846 9C 1dx2y2 0.022073 0.054147 -0.024779 0.002422 -0.022501 -0.018203 9C 1dxy 0.158337 -0.012841 -0.053342 -0.092528 0.003785 -0.152861 9C 2dz2 -0.036955 -0.047514 0.145593 0.153302 0.035777 0.023765 9C 2dxz 0.115962 -0.008782 0.236968 -0.192789 0.226065 -0.002907 9C 2dyz -0.059814 0.094365 0.141424 0.106038 -0.066842 0.015719 9C 2dx2y2 0.040471 -0.088210 -0.307052 -0.048275 -0.249149 0.023285 9C 2dxy 0.265864 -0.113555 -0.164053 -0.051041 0.032664 -0.109740 9C 1f0 0.009425 0.032389 -0.072747 0.023587 0.044553 -0.021383 9C 1f+1 0.054765 0.066499 -0.013248 0.052972 -0.049862 -0.013041 9C 1f-1 0.022004 0.054874 -0.110647 0.046140 0.046137 0.019651 9C 1f+2 0.053132 -0.010704 0.076270 0.021579 0.080084 -0.033438 9C 1f-2 0.049152 -0.110618 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-0.097289 -0.016196 3C 1f-2 -0.009628 -0.100392 0.135043 0.080123 0.155556 -0.031710 3C 1f+3 0.089540 -0.009854 0.177060 0.147996 -0.043244 0.041192 3C 1f-3 0.022169 -0.062665 -0.050623 0.057904 -0.056468 0.008651 4C 1s -0.001515 -0.000220 -0.002487 0.002005 -0.000173 -0.002508 4C 2s -0.007591 0.000230 -0.006229 0.007298 -0.000846 -0.007363 4C 3s 0.152974 -0.148861 -0.031857 -0.220882 0.050310 0.206325 4C 4s -0.960303 0.640355 0.306355 1.075888 -0.287705 -1.175049 4C 5s 0.157093 -0.509287 -0.365320 -0.712021 -0.037636 0.319342 4C 1pz -0.038546 -0.047147 -0.031001 -0.021728 -0.010917 0.045565 4C 1px -0.037114 0.047342 0.006758 0.075476 -0.031607 -0.077160 4C 1py -0.045666 -0.015384 -0.025510 0.030069 0.009616 -0.006638 4C 2pz 0.467096 1.277467 1.041881 0.044409 -0.124630 0.180235 4C 2px 0.121597 -0.340711 0.112978 -1.002925 -0.206841 0.811104 4C 2py 0.428959 0.577287 0.740422 -0.585680 -0.092464 0.611150 4C 3pz -0.614099 1.304885 0.791461 0.316843 -0.270878 -0.600939 4C 3px 0.204220 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-0.005612 0.200450 0.051941 -0.063331 4C 1f-2 -0.034614 -0.030228 -0.083813 0.144360 -0.095396 -0.203394 4C 1f+3 0.086382 -0.035000 -0.081981 0.127582 0.033577 -0.108392 4C 1f-3 -0.139895 -0.005891 -0.157511 0.348040 -0.009556 -0.295280 5C 1s 0.002283 -0.001833 0.002741 -0.000519 0.004073 0.000465 5C 2s 0.006053 -0.003110 0.009436 -0.000781 0.013871 0.001396 5C 3s 0.129789 -0.188659 -0.297050 0.024948 -0.373302 -0.104630 5C 4s -0.513949 0.989756 1.554569 0.041619 2.088770 0.565711 5C 5s 0.890192 -0.183401 -0.620383 -0.595235 -0.669347 0.030102 5C 1pz 0.041634 0.031357 -0.073326 -0.044005 -0.043274 0.004479 5C 1px -0.001102 -0.088577 0.140151 0.106632 0.197197 -0.070723 5C 1py -0.004778 0.019912 0.052109 0.010233 -0.054887 0.066176 5C 2pz -0.719675 0.339178 0.732887 0.280219 0.012186 0.213690 5C 2px 0.074027 0.630506 -1.153841 -0.500969 -1.394677 0.331658 5C 2py 0.681048 -0.588172 -0.656839 -0.243002 0.508533 -0.409576 5C 3pz -0.417980 0.245322 0.994869 0.583024 1.591553 0.051645 5C 3px 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0.085995 0.023764 0.103678 -0.007094 5C 1f-2 -0.172439 0.019628 0.140463 -0.029226 0.105809 -0.023518 5C 1f+3 0.053223 -0.114468 0.094986 0.094839 -0.026838 0.063002 5C 1f-3 -0.113936 -0.052766 0.035766 0.131015 -0.168453 0.089951 6C 1s 0.003359 -0.001440 0.001729 0.000857 -0.003083 -0.001127 6C 2s 0.009850 -0.001705 0.005800 0.002136 -0.010293 -0.004937 6C 3s 0.029697 -0.221220 -0.094535 -0.074934 0.328065 0.031781 6C 4s 0.005252 1.168762 0.522365 0.244738 -1.957654 0.071794 6C 5s 0.889137 -0.211508 -0.743984 0.036993 0.751007 0.210416 6C 1pz -0.046709 -0.037245 0.069193 -0.001838 -0.060853 0.031552 6C 1px -0.004016 0.088414 -0.175134 0.041782 0.146533 0.154288 6C 1py 0.006346 -0.017013 -0.035298 -0.016548 -0.021812 -0.121579 6C 2pz 0.704033 -0.306640 -0.570081 -0.193775 0.211871 -0.408178 6C 2px 0.115120 -0.611422 1.251358 -0.024827 -1.018742 -1.056897 6C 2py -0.727174 0.507430 0.425025 0.220839 0.162898 0.926207 6C 3pz 0.372288 -0.288534 -0.859145 0.228955 1.533972 -0.111980 6C 3px 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0.021974 -0.078437 -0.007316 0.080291 0.061147 6C 1f-2 0.132834 -0.030010 -0.100294 -0.083433 0.056897 0.142707 6C 1f+3 -0.086308 0.087915 -0.168461 0.039507 -0.028912 0.002722 6C 1f-3 0.074618 0.033513 -0.079354 0.075147 -0.084909 -0.171266 7C 1s -0.001616 -0.000367 -0.001134 -0.002780 -0.000125 -0.001847 7C 2s -0.010615 -0.001702 -0.002310 -0.008238 -0.000400 -0.003952 7C 3s 0.411836 0.012640 -0.066385 0.148915 -0.012551 0.042969 7C 4s -2.433166 -0.275198 0.391644 -0.605947 0.052601 -0.166157 7C 5s 0.334591 -0.439533 -0.630088 0.469867 0.121957 0.043047 7C 1pz 0.054581 0.048671 0.033545 -0.012277 -0.006838 -0.067220 7C 1px 0.043882 -0.047432 -0.050149 0.045374 -0.014628 0.102385 7C 1py 0.053595 0.009770 0.003002 0.027533 0.017428 0.012791 7C 2pz -0.419911 -1.102280 -0.741824 -0.384862 -0.107108 -0.221057 7C 2px -0.185101 0.315603 0.384663 -0.822743 -0.344462 -0.938051 7C 2py -0.442779 -0.462033 -0.198335 -0.744528 -0.155747 -0.815559 7C 3pz 1.360902 -0.792830 -0.444511 -0.365032 0.081395 -0.610715 7C 3px 0.073208 0.068492 -0.090172 0.545576 0.633745 -0.343281 7C 3py 0.997409 -0.505684 -0.309223 -0.024485 -0.067409 -0.410106 7C 1dz2 -0.011773 0.012527 0.009528 0.055288 0.072013 0.045588 7C 1dxz 0.031835 -0.000980 -0.004431 -0.076641 -0.067081 0.014054 7C 1dyz -0.049187 0.024446 0.036413 -0.013196 -0.026321 -0.001963 7C 1dx2y2 -0.016090 -0.020456 0.010349 0.064831 0.033316 0.082742 7C 1dxy -0.045212 -0.036266 0.025773 -0.058298 -0.026784 -0.060858 7C 2dz2 0.129168 -0.298401 -0.230251 -0.447896 -0.446472 -0.463117 7C 2dxz -0.374261 -0.647017 -0.472820 0.093630 0.346679 -0.469719 7C 2dyz -0.100871 -0.466137 -0.340542 -0.053949 0.048765 -0.147400 7C 2dx2y2 -0.203583 0.625018 0.437690 0.087329 -0.050449 0.247513 7C 2dxy -0.266369 -0.146532 -0.080151 0.105249 0.336306 -0.137632 7C 1f0 -0.047476 0.058052 0.047267 -0.045577 -0.053912 -0.034931 7C 1f+1 -0.029584 0.085231 0.077594 -0.052911 0.056855 -0.170567 7C 1f-1 0.005177 -0.042948 -0.045652 0.085067 0.074291 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0.013632 0.065076 2C 1dx2y2 0.168843 -0.106497 -0.058219 -0.148751 0.023568 -0.112724 2C 1dxy 0.223164 -0.063216 -0.111779 -0.030698 0.172840 0.005250 2C 2dz2 -0.180494 0.173957 -0.051921 0.377174 0.030930 0.081182 2C 2dxz 0.105405 -0.175494 0.053874 -0.352766 0.008631 -0.093611 2C 2dyz -0.162649 0.124086 -0.087085 0.355080 0.019686 0.131039 2C 2dx2y2 -0.032023 0.065801 -0.062933 0.008064 0.010218 0.055965 2C 2dxy 0.382551 -0.057141 -0.220519 -0.140219 0.207858 -0.070175 2C 1f0 -0.146098 -0.028611 0.097090 -0.107598 -0.017753 0.015154 2C 1f+1 0.015337 0.044197 -0.087386 0.202867 0.131908 0.097749 2C 1f-1 0.003530 -0.200411 0.058822 -0.170655 -0.055502 -0.117804 2C 1f+2 0.030916 -0.131261 -0.012808 -0.192335 -0.009119 -0.079912 2C 1f-2 -0.059917 0.081490 -0.030668 -0.042295 -0.010024 0.032837 2C 1f+3 0.041817 -0.042639 0.014813 0.005908 -0.054764 -0.044022 2C 1f-3 0.151061 0.025675 -0.082993 0.035693 0.131494 0.076883 3C 1s 0.030444 0.015538 0.011740 -0.004558 -0.014778 -0.007495 3C 2s 0.103991 0.050834 0.042289 -0.020695 -0.058796 -0.024982 3C 3s -0.307571 -0.043258 -0.287204 0.089426 0.517868 -0.031721 3C 4s -4.210151 -2.327296 -1.005200 1.054574 1.439411 1.898248 3C 5s 1.571752 1.937629 -0.067760 -0.428422 3.302625 -0.056083 3C 1pz 0.061390 -0.004916 0.085025 -0.008747 -0.252435 0.084336 3C 1px 0.328992 0.215601 0.103392 -0.024270 -0.098491 0.026616 3C 1py 0.008714 -0.004969 0.062162 0.140339 -0.104337 0.262874 3C 2pz -0.972238 -0.592046 -0.011416 -0.160997 0.449664 0.475405 3C 2px 0.340154 0.288934 0.196830 0.127970 -0.381372 -0.047224 3C 2py 0.760898 0.594287 0.226334 -0.222165 -0.064979 -0.501661 3C 3pz 0.044671 0.168249 -0.194036 -0.004386 0.798708 0.062250 3C 3px -0.198844 0.060695 -0.183309 0.156295 0.301527 -0.061799 3C 3py 0.082222 -0.094942 -0.109070 0.025726 -0.720853 -0.365524 3C 1dz2 0.027619 0.074857 -0.111561 -0.183683 0.242131 -0.277296 3C 1dxz -0.050567 -0.000101 -0.026779 -0.084160 0.147759 -0.145623 3C 1dyz -0.047744 -0.060592 0.038961 0.098311 -0.079684 0.145448 3C 1dx2y2 -0.047147 -0.028458 -0.135977 -0.036949 0.184064 -0.306287 3C 1dxy 0.105284 0.075814 0.040679 -0.039025 0.074004 -0.042234 3C 2dz2 0.012041 0.054264 -0.008096 -0.253802 0.326842 -0.090894 3C 2dxz -0.263273 -0.135828 -0.022675 0.114641 0.030008 0.242890 3C 2dyz 0.119181 0.181828 -0.095189 -0.176972 0.190033 -0.267119 3C 2dx2y2 -0.052792 0.015718 -0.096524 0.079323 -0.096619 -0.378923 3C 2dxy 0.362840 0.126831 0.315423 -0.017506 -0.408243 0.245534 3C 1f0 -0.000938 -0.024095 0.078365 -0.036113 -0.108690 0.087226 3C 1f+1 -0.135497 -0.149530 -0.050951 0.140664 -0.034793 0.117221 3C 1f-1 -0.088049 -0.041116 -0.206955 -0.010658 0.065973 -0.096787 3C 1f+2 -0.162797 -0.102529 0.075877 -0.078418 0.086622 -0.020213 3C 1f-2 0.163984 0.098329 -0.010728 0.070703 -0.058185 -0.049875 3C 1f+3 -0.147870 -0.077887 -0.087544 0.029265 0.049650 0.042010 3C 1f-3 -0.041126 -0.034995 -0.044568 0.103141 -0.105372 0.141936 4C 1s 0.001186 -0.002487 0.002631 -0.003681 -0.002241 -0.001777 4C 2s 0.002283 -0.009846 0.009328 -0.013432 -0.006407 -0.005668 4C 3s -0.026923 0.204485 -0.207984 0.273166 -0.075696 -0.032992 4C 4s 0.059059 -1.124613 1.194624 -1.236663 0.610259 0.496163 4C 5s -0.135341 0.369076 -0.645271 0.943470 -0.622121 0.286746 4C 1pz -0.056555 -0.062166 0.032812 -0.104877 -0.093267 -0.093215 4C 1px 0.078258 -0.078454 0.011515 -0.173382 -0.003767 -0.007180 4C 1py -0.004492 -0.057221 0.006107 -0.115320 -0.022219 -0.040076 4C 2pz 0.131203 0.270761 -0.243612 1.022393 0.733577 0.844450 4C 2px -0.534009 0.682154 -0.104533 1.189024 0.086291 -0.105977 4C 2py -0.352667 0.453890 -0.036140 0.984926 0.300752 0.404884 4C 3pz -0.425145 -2.283223 1.486920 -3.295619 -1.436233 -0.231843 4C 3px -0.440200 -0.330472 0.080888 0.153590 -0.299165 0.004924 4C 3py -0.322228 -1.478622 0.901511 -1.540859 -1.073432 -0.209839 4C 1dz2 -0.037385 0.004084 0.018535 0.070630 -0.017289 0.026099 4C 1dxz -0.008324 -0.035467 0.024074 -0.013254 -0.042750 -0.021618 4C 1dyz 0.015904 0.020308 -0.022084 0.060643 0.098624 0.073539 4C 1dx2y2 -0.040055 0.088496 -0.004306 0.174276 0.025964 0.088801 4C 1dxy 0.046783 -0.008743 -0.042493 0.116055 0.084764 0.034388 4C 2dz2 0.190946 -0.110941 -0.185219 -0.462447 -0.089724 -0.171235 4C 2dxz 0.271603 0.314348 -0.406442 -0.213295 0.006198 -0.354685 4C 2dyz 0.022443 0.078112 -0.047822 -0.318002 -0.348589 -0.229542 4C 2dx2y2 -0.061510 -0.161718 0.233645 -0.148463 0.299485 0.182231 4C 2dxy 0.086845 -0.037547 -0.063009 -0.112823 0.128114 -0.108621 4C 1f0 -0.037756 -0.022515 0.031948 0.049718 -0.076996 -0.032993 4C 1f+1 -0.134103 0.019093 0.095016 -0.052808 -0.167739 -0.017037 4C 1f-1 0.021972 0.017130 -0.007373 -0.029411 0.043941 0.053251 4C 1f+2 0.041296 0.024557 -0.066972 0.071328 0.101244 0.151432 4C 1f-2 0.245462 0.000310 -0.154880 0.078671 0.176507 0.015403 4C 1f+3 0.037738 -0.079191 -0.033891 -0.014610 0.041938 0.029425 4C 1f-3 0.214102 -0.195093 -0.075610 -0.212002 0.032368 -0.063869 5C 1s 0.003148 0.003325 -0.000120 0.001538 -0.000279 -0.001033 5C 2s 0.013028 0.011182 -0.000119 0.001749 0.000580 -0.003824 5C 3s -0.247207 -0.153426 0.031089 0.295764 -0.274574 0.075843 5C 4s 0.663431 0.542702 -0.353799 -1.697670 1.760481 -0.365266 5C 5s -0.116408 0.023012 0.262646 0.435498 -0.011699 0.083616 5C 1pz 0.067826 0.038884 -0.006396 -0.020704 0.056635 -0.028099 5C 1px 0.247189 0.200199 0.057801 -0.010072 -0.069678 -0.166977 5C 1py -0.190497 -0.090227 -0.063544 -0.034230 0.068417 -0.045925 5C 2pz -0.692771 -0.385439 -0.221176 0.043209 0.203233 0.390165 5C 2px -2.007204 -1.532508 -0.467574 0.254172 0.598798 1.297579 5C 2py 1.516801 0.889441 0.386194 0.159096 -0.746197 -0.402734 5C 3pz 0.008154 0.888728 0.080476 -0.113054 2.441342 0.301836 5C 3px 0.311630 0.267464 0.013636 -0.476880 1.851358 0.297291 5C 3py -0.282718 -1.253801 0.331453 -0.063888 -3.228314 -0.413934 5C 1dz2 0.095660 0.036275 -0.005065 0.119723 -0.110250 0.073661 5C 1dxz 0.048731 -0.000449 0.030298 0.054849 -0.061239 0.080248 5C 1dyz 0.090467 0.047713 0.039767 -0.015485 0.029175 -0.048923 5C 1dx2y2 0.031730 -0.044469 -0.030317 0.052798 -0.110504 0.058340 5C 1dxy 0.056085 0.072163 0.044426 0.046315 -0.124150 0.066536 5C 2dz2 0.425224 0.260177 0.305050 -0.177803 -0.117249 -0.311718 5C 2dxz 0.029138 0.058206 0.051106 0.232169 -0.440599 -0.277911 5C 2dyz -1.081842 -0.560372 -0.389192 0.342301 0.126060 0.345624 5C 2dx2y2 -1.409693 -0.658986 -0.381886 -0.193463 1.018370 0.405021 5C 2dxy 0.303479 0.178162 0.209719 -0.412804 0.320418 0.137990 5C 1f0 -0.008905 0.004314 -0.034844 0.061004 0.048417 0.030870 5C 1f+1 0.272308 0.159607 0.150440 0.067321 -0.225372 0.009019 5C 1f-1 -0.178965 -0.093833 -0.005879 -0.080100 0.177065 -0.033430 5C 1f+2 0.113342 0.102896 0.009654 0.066624 -0.087675 0.130641 5C 1f-2 0.301139 0.187773 0.047420 -0.173835 0.061619 -0.266278 5C 1f+3 -0.005829 0.059116 -0.132578 -0.046346 0.175022 -0.286584 5C 1f-3 -0.314651 -0.238791 -0.113698 -0.031515 0.126826 0.047749 6C 1s -0.001469 0.004229 0.001618 -0.000702 0.001270 -0.001387 6C 2s -0.007296 0.014226 0.004551 0.000382 0.002264 -0.005051 6C 3s 0.192576 -0.178019 -0.101350 -0.390203 0.103385 0.100470 6C 4s -0.532460 0.540811 0.609018 2.360570 -0.543308 -0.500947 6C 5s 0.139826 -0.048927 -0.238291 -0.217218 0.359836 0.209957 6C 1pz 0.055523 -0.034078 -0.010914 -0.058668 -0.015284 0.038430 6C 1px 0.146527 -0.283964 0.015386 0.060281 0.039392 0.196256 6C 1py -0.124430 0.152054 -0.051294 -0.067612 -0.003839 0.056501 6C 2pz -0.483488 0.574610 -0.164016 -0.156076 -0.117829 -0.461650 6C 2px -1.295641 2.201658 -0.063102 -0.405468 -0.475780 -1.509628 6C 2py 1.020706 -1.357181 0.208807 0.695595 0.216489 0.432156 6C 3pz -0.265200 -1.052096 -0.311206 -2.209789 -1.056391 -0.167623 6C 3px 0.241656 -0.243858 -0.113370 -1.883417 -0.506469 -0.263755 6C 3py 0.162578 1.321589 0.762633 2.825811 1.587158 0.322346 6C 1dz2 -0.052630 0.066387 0.005095 -0.144898 0.041827 0.103691 6C 1dxz -0.031727 0.029425 -0.027364 -0.072335 0.011006 0.095528 6C 1dyz -0.062958 0.082083 -0.026171 0.035244 0.002037 -0.063228 6C 1dx2y2 -0.030629 -0.051112 0.007676 -0.120594 -0.008996 0.086963 6C 1dxy -0.026568 0.105119 -0.014248 -0.120906 -0.025440 0.084597 6C 2dz2 -0.326435 0.460105 -0.201368 -0.017433 -0.192051 -0.388988 6C 2dxz 0.073308 0.029839 -0.125444 -0.515357 -0.011189 -0.296346 6C 2dyz 0.810797 -0.892563 0.204108 -0.078316 0.331017 0.393548 6C 2dx2y2 1.022805 -1.053561 0.215137 0.958118 0.315995 0.382174 6C 2dxy -0.289191 0.393701 -0.075770 0.501504 -0.196940 0.095141 6C 1f0 0.001978 0.018548 -0.038213 -0.012072 -0.075728 -0.034920 6C 1f+1 0.155722 -0.292039 0.106255 0.217293 0.057349 -0.021611 6C 1f-1 -0.118396 0.148163 0.017220 -0.183820 -0.022308 0.056113 6C 1f+2 0.069166 -0.136437 -0.029017 0.091980 -0.012909 -0.156656 6C 1f-2 0.223877 -0.248984 0.006754 -0.128202 0.101824 0.309316 6C 1f+3 -0.008488 0.000564 -0.131790 -0.157230 -0.059402 0.341939 6C 1f-3 -0.196375 0.361516 -0.053612 -0.118082 -0.036247 -0.062529 7C 1s -0.000875 -0.001204 -0.004064 -0.000377 -0.004440 -0.000582 7C 2s -0.002406 -0.005446 -0.013156 0.000177 -0.014829 -0.002592 7C 3s 0.022723 0.105497 0.266794 -0.202341 0.180368 0.006418 7C 4s -0.036595 -0.551423 -1.473010 1.184322 -0.654483 0.150322 7C 5s -0.015715 0.125088 0.877891 -0.934383 0.540264 0.140075 7C 1pz -0.012184 0.056775 0.024359 0.041969 0.135716 0.075212 7C 1px 0.052360 0.067853 0.051983 -0.081456 0.142029 0.003326 7C 1py 0.008357 0.055378 0.008024 -0.031719 0.104007 0.036108 7C 2pz 0.028090 -0.196330 -0.144836 -0.202742 -1.234719 -0.633804 7C 2px -0.268879 -0.522094 -0.469193 0.503377 -1.016660 0.104669 7C 2py -0.183071 -0.379194 -0.239212 0.188439 -0.958820 -0.300926 7C 3pz 0.023620 1.590517 2.297782 -0.275064 3.543550 0.362889 7C 3px -0.280316 0.200971 0.122568 0.367954 0.043046 0.085535 7C 3py -0.017926 1.045127 1.429402 0.245091 1.844201 0.330163 7C 1dz2 0.015751 -0.002303 0.012780 -0.047245 0.056138 0.021411 7C 1dxz -0.009441 -0.012081 -0.017681 -0.035285 -0.035301 -0.024151 7C 1dyz -0.009364 0.013998 0.030881 0.063104 0.104916 0.058225 7C 1dx2y2 0.014868 0.077030 0.084993 -0.053577 0.167094 0.070510 7C 1dxy -0.015923 -0.005441 0.018258 0.018932 0.145930 0.016797 7C 2dz2 -0.084927 -0.095992 0.107451 0.135350 -0.430507 -0.142402 7C 2dxz -0.128518 0.077911 0.393769 0.110526 -0.181274 -0.215230 7C 2dyz -0.044600 0.046929 0.174422 -0.152382 -0.436615 -0.184009 7C 2dx2y2 0.051050 -0.064193 -0.364919 0.341203 0.014633 0.089917 7C 2dxy -0.021613 -0.104794 -0.084035 0.166482 -0.032894 -0.094272 7C 1f0 -0.015322 0.015094 0.020155 0.094938 -0.006842 0.020276 7C 1f+1 -0.044985 -0.035803 -0.013560 0.125087 0.136787 -0.005203 7C 1f-1 -0.000046 -0.019094 -0.013763 -0.058472 0.003688 -0.041310 7C 1f+2 0.007218 0.000488 -0.088674 -0.068207 -0.123116 -0.111797 7C 1f-2 0.094207 0.034014 0.010800 -0.120498 -0.153912 -0.011985 7C 1f+3 0.000138 0.075032 0.026892 -0.042471 -0.009261 -0.017215 7C 1f-3 0.084132 0.188316 0.116197 -0.124128 0.155334 0.045758 8C 1s -0.023612 0.022935 -0.008260 -0.010756 -0.010265 -0.007420 8C 2s -0.083242 0.075845 -0.030677 -0.041765 -0.043467 -0.023830 8C 3s 0.320526 -0.110254 0.276434 0.417963 0.318970 -0.086590 8C 4s 3.144715 -3.330834 0.492920 0.754197 1.483869 2.088820 8C 5s -0.866170 2.275005 0.694397 3.145457 1.242508 -0.251047 8C 1pz 0.046985 -0.046999 0.086422 0.209869 0.138362 -0.112805 8C 1px 0.227099 -0.339735 0.044216 0.060350 0.069914 -0.025328 8C 1py -0.024301 -0.035418 0.056908 0.135682 -0.057927 -0.305203 8C 2pz -0.619561 0.806990 0.092437 -0.462387 -0.072216 -0.489629 8C 2px 0.197049 -0.370540 0.191639 0.404345 0.071227 0.035782 8C 2py 0.418403 -0.880046 0.091661 -0.066358 0.210183 0.622137 8C 3pz -0.006379 -0.095420 -0.237931 -0.708142 -0.386517 -0.040543 8C 3px -0.250764 -0.047706 -0.180219 -0.167584 -0.268633 0.107302 8C 3py 0.107950 0.149016 -0.005569 0.673176 0.312143 0.357580 8C 1dz2 -0.072058 -0.006074 0.126846 0.278175 -0.017659 -0.338577 8C 1dxz 0.024638 -0.025803 0.032820 0.157290 0.006655 -0.176429 8C 1dyz 0.050017 -0.056205 -0.052144 -0.107129 0.038951 0.175412 8C 1dx2y2 0.041572 -0.097771 0.090306 0.151839 0.067090 -0.366132 8C 1dxy -0.088611 0.092471 -0.008777 0.083223 0.011825 -0.050070 8C 2dz2 -0.057042 0.029607 0.041094 0.403843 -0.042415 -0.139342 8C 2dxz 0.223004 -0.175372 -0.015375 -0.023832 0.101304 0.274437 8C 2dyz -0.077409 0.184615 0.141988 0.241146 -0.051056 -0.323315 8C 2dx2y2 0.113237 -0.014917 0.032349 -0.153370 0.021086 -0.434319 8C 2dxy -0.293245 0.332439 -0.221335 -0.309488 -0.226166 0.313711 8C 1f0 0.010344 -0.013939 0.070987 0.070325 0.090269 -0.104046 8C 1f+1 -0.109098 0.174825 -0.008707 0.094502 -0.095868 -0.147687 8C 1f-1 -0.022561 0.170520 -0.188864 -0.051205 -0.030643 0.096790 8C 1f+2 -0.118547 0.121488 0.090497 -0.107686 0.022180 0.025922 8C 1f-2 0.090485 -0.151598 -0.023944 0.081045 -0.029186 0.057288 8C 1f+3 -0.121766 0.142197 -0.055686 -0.027121 -0.047310 -0.042406 8C 1f-3 -0.031920 0.067377 -0.030618 0.131268 -0.034123 -0.178346 9C 1s 0.001446 0.008584 0.022299 -0.006038 0.019800 0.005383 9C 2s 0.007409 0.038370 0.089110 -0.025006 0.089934 0.024807 9C 3s -0.075331 -0.448638 -0.942467 0.289611 -1.163961 -0.328533 9C 4s -0.025097 -0.072127 -0.644684 0.122361 0.513574 0.336906 9C 5s 0.041961 -1.446138 -1.943139 0.398747 -3.542584 -0.422171 9C 1pz -0.008389 -0.126241 -0.163860 -0.070000 -0.284427 -0.143480 9C 1px -0.108453 -0.000148 0.116067 0.167997 0.242016 0.074340 9C 1py 0.014365 0.055635 0.069970 0.018443 0.001852 0.063189 9C 2pz -0.090045 -0.549911 -0.637288 0.046663 -1.570008 -0.604578 9C 2px -0.198103 -0.018742 -0.049006 0.337463 0.387922 0.169597 9C 2py -0.151357 -0.227848 -0.444661 0.559560 -0.812678 -0.199160 9C 3pz -0.030230 0.492484 0.661397 0.001754 1.012854 0.266321 9C 3px 0.225087 0.107762 0.160154 -0.271804 0.065010 -0.015551 9C 3py 0.013697 0.263932 0.376920 -0.196553 0.593733 0.014310 9C 1dz2 -0.017478 0.039424 -0.041590 0.004148 0.021661 -0.005200 9C 1dxz -0.046184 0.021274 0.060665 0.075632 0.187779 0.043737 9C 1dyz 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0.100783 0.238972 0.359302 -0.192086 -0.060018 2C 2dx2y2 -0.272909 -0.553080 -0.150900 -0.588295 0.092959 -0.075729 2C 2dxy 0.321399 -0.006515 -0.024532 -0.001419 0.082348 -0.047178 2C 1f0 -0.144469 -0.206440 -0.072096 -0.266291 0.047940 0.001875 2C 1f+1 0.043591 -0.086574 0.224188 0.182197 -0.140134 0.010932 2C 1f-1 -0.007792 0.137574 -0.191798 -0.091354 0.122344 -0.004920 2C 1f+2 0.022173 0.002942 -0.143567 -0.076821 0.090051 -0.030605 2C 1f-2 0.072183 0.020953 0.004123 0.181499 -0.008068 -0.026345 2C 1f+3 0.020549 0.146967 -0.043044 0.068654 -0.025124 -0.004163 2C 1f-3 0.124809 -0.074898 0.163728 0.111643 -0.116155 0.012063 3C 1s -0.011446 -0.000428 0.000286 0.000556 -0.012853 -0.012623 3C 2s -0.036260 -0.003365 0.000379 -0.000768 -0.060225 -0.068204 3C 3s 0.062095 0.046895 0.044510 0.103501 0.900529 1.213442 3C 4s 1.946486 0.044882 -0.227532 -0.488257 -0.274774 -1.046106 3C 5s 0.526603 -0.420927 -0.160679 0.422393 2.334629 1.425874 3C 1pz 0.069292 -0.005797 -0.019108 -0.026443 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0.112321 0.033891 4C 1px -0.041007 -0.154799 -0.120339 -0.261696 0.077213 0.004538 4C 1py -0.086444 -0.071630 -0.150948 -0.211037 0.089229 0.027574 4C 2pz 0.518545 -0.291763 2.001111 1.764894 -1.409093 0.135089 4C 2px 0.723270 1.450510 1.041961 2.113474 -0.587751 0.058665 4C 2py 0.686503 0.709742 1.542595 2.150356 -1.024181 0.058428 4C 3pz 0.237298 -0.327237 0.480356 0.432624 -2.400923 1.558162 4C 3px -0.547375 0.216951 0.126165 0.427293 -0.488617 0.350567 4C 3py -0.406618 -0.153947 0.398012 0.298005 -1.646313 1.168426 4C 1dz2 -0.088928 -0.111140 0.019303 -0.086482 -0.017839 0.003127 4C 1dxz -0.090235 0.002131 -0.026920 -0.046524 0.011574 -0.028621 4C 1dyz 0.042467 -0.109014 0.119413 0.026554 -0.071341 0.000890 4C 1dx2y2 -0.082279 -0.123047 0.087651 -0.022457 -0.050198 0.018091 4C 1dxy -0.029333 -0.062118 0.096285 0.017277 -0.040159 0.010622 4C 2dz2 -0.406405 -0.280880 -0.840407 -1.171744 0.592875 -0.080244 4C 2dxz 0.776517 0.534025 -0.460671 0.244291 0.404342 -0.162522 4C 2dyz 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0.010157 0.065620 -0.086125 4C 1f-1 -0.212678 0.145748 -0.007013 0.005064 0.051392 -0.002992 4C 1f+2 -0.022487 0.075855 -0.116830 -0.058891 0.005078 0.000603 4C 1f-2 -0.004154 0.036253 -0.056370 -0.335713 -0.245471 0.251291 4C 1f+3 -0.249824 0.131362 -0.017052 0.307710 0.256993 -0.250968 4C 1f-3 0.240362 -0.165901 0.161967 0.035767 -0.061814 0.012987 5C 1s 0.000647 0.003592 -0.004551 -0.004415 0.011212 0.009267 5C 2s 0.001090 0.008374 -0.011882 -0.012690 0.030895 0.026865 5C 3s 0.104647 0.109115 -0.176293 0.028569 0.020497 -0.148085 5C 4s -0.711481 -1.059912 1.688044 0.460358 -1.632548 -0.274110 5C 5s -0.352893 0.586488 1.864055 0.737104 -1.900384 -1.789210 5C 1pz 0.012325 0.002061 0.034943 -0.078679 0.146322 0.167094 5C 1px 0.007999 -0.018441 -0.033390 -0.022049 0.058461 0.060738 5C 1py -0.012765 0.003431 0.034857 0.073639 -0.139852 -0.126537 5C 2pz -0.297379 -0.210076 -0.281417 0.534989 -1.126910 -1.212250 5C 2px -0.052613 -0.310918 0.387909 0.205352 -0.478563 -0.215469 5C 2py 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3.90403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.013734 0.057730 -0.002242 0.002800 -0.014776 -0.022452 0Cr 2s -0.036138 0.147694 -0.004520 0.004992 -0.035229 -0.051498 0Cr 3s -0.263083 1.098844 -0.040761 0.049862 -0.277106 -0.417668 0Cr 4s 0.594649 -2.434839 0.065367 -0.068006 0.571703 0.840063 0Cr 5s -2.110940 8.625676 0.047884 -0.114343 -1.795129 -2.732555 0Cr 6s 0.181542 -0.484765 -0.017095 0.012394 0.092097 0.142897 0Cr 1pz -0.008162 -0.004767 0.008463 -0.010747 0.000880 -0.001790 0Cr 1px -0.005498 0.006351 -0.003516 0.000861 -0.002010 -0.003764 0Cr 1py 0.000443 0.004834 0.005607 0.007625 0.001956 -0.003024 0Cr 2pz 0.033536 0.022168 -0.040091 0.051460 -0.006055 0.005436 0Cr 2px 0.027059 -0.037400 0.017608 -0.005559 0.012259 0.021601 0Cr 2py -0.002249 -0.023415 -0.025326 -0.035242 -0.009851 0.015741 0Cr 3pz -0.064409 -0.099545 0.077790 -0.119419 0.047225 0.039682 0Cr 3px -0.116581 0.265942 -0.059533 0.046732 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-0.079635 -0.060089 -0.371810 0.145620 -0.196586 4C 1s 0.003301 -0.007004 0.010420 -0.001504 -0.010964 0.009080 4C 2s 0.008111 -0.023141 0.031713 -0.005155 -0.033626 0.027782 4C 3s 0.130650 0.439598 -0.499583 0.107817 0.517540 -0.199299 4C 4s -1.252720 -1.054655 0.830959 -0.260376 -0.874050 0.123551 4C 5s 0.393407 -0.357731 0.456914 -0.022689 -0.054398 -0.429132 4C 1pz 0.021205 -0.104789 0.110394 -0.033391 -0.144804 0.175252 4C 1px 0.085971 -0.031051 0.089718 -0.014791 -0.142930 -0.033302 4C 1py -0.023042 -0.092776 0.105635 -0.023760 -0.145507 0.106449 4C 2pz -0.269997 0.366369 0.277599 0.178441 0.033203 -1.501975 4C 2px -0.638512 0.494017 -1.839799 0.414456 1.671699 0.407807 4C 2py -0.117329 0.593755 -0.638599 0.298868 0.718318 -0.823826 4C 3pz -1.773211 0.010267 -0.362185 -0.128708 -0.123003 0.075263 4C 3px -0.263281 -0.220315 0.143705 -0.096193 -0.052947 -0.063572 4C 3py -1.066938 -0.094448 -0.076994 -0.116421 -0.150130 0.036983 4C 1dz2 -0.015573 0.096782 -0.146004 0.029401 0.168966 0.038375 4C 1dxz 0.017007 0.014385 0.076514 -0.020290 -0.100564 -0.093657 4C 1dyz -0.018922 0.056636 -0.108790 0.041971 0.108422 -0.114840 4C 1dx2y2 -0.035824 0.020178 0.001915 0.031925 -0.012523 -0.046086 4C 1dxy -0.001892 0.026378 0.021028 -0.017022 -0.050598 -0.092271 4C 2dz2 0.203452 -0.485021 0.282819 -0.170240 -0.337979 0.401114 4C 2dxz -0.132969 0.068348 -0.252489 0.063810 0.204501 0.340847 4C 2dyz 0.104383 -0.264647 0.307774 -0.148085 -0.356912 0.450609 4C 2dx2y2 -0.297431 -0.130126 0.109235 -0.008736 -0.036557 -0.223415 4C 2dxy -0.372218 -0.045442 0.052952 0.027004 -0.029385 -0.222377 4C 1f0 -0.063409 0.046648 -0.130294 0.063554 0.106758 -0.233082 4C 1f+1 0.102864 0.061848 0.049392 -0.031207 -0.041714 0.325499 4C 1f-1 0.005858 0.189506 -0.133817 0.016867 0.144440 -0.051927 4C 1f+2 -0.035678 -0.146745 0.331276 -0.070399 -0.288918 -0.013969 4C 1f-2 -0.200372 -0.081087 -0.048215 0.011719 0.058513 0.071358 4C 1f+3 0.177039 0.101326 0.168126 -0.006748 -0.158257 -0.243703 4C 1f-3 0.048818 -0.217551 0.248487 -0.088062 -0.200659 0.064696 5C 1s 0.008489 -0.000993 -0.002328 -0.006794 0.003685 -0.005751 5C 2s 0.022830 -0.006046 -0.007943 -0.021633 0.012046 -0.017892 5C 3s -0.013225 0.320824 0.170763 0.467134 -0.244773 0.334810 5C 4s -1.150567 -1.310894 -0.480891 -1.139970 0.504776 -0.711904 5C 5s -0.594112 0.081635 -0.351047 -0.287770 0.160536 -0.226872 5C 1pz 0.143926 -0.000598 -0.011107 -0.021852 0.000927 -0.040185 5C 1px 0.049256 -0.080537 -0.019176 -0.080314 0.123373 -0.043354 5C 1py -0.084082 0.034305 0.014018 0.053724 -0.046435 0.056796 5C 2pz -1.029958 -0.203935 -0.209534 -0.400549 0.150378 -0.277626 5C 2px -0.338729 0.765117 0.390119 1.910678 -0.997833 0.938730 5C 2py 0.754675 0.024703 0.220903 0.055445 0.118513 0.172309 5C 3pz -0.265370 -0.593684 0.266448 0.040382 -0.020695 0.210595 5C 3px -0.246406 -0.327960 0.074877 -0.198494 -0.226328 -0.214658 5C 3py 0.338481 0.793662 -0.343736 -0.039371 -0.019179 -0.252996 5C 1dz2 0.109219 -0.003089 0.019571 0.008322 -0.032754 0.041145 5C 1dxz 0.040397 -0.016354 -0.011927 -0.055315 0.018924 -0.027124 5C 1dyz 0.119989 -0.014944 -0.005915 -0.132189 0.079907 -0.092756 5C 1dx2y2 -0.020579 -0.044441 -0.026342 -0.058935 0.038709 -0.081277 5C 1dxy 0.040441 0.002517 -0.009181 0.063515 -0.033959 0.050616 5C 2dz2 -0.259734 0.063519 0.005230 0.026524 -0.026818 -0.063853 5C 2dxz 0.311545 0.229334 0.120402 0.291147 0.011966 0.223919 5C 2dyz -0.051508 0.318447 0.080923 0.508960 -0.251063 0.333416 5C 2dx2y2 -0.442746 0.008548 -0.034031 0.069190 -0.023135 0.073542 5C 2dxy -0.404893 -0.164241 -0.095560 -0.211351 -0.017927 -0.249074 5C 1f0 0.141741 0.070506 0.018705 0.135054 -0.082211 0.043031 5C 1f+1 0.322275 -0.053751 -0.020496 -0.134531 0.077343 -0.019809 5C 1f-1 0.262506 -0.027106 -0.009840 -0.040195 0.032977 -0.006562 5C 1f+2 -0.174709 -0.197584 -0.066791 -0.326101 0.236118 -0.119893 5C 1f-2 -0.047209 -0.123575 -0.085320 -0.271560 0.101278 -0.207050 5C 1f+3 -0.018864 -0.060387 -0.028769 -0.202998 0.099040 -0.040536 5C 1f-3 0.061584 -0.130574 -0.072582 -0.199869 0.116254 -0.071789 6C 1s -0.009949 0.001484 -0.002217 -0.006620 -0.003917 0.005953 6C 2s -0.026707 0.006742 -0.007533 -0.020992 -0.012625 0.018706 6C 3s 0.008401 -0.297833 0.159421 0.443722 0.251865 -0.353913 6C 4s 1.355550 1.186512 -0.445305 -1.053974 -0.520333 0.763264 6C 5s 0.842313 -0.075199 -0.351248 -0.287934 -0.193809 0.223953 6C 1pz 0.159463 0.001224 0.009815 0.019906 -0.000849 -0.044753 6C 1px 0.055544 -0.078238 0.015671 0.076944 0.124537 -0.046621 6C 1py -0.098810 0.030197 -0.012274 -0.049898 -0.045087 0.063152 6C 2pz -1.179020 -0.113944 0.212491 0.397637 0.161464 -0.289278 6C 2px -0.398710 0.804504 -0.364081 -1.897176 -1.059086 0.938810 6C 2py 0.915618 -0.078414 -0.225690 -0.059850 0.119865 0.182543 6C 3pz -0.551156 -0.557623 -0.273958 -0.043644 -0.008830 0.218738 6C 3px -0.439401 -0.297245 -0.075743 0.201591 -0.212859 -0.212664 6C 3py 0.755453 0.738071 0.349397 0.045530 -0.036420 -0.262750 6C 1dz2 -0.116364 0.013787 0.019805 0.005402 0.031618 -0.044243 6C 1dxz -0.042358 0.025681 -0.010944 -0.057677 -0.022866 0.021907 6C 1dyz -0.137756 0.026591 -0.004553 -0.130581 -0.084108 0.093978 6C 1dx2y2 0.028419 0.030362 -0.023631 -0.054908 -0.037004 0.087273 6C 1dxy -0.044821 -0.001719 -0.009515 0.064058 0.036911 -0.047921 6C 2dz2 0.234139 -0.050740 0.002276 0.020530 0.024579 0.059312 6C 2dxz -0.393285 -0.186105 0.118291 0.299096 -0.003110 -0.226713 6C 2dyz 0.059367 -0.337734 0.070325 0.495103 0.265649 -0.339555 6C 2dx2y2 0.511305 -0.062269 -0.039243 0.075276 0.031652 -0.068095 6C 2dxy 0.476234 0.123533 -0.097871 -0.224500 0.009612 0.251889 6C 1f0 0.161830 0.066442 -0.018537 -0.134165 -0.086976 0.042161 6C 1f+1 0.338004 -0.068041 0.018484 0.138263 0.084348 -0.017286 6C 1f-1 0.279921 -0.028876 0.007375 0.040429 0.032766 -0.007908 6C 1f+2 -0.185801 -0.186196 0.063429 0.320414 0.244373 -0.125171 6C 1f-2 -0.062027 -0.109630 0.081199 0.266951 0.106780 -0.213237 6C 1f+3 -0.004730 -0.072233 0.027110 0.205756 0.107627 -0.034512 6C 1f-3 0.046223 -0.120084 0.068149 0.196575 0.120022 -0.074594 7C 1s -0.002519 0.007221 0.010589 -0.001901 0.011029 -0.009306 7C 2s -0.005809 0.023080 0.032123 -0.006340 0.033986 -0.028196 7C 3s -0.133573 -0.417120 -0.491639 0.120665 -0.526466 0.193456 7C 4s 1.146290 0.965482 0.779463 -0.267207 0.904564 -0.093941 7C 5s -0.613662 0.402892 0.457269 -0.028385 0.061624 0.414329 7C 1pz 0.014573 -0.095581 -0.111222 0.038040 -0.149312 0.171611 7C 1px 0.085479 -0.029213 -0.089193 0.019609 -0.144434 -0.036040 7C 1py -0.030944 -0.085828 -0.105581 0.027932 -0.148692 0.103775 7C 2pz -0.273645 0.471714 -0.256895 -0.187988 0.021330 -1.530035 7C 2px -0.645815 0.488903 1.844329 -0.470913 1.681268 0.423635 7C 2py -0.103257 0.649109 0.651334 -0.325060 0.714322 -0.836574 7C 3pz -1.327139 0.022520 0.351768 0.125854 -0.151754 0.050164 7C 3px -0.191296 -0.210925 -0.151406 0.099127 -0.056845 -0.068057 7C 3py -0.769341 -0.080744 0.068010 0.117516 -0.169691 0.020190 7C 1dz2 0.013577 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0.611631 0.076289 0.713326 2C 5s 0.007048 0.222402 0.961716 0.726428 -0.406084 -0.113709 2C 1pz 0.032664 -0.023328 -0.005762 -0.010864 -0.031663 -0.028957 2C 1px 0.104110 0.337311 -0.207209 0.124807 -0.002931 0.033174 2C 1py 0.069610 0.044737 -0.108375 0.090809 0.207228 0.236868 2C 2pz 0.169242 0.888051 -0.623965 0.261192 -0.042160 0.197080 2C 2px 0.413535 1.463295 -0.904959 0.485385 0.011281 0.200724 2C 2py 0.191964 0.726079 -0.551665 0.367381 0.336857 0.560975 2C 3pz 0.001151 0.069652 0.171019 0.192482 -0.007807 -0.010370 2C 3px -0.071376 -0.332496 0.085238 -0.092243 -0.079218 -0.068848 2C 3py -0.068140 -0.074723 0.163070 0.009136 -0.179432 -0.115648 2C 1dz2 0.076515 0.184743 -0.100764 0.071622 0.061540 0.097844 2C 1dxz -0.044490 -0.248697 0.098814 -0.068014 0.010290 -0.008074 2C 1dyz 0.023151 0.026079 -0.041068 0.028495 0.070452 0.052722 2C 1dx2y2 0.006768 0.015088 -0.036482 0.038546 0.081842 0.087030 2C 1dxy -0.001312 0.069377 -0.046736 -0.005934 -0.097067 -0.103728 2C 2dz2 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-0.214916 0.154593 5C 2dz2 -0.280810 0.115754 -0.155423 -0.337935 -0.097938 0.172053 5C 2dxz 0.357184 -0.140260 -0.011296 0.301548 -0.478916 0.265757 5C 2dyz 0.109913 -0.049598 -0.556463 -0.177615 0.506998 -0.549492 5C 2dx2y2 -0.055151 0.113788 -0.270336 -0.246124 0.420033 -0.360632 5C 2dxy -0.052372 0.018324 0.039857 -0.009603 0.695386 -0.469404 5C 1f0 -0.137433 0.067202 -0.025368 -0.120666 -0.316211 0.273258 5C 1f+1 0.131845 -0.099317 0.089737 0.200512 0.070865 -0.065141 5C 1f-1 0.023381 -0.027239 0.037714 0.045013 -0.114267 0.090272 5C 1f+2 0.178655 -0.034284 0.224556 0.259931 -0.073250 0.068931 5C 1f-2 -0.239102 0.117580 0.199164 -0.088354 -0.036754 0.072001 5C 1f+3 -0.306431 0.084048 -0.142354 -0.323757 -0.002576 0.075293 5C 1f-3 -0.139793 0.052005 0.034969 -0.073029 -0.031196 0.034506 6C 1s -0.004769 0.002159 -0.016313 0.014645 0.019668 0.019222 6C 2s -0.010966 0.007490 -0.048470 0.039969 0.058249 0.056926 6C 3s -0.011416 -0.186786 0.716788 -0.381201 -0.648177 -0.667739 6C 4s 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0.207576 0.150983 6C 2dz2 0.267752 0.128179 0.175722 -0.335916 0.093941 0.167488 6C 2dxz -0.348475 -0.155045 -0.001013 0.306757 0.469252 0.264932 6C 2dyz -0.114608 -0.050619 0.578002 -0.142743 -0.482019 -0.530094 6C 2dx2y2 0.051982 0.123157 0.275460 -0.233379 -0.410977 -0.361670 6C 2dxy 0.051980 0.017692 -0.036709 -0.011734 -0.675091 -0.464162 6C 1f0 -0.133728 -0.074544 -0.026733 0.121692 -0.304437 -0.266818 6C 1f+1 0.127186 0.108532 0.093971 -0.199088 0.065040 0.059509 6C 1f-1 0.020333 0.028612 0.042491 -0.042818 -0.110436 -0.091187 6C 1f+2 0.170650 0.044545 0.242196 -0.250691 -0.070178 -0.069550 6C 1f-2 -0.236359 -0.127564 0.203470 0.105166 -0.029431 -0.064852 6C 1f+3 -0.294020 -0.096367 -0.163901 0.320411 -0.003113 -0.077975 6C 1f-3 -0.138269 -0.057457 0.036154 0.076635 -0.028142 -0.034719 7C 1s 0.006903 -0.014508 -0.013676 -0.011390 0.006562 -0.013699 7C 2s 0.020545 -0.043178 -0.040699 -0.032780 0.017706 -0.038937 7C 3s -0.184191 0.310058 0.431870 0.317217 -0.125784 0.483181 7C 4s 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0.009839 -0.054910 0.060066 7C 2dz2 0.242968 -0.551774 -0.478700 -0.250330 -0.088857 -0.114820 7C 2dxz -0.060092 -0.127273 0.196013 -0.068011 0.301411 -0.110953 7C 2dyz 0.192374 -0.581906 -0.506696 -0.252238 0.147014 -0.277542 7C 2dx2y2 -0.094793 0.292528 0.200784 0.143623 -0.271293 0.186155 7C 2dxy -0.206673 0.448293 0.322510 0.123229 0.254195 -0.266053 7C 1f0 0.087017 -0.284444 -0.170479 -0.094022 -0.101386 0.194244 7C 1f+1 -0.080365 0.409464 0.193065 0.108640 -0.006970 -0.017831 7C 1f-1 0.041534 -0.049065 -0.068612 -0.053527 0.140363 -0.202303 7C 1f+2 -0.051476 0.038578 0.085681 0.026793 0.100463 -0.030010 7C 1f-2 0.047118 -0.010093 -0.106034 -0.033012 -0.058749 0.064940 7C 1f+3 0.065830 -0.228282 -0.072886 -0.051783 -0.107095 0.110071 7C 1f-3 -0.026259 0.107168 0.096887 0.047474 0.070417 -0.047899 8C 1s -0.002549 0.002427 -0.018238 0.010542 0.017122 0.014358 8C 2s -0.003491 0.012191 -0.058615 0.031838 0.065172 0.057094 8C 3s 0.018597 -0.168666 0.363630 -0.228146 -0.685922 -0.626453 8C 4s -0.190797 -0.108542 1.489898 -0.557261 -1.755793 -1.612718 8C 5s -0.372799 -0.601944 -0.874332 -0.695886 0.131704 -0.356778 8C 1pz -0.241084 -0.113004 -0.136934 0.233173 -0.117902 -0.150608 8C 1px -0.206546 -0.035380 -0.236516 0.291641 0.266056 0.242699 8C 1py -0.228328 -0.101973 0.029150 0.169051 -0.076898 -0.055438 8C 2pz -0.657146 -0.409519 -0.411923 0.732896 0.109618 0.026282 8C 2px -0.412870 -0.178548 -0.452812 0.556348 0.706150 0.718888 8C 2py -1.104753 -0.365691 -0.259886 1.044247 -0.782547 -0.827608 8C 3pz 0.214039 0.166460 0.212761 -0.075784 0.137708 0.165593 8C 3px 0.184177 0.131195 0.009889 -0.084327 -0.193062 -0.141838 8C 3py 0.262832 0.014487 -0.075389 -0.398830 0.000132 -0.029063 8C 1dz2 -0.049498 -0.019471 -0.100456 0.072087 -0.055081 -0.033180 8C 1dxz -0.320436 -0.128039 -0.072673 0.299433 -0.011679 -0.027311 8C 1dyz 0.045595 0.033827 -0.006648 -0.026540 0.208234 0.184885 8C 1dx2y2 -0.249755 -0.088206 0.022846 0.154769 0.064899 -0.002553 8C 1dxy -0.205598 -0.118439 -0.186785 0.248906 -0.197215 -0.199594 8C 2dz2 0.256444 0.121444 0.107757 -0.285228 0.012368 0.069403 8C 2dxz 0.152244 0.059539 -0.142112 -0.029149 -0.145832 -0.124915 8C 2dyz 0.217216 -0.035527 0.104183 -0.269323 -0.289289 -0.203912 8C 2dx2y2 0.134287 0.046267 0.260171 -0.240584 0.158320 0.151777 8C 2dxy -0.012713 -0.040104 0.210736 -0.088465 0.031015 0.051996 8C 1f0 -0.206285 -0.086228 -0.208953 0.272695 -0.044774 -0.075897 8C 1f+1 0.481218 0.154365 0.298069 -0.495054 -0.084669 -0.057376 8C 1f-1 0.177386 0.059185 0.170612 -0.215248 0.186379 0.144074 8C 1f+2 -0.129232 -0.028432 0.128474 0.040203 0.214871 0.152033 8C 1f-2 0.105129 0.058546 -0.162995 0.009772 -0.005927 0.038375 8C 1f+3 -0.184197 -0.164932 0.238435 -0.013028 -0.399826 -0.378520 8C 1f-3 -0.133526 -0.030907 0.104043 0.074688 0.348443 0.269294 9C 1s 0.002757 -0.002201 -0.005142 -0.002999 0.001658 -0.005192 9C 2s 0.007050 -0.006222 -0.014063 -0.007985 0.000584 -0.012591 9C 3s 0.010445 -0.114038 -0.063596 -0.037205 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0.177334 0.075682 -0.106362 2C 2dxy 0.142764 -0.087217 0.115307 0.124755 0.044972 -0.064410 2C 1f0 0.201173 -0.176624 0.432101 0.486324 0.175207 -0.272580 2C 1f+1 -0.192851 0.079893 0.200765 0.211586 0.096472 -0.155623 2C 1f-1 0.143562 -0.121356 -0.034111 -0.014791 -0.024423 0.023492 2C 1f+2 -0.255124 0.178787 0.319643 0.364411 0.107887 -0.217855 2C 1f-2 0.115020 -0.134308 0.142780 0.140048 0.074115 -0.088160 2C 1f+3 -0.001511 -0.014281 0.015321 0.004192 0.009978 -0.007456 2C 1f-3 0.558654 -0.464461 -0.126766 -0.167753 -0.026954 0.084181 3C 1s -0.007518 -0.014870 0.002503 0.000871 -0.004795 0.004505 3C 2s -0.028571 -0.053986 0.007688 0.001193 -0.018823 0.017884 3C 3s 0.273404 0.444443 -0.054929 0.005379 0.181840 -0.170836 3C 4s 0.895603 1.926590 -0.044924 0.160036 0.565593 -0.649814 3C 5s -0.594083 0.015785 -0.535427 -0.130729 0.364459 0.042871 3C 1pz -0.041007 -0.046059 -0.022888 -0.028850 -0.026715 0.037061 3C 1px 0.108770 0.213543 0.029063 0.048540 0.005805 -0.025768 3C 1py -0.064600 -0.074071 0.007983 0.029361 0.001688 -0.009186 3C 2pz -0.003410 0.344726 0.260822 0.214082 -0.459158 0.381897 3C 2px 0.333479 0.721511 0.215396 0.238971 -0.057330 -0.079390 3C 2py -0.515864 -0.782584 0.265209 0.090576 -0.844935 0.899952 3C 3pz -0.054890 0.068725 -0.143542 -0.072987 0.183915 -0.076049 3C 3px -0.068368 -0.148655 -0.040710 -0.016676 0.002221 0.048469 3C 3py 0.093333 0.051345 0.017425 -0.048680 0.042031 -0.117025 3C 1dz2 0.043497 -0.005206 0.103123 0.048572 -0.157794 0.134091 3C 1dxz 0.027621 0.002141 -0.075608 -0.068434 0.133962 -0.117688 3C 1dyz -0.094742 -0.117516 -0.022433 -0.008288 -0.017472 0.037665 3C 1dx2y2 -0.021280 0.008959 0.017205 0.025172 -0.008656 0.006458 3C 1dxy 0.096420 0.073327 -0.054043 -0.022635 0.166756 -0.162171 3C 2dz2 -0.077354 -0.001762 0.172083 0.082899 -0.376494 0.369334 3C 2dxz 0.046716 0.065089 0.063511 0.063947 -0.058774 0.033689 3C 2dyz 0.121452 0.096570 -0.115354 -0.083508 0.145673 -0.094491 3C 2dx2y2 -0.085821 -0.031934 0.123761 0.066691 -0.289187 0.290582 3C 2dxy 0.000845 0.015337 0.022150 -0.014307 -0.097482 0.111894 3C 1f0 -0.027241 0.030158 0.047022 0.023482 -0.138249 0.142594 3C 1f+1 -0.016432 -0.096467 0.338928 0.160797 -0.543581 0.478220 3C 1f-1 0.076823 0.054347 -0.228873 -0.166557 0.438375 -0.395260 3C 1f+2 0.082888 0.063830 0.126088 0.061818 -0.163592 0.130180 3C 1f-2 0.010610 0.067645 -0.099004 -0.031722 0.179034 -0.152385 3C 1f+3 -0.242111 -0.363032 -0.209628 -0.151568 0.287686 -0.240839 3C 1f-3 0.133843 0.152151 0.187811 0.102502 -0.228415 0.180074 4C 1s 0.021053 -0.020813 0.000384 -0.001473 0.004608 -0.000376 4C 2s 0.059920 -0.058042 -0.000477 -0.005629 0.011549 -0.001090 4C 3s -0.626859 0.452384 0.047219 0.090508 -0.065239 0.099090 4C 4s 0.678453 0.151575 -0.313044 -0.449461 0.163521 -0.508942 4C 5s -0.354032 0.071372 0.209413 0.113631 0.344193 -0.630062 4C 1pz 0.334567 -0.327145 0.021065 0.024332 -0.005753 -0.013897 4C 1px 0.001893 -0.032668 0.026462 0.031346 0.002601 -0.013332 4C 1py 0.190791 -0.179212 -0.072336 -0.084044 -0.036403 0.048904 4C 2pz -1.392820 1.655290 0.065873 0.145165 0.022718 -0.117695 4C 2px 0.391077 -0.004033 0.015072 0.082008 -0.039994 -0.028036 4C 2py -0.573862 0.787511 0.873717 1.047578 0.337796 -0.626064 4C 3pz 0.124044 -0.080396 0.095229 -0.169787 -0.084314 -0.525630 4C 3px 0.115289 -0.070470 -0.016877 -0.194284 -0.006357 -0.090521 4C 3py 0.215572 -0.025055 0.053778 -0.077319 0.040657 -0.457262 4C 1dz2 -0.159356 0.148708 0.103232 0.132792 0.027782 -0.048085 4C 1dxz -0.120766 0.046613 0.064110 0.060271 0.036765 -0.042140 4C 1dyz -0.192589 0.236917 -0.097022 -0.109976 -0.043355 0.057747 4C 1dx2y2 0.053022 -0.026428 0.148238 0.186719 0.029405 -0.085011 4C 1dxy -0.107692 0.099577 0.016898 0.025711 -0.011904 -0.013197 4C 2dz2 0.441947 -0.575036 0.264702 0.208484 0.164582 -0.207997 4C 2dxz 0.358134 -0.354257 0.265306 0.301360 0.103263 -0.110287 4C 2dyz 0.597167 -0.615309 -0.326054 -0.364229 -0.153554 0.180379 4C 2dx2y2 -0.441009 0.523814 0.213464 0.228982 0.084524 -0.264908 4C 2dxy 0.244185 -0.121828 0.179710 0.206357 0.053227 -0.165186 4C 1f0 0.166495 -0.102198 -0.338688 -0.404479 -0.122405 0.243764 4C 1f+1 0.020756 -0.092192 -0.259960 -0.285645 -0.080745 0.200226 4C 1f-1 -0.310281 0.280605 -0.019868 -0.012204 -0.004943 0.012937 4C 1f+2 -0.067327 0.098264 -0.325466 -0.354423 -0.166983 0.198350 4C 1f-2 0.033302 -0.010813 -0.041969 -0.046405 -0.019641 0.034149 4C 1f+3 0.076385 -0.084088 0.047274 0.061844 0.019651 -0.018525 4C 1f-3 -0.034707 -0.074717 0.096342 0.082132 0.084075 -0.064061 5C 1s -0.008773 -0.018569 0.001481 -0.003735 -0.006013 0.004660 5C 2s -0.026772 -0.053892 0.003258 -0.010554 -0.016757 0.013980 5C 3s 0.383500 0.573572 0.008348 0.115008 0.204491 -0.225153 5C 4s -0.823516 -0.574757 -0.241625 -0.491406 -0.523177 0.729363 5C 5s -0.061701 -0.397861 0.002534 -0.192179 -0.397006 0.743152 5C 1pz -0.132688 -0.222392 0.029873 0.023804 -0.091825 0.095472 5C 1px -0.034110 -0.111445 0.009069 0.010612 -0.025037 0.026521 5C 1py 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1f+2 -0.203615 0.261973 0.031082 0.015826 -0.015601 0.019563 3C 1f-2 -0.020143 -0.016609 0.005192 -0.021691 -0.000701 0.087686 3C 1f+3 -0.210019 0.306123 -0.006782 -0.003412 -0.020641 0.061648 3C 1f-3 -0.270562 0.298881 0.024814 0.017965 -0.024712 0.031934 4C 1s 0.002984 -0.001292 0.000978 0.000990 -0.012314 -0.000415 4C 2s 0.009320 -0.004375 0.003125 0.001190 -0.034869 0.004604 4C 3s -0.299320 0.191197 -0.117202 0.257685 0.806442 -0.882778 4C 4s 0.959994 -0.855906 0.486459 -1.046994 -2.452108 3.761681 4C 5s 0.111666 -0.599209 -0.246825 -0.466431 -1.086332 0.355724 4C 1pz 0.054718 0.004628 -0.003577 -0.023116 -0.093030 0.048295 4C 1px 0.015507 -0.010986 0.015919 -0.014234 -0.057890 0.047459 4C 1py 0.035574 0.006033 0.006207 -0.022918 -0.102292 0.071423 4C 2pz 0.412533 -0.142598 0.087861 -0.643901 -0.648379 1.281413 4C 2px -0.285704 -0.138164 0.060628 0.070908 -0.081376 0.601519 4C 2py 0.144002 -0.194983 0.043839 -0.297569 -0.210737 0.762978 4C 3pz -0.114828 -0.549445 0.096869 0.077342 0.061462 0.391631 4C 3px 0.136036 -0.071360 -0.177738 0.348920 0.034166 0.012887 4C 3py 0.091791 -0.371425 -0.029768 0.134080 0.067181 0.107809 4C 1dz2 -0.086822 0.013982 -0.027610 0.038175 0.224913 -0.145257 4C 1dxz 0.011600 -0.008768 0.028087 0.048674 -0.030316 -0.127931 4C 1dyz -0.045471 0.005155 -0.001897 0.028855 0.155577 -0.067191 4C 1dx2y2 0.068536 -0.023593 0.015886 -0.092153 -0.137389 0.227824 4C 1dxy 0.077408 -0.026969 0.047081 -0.049708 -0.142244 0.138327 4C 2dz2 0.087675 -0.001302 -0.042522 0.116527 -0.043755 -0.237719 4C 2dxz -0.137077 0.005365 -0.018807 0.104124 0.006100 0.038095 4C 2dyz 0.117407 -0.048104 0.058254 -0.107751 -0.530294 0.433812 4C 2dx2y2 0.116253 -0.050556 0.017359 -0.140493 -0.101545 0.376778 4C 2dxy -0.017327 -0.160651 0.013266 -0.100669 -0.155643 0.475725 4C 1f0 0.029000 -0.022866 0.027240 0.010337 -0.179948 -0.059074 4C 1f+1 -0.257223 0.114127 -0.064306 0.204679 0.536073 -0.524404 4C 1f-1 0.042792 0.026347 0.017826 -0.021690 -0.071230 -0.008340 4C 1f+2 0.064886 0.009282 0.028622 -0.115024 -0.133989 0.323112 4C 1f-2 -0.216001 0.011724 -0.065716 0.106137 0.448182 -0.135207 4C 1f+3 -0.115416 -0.021888 -0.039551 0.041136 0.332348 -0.133104 4C 1f-3 -0.100801 0.048752 -0.059054 0.158182 0.351236 -0.453398 5C 1s -0.000326 0.007693 -0.000781 0.001223 -0.000400 0.002684 5C 2s -0.001550 0.021128 -0.001861 0.003649 -0.000005 0.007702 5C 3s 0.527236 -0.756769 0.028108 -0.007077 -0.024727 -0.365778 5C 4s -1.939566 2.386091 0.020665 0.058825 0.329498 1.317036 5C 5s -0.134347 1.064653 -0.245458 -0.217427 0.185784 0.049437 5C 1pz 0.027689 -0.006847 -0.021335 0.006011 -0.008665 -0.018057 5C 1px -0.022075 0.050129 0.007637 0.002671 -0.007621 0.020990 5C 1py -0.024468 0.000557 0.024962 -0.005431 0.017758 0.006083 5C 2pz -1.190636 1.003770 0.036306 -0.250849 -0.144017 0.354052 5C 2px -0.577349 0.550523 0.022346 0.074211 -0.005785 0.857787 5C 2py 1.503866 -1.302318 -0.039247 0.230930 0.133482 -0.458496 5C 3pz -0.260460 0.428507 0.242060 0.046345 0.027595 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34O 2dz2 0.146838 0.154403 0.004124 -0.014883 0.026474 -0.086014 34O 2dxz -0.083402 -0.108586 -0.017174 -0.015438 -0.016804 0.016310 34O 2dyz -0.011967 -0.010915 -0.001814 0.002059 0.003428 0.026121 34O 2dx2y2 -0.187426 -0.212270 -0.008798 -0.022047 -0.001295 0.179840 34O 2dxy 0.178595 0.189159 0.017387 -0.015375 -0.034982 -0.097812 34O 1f0 -0.009341 -0.013820 0.001138 -0.000601 -0.000587 0.014339 34O 1f+1 0.018347 0.021005 -0.004625 0.007183 -0.005815 -0.019212 34O 1f-1 0.009326 0.014592 -0.000739 0.005639 -0.006839 -0.014787 34O 1f+2 0.044768 0.057665 -0.001469 0.000439 0.000596 -0.012082 34O 1f-2 0.032398 0.041716 0.005933 0.000862 0.003904 -0.015207 34O 1f+3 0.032624 0.034394 -0.004955 -0.001354 -0.006538 -0.016780 34O 1f-3 0.014390 0.020713 -0.002510 -0.004279 -0.006184 0.000864 35O 1s -0.005957 -0.005559 -0.000261 0.003932 -0.012928 -0.011583 35O 2s -0.018112 -0.018220 -0.001356 0.009826 -0.038767 -0.029604 35O 3s 0.085115 0.117968 0.010694 0.023112 0.161777 -0.061699 35O 4s 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0Cr 1s -0.010720 -0.009364 0.007018 -0.020601 -0.000163 0.003594 0Cr 2s -0.026662 -0.020717 0.015144 -0.053473 -0.001357 0.009529 0Cr 3s -0.203232 -0.173488 0.129410 -0.394303 -0.004647 0.069259 0Cr 4s 0.423061 0.289807 -0.212007 0.855718 0.025929 -0.137301 0Cr 5s -1.482655 0.018701 -0.015320 -3.237818 0.116913 0.437517 0Cr 6s 0.107627 -0.101816 0.068063 0.414386 -0.139199 0.172483 0Cr 1pz 0.000567 0.004886 -0.002998 0.002529 0.000684 0.000316 0Cr 1px -0.001766 -0.012409 0.007796 -0.002866 0.003807 -0.001176 0Cr 1py 0.002831 -0.001282 0.002605 -0.003397 0.000383 -0.000804 0Cr 2pz -0.006629 -0.025573 0.016184 -0.018965 -0.001609 -0.002146 0Cr 2px 0.013430 0.061251 -0.037901 0.022194 -0.018776 0.004354 0Cr 2py -0.016620 0.005418 -0.014894 0.020529 -0.002391 0.003490 0Cr 3pz 0.074094 0.083960 -0.060542 0.142933 0.000763 0.005842 0Cr 3px -0.119747 -0.178336 0.102467 -0.219523 0.065025 0.007344 0Cr 3py 0.076066 -0.007139 0.063733 -0.113698 0.010271 -0.005433 0Cr 1dz2 0.004526 0.021556 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0.022598 0.000621 -0.003735 1Cr 2s 0.027311 -0.024844 0.014731 0.057009 0.000689 -0.009867 1Cr 3s 0.211751 -0.206854 0.128056 0.429841 0.010406 -0.071917 1Cr 4s -0.437052 0.358474 -0.207037 -0.913886 -0.004850 0.144274 1Cr 5s 1.517379 -0.199831 -0.055676 3.291077 0.217172 -0.420977 1Cr 6s -0.112837 -0.094387 0.086533 -0.409742 -0.113835 -0.192042 1Cr 1pz 0.000346 -0.004891 0.002846 0.002843 -0.000744 0.000218 1Cr 1px -0.001730 0.012924 -0.007935 -0.004188 -0.003709 -0.001783 1Cr 1py 0.002689 0.001247 -0.002356 -0.003668 -0.000256 -0.000849 1Cr 2pz -0.005761 0.025404 -0.014998 -0.020958 0.001988 -0.001897 1Cr 2px 0.013310 -0.063805 0.038167 0.028578 0.018545 0.007369 1Cr 2py -0.016386 -0.005172 0.013365 0.022173 0.001874 0.003794 1Cr 3pz 0.072900 -0.082635 0.052120 0.151808 -0.001310 0.005496 1Cr 3px -0.119665 0.188415 -0.096593 -0.236243 -0.068078 -0.003446 1Cr 3py 0.078573 0.006236 -0.055698 -0.120726 -0.009860 -0.006713 1Cr 1dz2 -0.004131 0.024311 -0.018511 0.006193 0.000528 0.004662 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-0.018984 0.032127 -0.002659 -0.005554 -0.002355 0.005185 2C 3s 0.189598 -0.386670 0.062630 0.040261 0.062297 -0.216998 2C 4s -0.386667 0.737778 -0.177243 -0.056496 -0.216998 0.753811 2C 5s 0.456617 -1.450791 -0.155045 0.063503 0.399251 0.016976 2C 1pz 0.121381 -0.247353 0.001322 0.020065 0.011120 -0.035019 2C 1px 0.006764 0.014593 -0.006362 0.034493 0.018130 -0.009375 2C 1py 0.016584 -0.060334 -0.004847 0.022039 0.006809 -0.023598 2C 2pz -0.473586 0.391303 -0.196353 -0.133525 -0.225168 0.515599 2C 2px 0.018115 0.259853 -0.061282 0.308898 0.056284 0.098953 2C 2py -0.394596 0.753555 -0.076200 -0.163351 -0.079916 0.372192 2C 3pz -0.013598 -0.113697 0.006940 -0.001923 0.079402 -0.047420 2C 3px -0.047509 -0.004695 0.043487 -0.048372 -0.092451 -0.065333 2C 3py 0.047185 -0.118563 0.013774 -0.006476 0.019988 -0.003386 2C 1dz2 0.050262 -0.077174 -0.016317 0.028487 -0.009943 0.006210 2C 1dxz 0.031047 -0.070428 0.000569 -0.013848 -0.006836 0.018160 2C 1dyz 0.101134 -0.059230 -0.011371 0.050511 -0.005767 0.012685 2C 1dx2y2 -0.032830 0.081850 0.004560 0.000302 0.005098 -0.015139 2C 1dxy 0.151962 -0.088078 -0.004506 0.111401 0.018901 -0.004065 2C 2dz2 -0.057785 0.034073 -0.058624 0.081308 -0.034919 0.120524 2C 2dxz -0.255356 0.234997 -0.011017 -0.121411 -0.092379 0.004158 2C 2dyz -0.158682 0.439278 -0.015354 -0.048758 -0.068210 0.191737 2C 2dx2y2 0.088402 -0.062748 0.033177 0.090043 0.042402 0.017758 2C 2dxy 0.003034 0.137924 0.005852 0.078939 -0.025946 0.035668 2C 1f0 -0.260268 0.230522 0.003766 -0.091706 -0.025612 0.044329 2C 1f+1 0.477155 -0.446611 -0.017964 0.261047 0.033269 -0.039166 2C 1f-1 -0.209348 0.415710 0.019441 -0.078120 -0.041345 0.066161 2C 1f+2 0.005541 0.029975 0.013822 0.033908 0.016126 -0.025732 2C 1f-2 0.230981 -0.188835 -0.014478 0.117299 -0.005034 -0.000430 2C 1f+3 0.022156 -0.020100 -0.003391 0.004295 -0.008749 -0.000738 2C 1f-3 0.229961 -0.235400 -0.014294 0.120010 0.007813 -0.041290 3C 1s 0.006217 0.001099 -0.012018 -0.007935 -0.001106 0.002392 3C 2s 0.015241 0.004067 -0.033703 -0.021624 -0.002011 0.009028 3C 3s -0.075557 -0.064706 0.280528 0.122478 0.001043 -0.243235 3C 4s 0.419163 0.157160 -0.714901 -0.230394 -0.116877 0.883094 3C 5s 0.065134 0.424958 0.355508 0.141633 -0.152215 0.335612 3C 1pz -0.089973 -0.012761 0.113874 0.055104 0.000723 -0.017647 3C 1px 0.070616 0.003429 -0.050333 -0.006101 0.019390 -0.002414 3C 1py 0.084411 0.021376 -0.106227 -0.034680 0.006497 0.025583 3C 2pz 0.358357 0.135714 -0.583464 -0.355045 -0.086454 0.471365 3C 2px 0.621036 0.090402 -0.767617 -0.124635 -0.005226 0.493461 3C 2py -0.359595 -0.116587 0.945976 0.627650 0.137767 -0.651392 3C 3pz 0.034082 0.044273 0.056618 0.015879 -0.043544 -0.046989 3C 3px -0.054869 0.000188 0.075709 -0.041936 -0.105683 -0.101124 3C 3py -0.037848 -0.052903 -0.071597 -0.025112 0.030542 0.012291 3C 1dz2 0.000511 -0.003854 -0.024272 -0.035778 -0.008931 0.000956 3C 1dxz -0.059273 -0.006468 0.033308 0.020869 -0.007164 0.024853 3C 1dyz -0.010270 -0.017355 0.002710 -0.093480 -0.001684 -0.046289 3C 1dx2y2 0.053368 -0.006219 -0.042544 -0.032054 0.002329 -0.016409 3C 1dxy 0.069030 -0.002160 -0.130822 -0.134768 -0.014741 -0.016042 3C 2dz2 0.014758 0.024930 0.059599 0.038529 0.005106 -0.023683 3C 2dxz 0.193774 0.029705 -0.335398 -0.251414 -0.097453 0.070326 3C 2dyz -0.225899 -0.034219 0.367078 0.080256 0.009528 -0.308742 3C 2dx2y2 0.027522 -0.037304 0.052947 0.064730 -0.007794 -0.045696 3C 2dxy -0.177912 -0.040006 0.289965 0.186545 0.073840 -0.077611 3C 1f0 -0.059658 -0.003184 0.137964 0.080858 0.015013 -0.023394 3C 1f+1 -0.091157 -0.002803 0.230039 0.233511 0.029992 -0.027919 3C 1f-1 -0.242187 -0.003986 0.460802 0.377323 0.050753 -0.080682 3C 1f+2 -0.167672 0.000168 0.413974 0.390648 0.030625 -0.070614 3C 1f-2 0.160331 -0.012198 -0.311516 -0.281481 -0.042246 0.017788 3C 1f+3 -0.101854 0.023073 0.227341 0.298938 0.012019 0.000916 3C 1f-3 -0.044397 0.002816 0.155049 0.164558 0.003762 -0.023946 4C 1s 0.013375 -0.001937 0.002070 0.005777 0.000723 0.005922 4C 2s 0.028700 -0.000469 0.006412 0.011825 0.002399 0.012148 4C 3s 0.616181 -0.983600 -0.166502 0.275040 0.071215 0.198014 4C 4s -3.583566 4.309061 0.742240 -1.620454 -0.235001 -1.366599 4C 5s -0.490284 1.312041 0.435011 -0.081832 -0.297384 0.278878 4C 1pz 0.011151 -0.009338 -0.008141 0.013030 -0.002999 -0.028926 4C 1px 0.000400 0.018407 -0.004687 0.006002 0.013705 -0.010246 4C 1py 0.006977 0.014189 -0.004300 0.002343 0.001821 -0.024852 4C 2pz -1.436999 2.081995 0.051770 -0.675551 -0.517892 0.140598 4C 2px -1.063838 0.981278 -0.052854 -0.033423 0.413675 0.414095 4C 2py -1.257496 1.485525 -0.002582 -0.300381 -0.121348 0.283117 4C 3pz 0.202944 -0.612110 0.043250 -0.014621 0.253960 -0.199749 4C 3px -0.366729 0.068242 -0.009766 -0.319477 0.057153 0.348058 4C 3py -0.120214 -0.325958 0.036895 -0.043310 0.137612 0.030201 4C 1dz2 0.044389 -0.126991 0.002135 -0.012823 0.012751 -0.005476 4C 1dxz 0.214304 -0.278658 -0.005361 0.070068 0.058217 0.047179 4C 1dyz -0.050286 -0.082143 -0.000738 -0.010671 0.027544 -0.028237 4C 1dx2y2 -0.218221 0.288928 0.009128 -0.102064 -0.020809 -0.046545 4C 1dxy -0.082545 0.074424 -0.012825 -0.035906 0.009247 -0.026115 4C 2dz2 0.316542 -0.288385 0.056498 0.070899 -0.056884 -0.144557 4C 2dxz 0.054937 0.029584 -0.007217 0.295514 0.253711 0.107619 4C 2dyz -0.103520 0.361225 0.117592 -0.117092 0.019156 -0.192148 4C 2dx2y2 -0.595165 0.509690 -0.017497 -0.176328 -0.125745 -0.077378 4C 2dxy -0.553725 0.611575 0.016965 -0.062648 0.043173 -0.034923 4C 1f0 0.446515 -0.446498 -0.025043 0.209057 0.035565 -0.014394 4C 1f+1 0.162959 -0.328351 -0.006830 -0.016545 0.042282 0.032475 4C 1f-1 0.125530 -0.081006 0.008968 0.052035 -0.019601 0.030301 4C 1f+2 -0.414903 0.535541 0.032240 -0.259943 -0.067891 -0.032568 4C 1f-2 -0.405924 0.343345 0.002903 -0.202045 -0.022706 0.045647 4C 1f+3 -0.275278 0.252738 0.006305 -0.192907 -0.064333 0.024106 4C 1f-3 0.315480 -0.464149 -0.020980 0.088270 -0.008242 -0.021144 5C 1s -0.006777 -0.001643 0.005957 0.015963 0.003804 0.006470 5C 2s -0.015647 -0.005090 0.013730 0.034706 0.008334 0.011854 5C 3s -0.393432 0.099740 0.750454 0.777057 0.078942 0.230693 5C 4s 2.097533 -0.515534 -3.595429 -4.537646 -0.583006 -1.536177 5C 5s 0.272466 -0.346511 -0.912578 -0.468953 -0.348233 0.312823 5C 1pz -0.003259 0.013345 0.023348 0.000889 -0.006067 -0.031168 5C 1px 0.008609 0.012339 0.004852 0.010735 0.030825 -0.019669 5C 1py 0.016284 -0.017426 -0.038512 -0.007963 0.001137 0.047488 5C 2pz 0.574678 -0.004084 -1.295523 -0.990008 -0.844436 0.686655 5C 2px 1.417101 0.065913 -2.041760 -1.998691 1.540557 -0.884714 5C 2py -1.102546 -0.009630 2.013955 1.586635 0.686790 -0.679552 5C 3pz -0.039464 0.152454 0.182501 0.120728 -0.190952 -0.117493 5C 3px -0.023193 0.115952 -0.097353 -0.554881 0.054634 0.285678 5C 3py -0.074989 -0.206831 -0.210498 -0.063008 0.273698 0.089506 5C 1dz2 -0.079440 -0.004638 0.082238 0.106014 -0.037818 0.070463 5C 1dxz -0.130444 -0.012851 0.240496 0.192382 0.119224 -0.027396 5C 1dyz -0.070087 0.019280 0.089970 0.164991 0.079734 0.000131 5C 1dx2y2 0.120950 0.020228 -0.222508 -0.246979 0.044519 -0.101959 5C 1dxy 0.086411 0.000060 -0.201579 -0.111776 -0.126393 0.089466 5C 2dz2 -0.296211 -0.005504 0.510682 0.564571 -0.162390 0.193559 5C 2dxz 0.045698 -0.018478 0.064338 0.223842 0.387175 -0.250007 5C 2dyz 0.046868 0.044987 0.043192 0.180475 0.277369 0.159401 5C 2dx2y2 0.695984 0.050703 -0.847321 -0.842892 0.169803 -0.180758 5C 2dxy -0.269529 0.018337 0.319799 0.164089 -0.494239 0.390850 5C 1f0 -0.151483 0.012727 0.351646 0.325642 0.109750 -0.097129 5C 1f+1 -0.297048 -0.014613 0.390468 0.335455 -0.013367 0.051377 5C 1f-1 0.081744 -0.002389 -0.155812 -0.181934 0.043784 -0.025732 5C 1f+2 0.073492 -0.004908 -0.281741 -0.359289 -0.055836 -0.001291 5C 1f-2 0.039234 0.008220 -0.040572 -0.047785 -0.154432 0.019498 5C 1f+3 -0.170291 -0.004167 0.155938 0.129593 -0.061765 0.106367 5C 1f-3 0.307625 0.004611 -0.707748 -0.711342 -0.068059 0.042119 6C 1s 0.006327 -0.001992 0.007097 -0.015868 0.004638 -0.005646 6C 2s 0.014608 -0.005842 0.016213 -0.034355 0.009831 -0.010120 6C 3s 0.384280 0.066678 0.811288 -0.728798 0.107365 -0.211098 6C 4s -2.024465 -0.352713 -3.938152 4.342533 -0.774406 1.393437 6C 5s -0.271461 -0.327263 -0.946992 0.404119 -0.288841 -0.357944 6C 1pz -0.003249 -0.012403 -0.024027 0.000113 0.010638 -0.029592 6C 1px 0.009074 -0.013704 -0.004842 0.010355 -0.027439 -0.024261 6C 1py 0.016052 0.016256 0.039800 -0.006173 -0.008325 0.046447 6C 2pz 0.555428 -0.034476 1.374714 -0.899789 0.733444 0.821472 6C 2px 1.373366 -0.175753 2.204482 -1.826010 -1.417217 -1.161514 6C 2py -1.070300 0.078316 -2.142292 1.440063 -0.573096 -0.782432 6C 3pz -0.052580 -0.157638 -0.187840 0.113741 0.210104 -0.087291 6C 3px -0.035133 -0.130147 0.136960 -0.540496 -0.102916 0.270014 6C 3py -0.055590 0.213489 0.211066 -0.056406 -0.287208 0.047957 6C 1dz2 0.077347 -0.008999 0.090306 -0.100991 -0.028144 -0.076020 6C 1dxz 0.126492 -0.020333 0.255932 -0.174684 0.114010 0.047552 6C 1dyz 0.065899 0.015416 0.102432 -0.164427 0.078325 0.015299 6C 1dx2y2 -0.116811 0.031647 -0.241569 0.229645 0.030797 0.109056 6C 1dxy -0.084733 0.005200 -0.211325 0.095631 -0.112770 -0.109863 6C 2dz2 0.283935 -0.033701 0.555876 -0.526610 -0.136809 -0.220993 6C 2dxz -0.051341 -0.015587 0.076205 -0.226553 0.345183 0.316293 6C 2dyz -0.044127 0.045681 0.053971 -0.182653 0.299024 -0.103971 6C 2dx2y2 -0.673506 0.091557 -0.915928 0.781969 0.149097 0.211699 6C 2dxy 0.268429 -0.005178 0.339790 -0.132281 -0.433374 -0.475243 6C 1f0 -0.146421 -0.002096 -0.376845 0.300746 -0.093649 -0.114041 6C 1f+1 -0.290703 0.033643 -0.419328 0.305671 0.007626 0.054305 6C 1f-1 0.078478 -0.002985 0.169173 -0.170752 -0.040548 -0.033525 6C 1f+2 0.068064 -0.002734 0.307315 -0.340865 0.054461 0.008229 6C 1f-2 0.039262 -0.010369 0.044888 -0.047373 0.150181 0.047731 6C 1f+3 -0.167398 0.017554 -0.169067 0.117531 0.046979 0.115591 6C 1f-3 0.295733 -0.030661 0.762526 -0.659845 0.058324 0.051499 7C 1s -0.013660 -0.001869 0.002248 -0.006112 0.001522 -0.005578 7C 2s -0.029317 -0.000201 0.006700 -0.012548 0.004023 -0.011282 7C 3s -0.626800 -0.998260 -0.147702 -0.262292 0.096631 -0.180211 7C 4s 3.652202 4.365040 0.647155 1.611919 -0.414535 1.280498 7C 5s 0.492991 1.315403 0.429415 0.065534 -0.248891 -0.322549 7C 1pz 0.013374 0.009383 0.007345 0.014113 0.007379 -0.027870 7C 1px -0.000429 -0.020173 0.005483 0.006891 -0.012096 -0.012181 7C 1py 0.007874 -0.015444 0.004824 0.003664 0.001984 -0.024759 7C 2pz -1.474746 -2.099600 -0.017712 -0.634088 0.488006 0.217982 7C 2px -1.056784 -0.980107 0.062699 0.008592 -0.479587 0.354155 7C 2py -1.276089 -1.488793 0.017209 -0.262921 0.072379 0.302033 7C 3pz 0.228877 0.600277 -0.034885 -0.041030 -0.219591 -0.233078 7C 3px -0.364253 -0.069914 0.025320 -0.316302 -0.112794 0.336357 7C 3py -0.103774 0.324877 -0.034696 -0.059567 -0.141226 0.011470 7C 1dz2 -0.043220 -0.128246 0.002193 0.019347 0.011452 0.007762 7C 1dxz -0.219778 -0.279913 -0.003061 -0.065290 0.065100 -0.037800 7C 1dyz 0.052853 -0.083996 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0Cr 5s -0.034337 2.177470 -0.525834 -0.104959 0.788757 -1.615705 0Cr 6s 0.039045 -0.566542 0.036279 0.051520 -0.144077 0.261005 0Cr 1pz 0.001905 -0.001792 0.001256 0.006974 -0.001154 -0.001109 0Cr 1px 0.000271 0.007203 -0.001381 -0.000704 0.001539 -0.003862 0Cr 1py 0.007000 0.001306 0.003598 -0.003200 -0.001961 -0.001393 0Cr 2pz -0.007781 0.009176 -0.007110 -0.029127 0.005083 0.007714 0Cr 2px -0.002056 -0.034647 0.008290 0.006000 -0.009386 0.024041 0Cr 2py -0.030294 -0.007199 -0.020738 0.014196 0.010175 0.005968 0Cr 3pz 0.017422 -0.039141 0.039530 0.070921 -0.011130 -0.044378 0Cr 3px 0.007858 0.108014 -0.048167 -0.022507 0.057902 -0.141759 0Cr 3py 0.085729 0.032059 0.097529 -0.042415 -0.039558 -0.015773 0Cr 1dz2 -0.004830 0.013508 0.000323 0.002046 0.007033 0.005366 0Cr 1dxz 0.006232 0.028309 -0.005824 0.015388 -0.002524 0.003663 0Cr 1dyz -0.004908 0.002929 -0.005855 0.006472 0.013068 -0.001045 0Cr 1dx2y2 -0.003878 -0.034420 0.000272 -0.007710 -0.000728 -0.010778 0Cr 1dxy 0.025528 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0.016919 0.015324 -0.127888 0.017155 0.002918 0.123896 2C 1px 0.006204 0.013371 0.009722 0.007288 0.038816 0.032847 2C 1py 0.015709 0.008488 -0.088729 0.010469 0.026956 0.089381 2C 2pz -0.100013 -0.286801 0.579427 -0.151679 0.059969 -0.758012 2C 2px -0.253796 -0.143325 0.472766 -0.207901 -0.057491 -0.462699 2C 2py -0.085728 -0.100455 0.873544 -0.084943 -0.045826 -0.770873 2C 3pz -0.213315 -0.110873 -0.184184 -0.086920 -0.077254 0.149847 2C 3px 0.090203 0.100141 0.252998 0.026818 -0.041958 -0.361878 2C 3py -0.055729 -0.015155 0.136567 -0.025673 -0.076102 -0.217991 2C 1dz2 -0.010100 -0.019819 0.018804 -0.019202 0.006886 -0.025060 2C 1dxz 0.017733 -0.006205 0.004964 0.002354 0.002879 -0.038510 2C 1dyz -0.027185 -0.030484 0.063767 -0.028757 -0.003359 -0.052847 2C 1dx2y2 -0.013713 -0.005487 -0.030794 -0.007956 0.000234 0.053640 2C 1dxy -0.025572 -0.008208 0.033279 -0.015987 0.016047 0.000992 2C 2dz2 0.014894 -0.050993 0.115148 -0.025490 0.123769 -0.163610 2C 2dxz -0.069799 -0.062039 -0.156485 -0.042242 -0.118701 0.031072 2C 2dyz -0.036217 -0.053115 0.458961 -0.055335 -0.009239 -0.411638 2C 2dx2y2 0.005114 0.027794 0.178090 0.003150 -0.030528 -0.229609 2C 2dxy -0.093097 -0.052275 0.206466 -0.093894 -0.074599 -0.232259 2C 1f0 0.003236 -0.030039 0.046342 -0.009307 0.002935 -0.107647 2C 1f+1 0.024513 0.056930 -0.094144 0.035024 0.086947 0.150220 2C 1f-1 -0.006793 -0.028077 0.222388 -0.026739 -0.003538 -0.220854 2C 1f+2 -0.025214 -0.016278 -0.026727 -0.017917 -0.034711 0.006135 2C 1f-2 -0.044807 -0.021120 -0.011673 -0.033211 -0.034743 -0.000454 2C 1f+3 -0.016069 -0.015078 -0.008159 -0.013321 -0.024055 -0.025437 2C 1f-3 0.003248 0.019944 -0.079566 0.003601 0.046156 0.141156 3C 1s 0.002868 -0.004851 -0.010375 -0.008304 0.010952 -0.011782 3C 2s 0.004757 -0.011615 -0.031411 -0.017898 0.028169 -0.037691 3C 3s -0.029248 0.181809 0.620635 0.203664 -0.392684 0.887640 3C 4s 0.287595 -0.733923 -1.443425 -0.619654 0.847478 -2.431856 3C 5s 1.114761 -1.014852 -0.136170 -2.011245 1.194327 -0.488900 3C 1pz -0.002095 0.011042 0.056133 0.006857 -0.007015 0.079334 3C 1px 0.004813 -0.001447 -0.015236 -0.014343 -0.021861 -0.005542 3C 1py 0.008086 -0.015020 -0.090681 -0.018896 0.022580 -0.107154 3C 2pz 0.106898 -0.399128 -0.582078 -0.368079 0.544093 -1.181355 3C 2px 0.379777 -0.564174 -1.053863 -0.799588 0.834490 -1.498982 3C 2py -0.263870 0.687078 1.126950 0.710399 -1.026293 1.658843 3C 3pz 0.130179 -0.104583 0.129060 -0.182567 0.044905 0.096812 3C 3px -0.068024 0.074250 -0.197067 -0.023807 0.159853 -0.300344 3C 3py -0.136445 0.069357 -0.150404 0.133123 -0.016447 -0.070961 3C 1dz2 -0.000471 -0.010476 -0.006052 -0.013226 0.029476 -0.024464 3C 1dxz 0.013215 -0.040132 -0.042078 -0.032936 0.052501 -0.070179 3C 1dyz -0.065204 0.113880 0.136409 0.150468 -0.151657 0.214975 3C 1dx2y2 -0.006664 0.028867 0.049980 0.039057 -0.064022 0.084555 3C 1dxy -0.006115 0.010357 0.015006 0.005504 0.004499 0.046849 3C 2dz2 -0.039900 0.020068 0.121033 0.043404 -0.080026 0.044188 3C 2dxz 0.056122 -0.120692 -0.022584 -0.101726 0.226995 -0.160470 3C 2dyz -0.135299 0.314255 0.667176 0.370179 -0.430806 0.968412 3C 2dx2y2 0.015958 0.051703 0.028301 -0.012088 -0.010054 0.055221 3C 2dxy -0.049709 0.095024 0.081290 0.089215 -0.189393 0.189766 3C 1f0 -0.017236 0.034393 0.068967 0.019483 -0.063085 0.075249 3C 1f+1 -0.009805 0.019408 0.031082 0.010750 -0.055027 0.002643 3C 1f-1 -0.024443 0.089145 0.143000 0.069956 -0.147157 0.237602 3C 1f+2 0.023451 0.031929 0.153447 -0.015966 -0.069848 0.197285 3C 1f-2 0.049675 -0.083542 -0.086201 -0.121929 0.133766 -0.071976 3C 1f+3 0.040285 -0.051005 -0.044899 -0.085784 0.052199 -0.077578 3C 1f-3 0.012108 0.009484 0.071277 0.001811 -0.004188 0.052319 4C 1s 0.000373 -0.000856 0.032367 -0.003987 -0.003458 -0.036129 4C 2s 0.001508 -0.001003 0.070057 -0.008484 -0.008507 -0.078019 4C 3s -0.006113 -0.052552 1.099150 -0.079504 -0.085573 -1.393972 4C 4s 0.055970 0.348796 -7.675664 0.638063 0.733338 9.377990 4C 5s 0.252092 0.192134 -0.214801 0.202141 0.301645 0.446282 4C 1pz 0.008546 0.017671 -0.047765 0.020280 0.012691 0.039715 4C 1px 0.035001 0.032023 -0.008289 0.014860 0.009174 0.006698 4C 1py 0.019397 0.025333 -0.013603 0.020489 0.009856 0.020373 4C 2pz -2.140736 -2.047784 -1.581507 -1.576636 -1.525642 1.607505 4C 2px 5.898353 5.421090 1.393882 4.621066 5.605055 0.257593 4C 2py 1.152451 0.987837 -0.455491 0.935572 1.410180 1.001201 4C 3pz -0.529008 -0.203707 -0.012978 -0.114167 -0.379900 -0.137775 4C 3px 0.268501 0.127611 -0.018705 0.262417 0.319421 0.042623 4C 3py -0.202969 -0.072442 -0.131703 0.079171 -0.023405 -0.091955 4C 1dz2 -0.247415 -0.211031 -0.017076 -0.178719 -0.238224 -0.025783 4C 1dxz 0.437144 0.394260 0.240767 0.321741 0.328503 -0.192015 4C 1dyz 0.020175 0.023635 -0.211428 0.031204 0.019917 0.210104 4C 1dx2y2 0.002011 0.014289 -0.258464 0.038659 0.043926 0.366038 4C 1dxy 0.309261 0.286908 -0.151603 0.253742 0.284818 0.263783 4C 2dz2 -0.934437 -0.935777 -0.031071 -0.809128 -0.970172 -0.434766 4C 2dxz 1.706283 1.637799 1.272340 1.250282 1.496368 -1.024842 4C 2dyz 0.060353 0.120457 -0.187680 0.095906 -0.012398 0.312854 4C 2dx2y2 0.003588 0.019764 -1.223267 0.140265 0.244136 1.405123 4C 2dxy 1.212136 1.193055 -0.319316 0.997967 1.228551 0.787211 4C 1f0 0.005233 0.038367 0.130098 -0.006948 0.021631 -0.080359 4C 1f+1 0.109372 0.072495 0.269864 0.048743 0.032757 -0.322017 4C 1f-1 -0.202666 -0.194791 0.081305 -0.162703 -0.159638 -0.134038 4C 1f+2 -0.291012 -0.273897 -0.264130 -0.190471 -0.289569 0.248404 4C 1f-2 0.242306 0.180083 0.091451 0.162988 0.199587 -0.084402 4C 1f+3 -0.235370 -0.253056 -0.075654 -0.202695 -0.253565 -0.006193 4C 1f-3 -0.316128 -0.326137 0.056667 -0.287847 -0.320186 -0.252336 5C 1s 0.001523 -0.004901 -0.026570 -0.008188 0.012446 -0.032967 5C 2s 0.001497 -0.007017 -0.053446 -0.013765 0.022347 -0.063246 5C 3s 0.148375 -0.317944 -1.113879 -0.513706 0.634394 -1.638460 5C 4s -0.837435 1.910943 7.254120 3.009535 -4.029233 10.216848 5C 5s -0.331773 0.358071 0.162107 0.773144 -0.605978 0.366218 5C 1pz -0.011583 0.025501 0.047280 0.037562 -0.041636 0.048543 5C 1px -0.026803 0.047047 0.028777 0.028653 -0.030252 0.042308 5C 1py 0.018801 -0.036307 -0.047046 -0.046689 0.048619 -0.074351 5C 2pz 1.598878 -1.912872 1.225545 -1.917842 1.700269 1.319370 5C 2px -4.293829 4.506511 -2.431773 5.417765 -4.490543 -2.790222 5C 2py -1.013695 1.338673 -1.050960 1.166259 -1.064333 -0.896198 5C 3pz 0.366274 -0.195791 0.121307 -0.576432 0.327614 0.010040 5C 3px -0.035619 -0.015431 -0.058011 0.049982 -0.210246 -0.044981 5C 3py -0.402731 0.249899 -0.226062 0.692784 -0.340898 0.076916 5C 1dz2 0.153241 -0.179487 -0.109427 -0.228596 0.216142 -0.125853 5C 1dxz -0.183630 0.205552 -0.197959 0.186397 -0.149962 -0.221404 5C 1dyz -0.130848 0.102031 -0.298501 0.108081 -0.021681 -0.412367 5C 1dx2y2 -0.219510 0.244027 0.099044 0.339814 -0.276703 0.172128 5C 1dxy 0.285851 -0.331728 0.096915 -0.345679 0.305484 0.105292 5C 2dz2 0.553169 -0.698747 -0.149107 -0.866737 0.810241 -0.386258 5C 2dxz -0.723368 0.826520 -0.968149 0.848894 -0.582695 -1.163019 5C 2dyz -0.448435 0.368893 -1.127158 0.312269 -0.132695 -1.500524 5C 2dx2y2 -0.780411 0.916242 0.360000 1.133336 -1.134141 0.365957 5C 2dxy 1.146795 -1.313963 0.868929 -1.408827 1.163659 0.873126 5C 1f0 -0.177801 0.232492 -0.114130 0.208787 -0.235620 -0.078601 5C 1f+1 0.167343 -0.191192 -0.094555 -0.247147 0.241046 -0.110436 5C 1f-1 -0.148910 0.152575 -0.068391 0.179579 -0.132007 -0.098899 5C 1f+2 0.006619 -0.027356 0.071310 -0.003863 0.052810 0.107885 5C 1f-2 0.272268 -0.252103 0.452096 -0.262119 0.152557 0.591364 5C 1f+3 0.176962 -0.275093 -0.159202 -0.341513 0.357106 -0.304031 5C 1f-3 -0.047457 0.015636 0.067961 0.074850 -0.012849 0.155839 6C 1s 0.001398 0.005090 0.026524 -0.007384 -0.012226 0.018386 6C 2s 0.001301 0.007400 0.053333 -0.012303 -0.021904 0.032640 6C 3s 0.140536 0.324059 1.112226 -0.472335 -0.626234 1.055568 6C 4s -0.791593 -1.957193 -7.241991 2.751855 3.974238 -6.455743 6C 5s -0.335463 -0.359373 -0.166899 0.760264 0.619971 -0.304019 6C 1pz 0.010873 0.025304 0.047514 -0.035411 -0.041483 0.032005 6C 1px 0.026528 0.046873 0.029209 -0.027326 -0.030213 0.030100 6C 1py -0.017849 -0.036072 -0.047380 0.043981 0.048381 -0.054230 6C 2pz -1.592982 -1.900117 1.200995 1.906500 1.738915 0.588890 6C 2px 4.304666 4.484826 -2.369130 -5.409565 -4.601811 -2.026393 6C 2py 1.004565 1.328065 -1.034672 -1.154379 -1.087290 -0.188152 6C 3pz -0.368004 -0.194587 0.119929 0.572957 0.330324 0.127660 6C 3px 0.035638 -0.015890 -0.054663 -0.048151 -0.214802 0.000307 6C 3py 0.404544 0.248384 -0.225014 -0.689332 -0.342617 -0.093611 6C 1dz2 0.152534 0.179968 0.111146 -0.223268 -0.218054 0.050392 6C 1dxz -0.184255 -0.204274 0.194917 0.187981 0.154932 0.116963 6C 1dyz -0.132001 -0.098837 0.295433 0.115476 0.027256 0.263064 6C 1dx2y2 -0.219020 -0.243947 -0.101861 0.333161 0.280291 -0.074781 6C 1dxy 0.285793 0.331201 -0.093039 -0.342744 -0.311559 -0.059460 6C 2dz2 0.552541 0.698652 0.156219 -0.848915 -0.820672 0.212030 6C 2dxz -0.723560 -0.817698 0.956080 0.858496 0.606434 0.633806 6C 2dyz -0.457981 -0.363416 1.118554 0.342558 0.152987 1.018320 6C 2dx2y2 -0.781731 -0.918145 -0.369415 1.113648 1.148148 -0.044131 6C 2dxy 1.145990 1.304642 -0.851408 -1.405067 -1.193743 -0.462867 6C 1f0 0.177179 0.231408 -0.111370 -0.206171 -0.239008 -0.026903 6C 1f+1 -0.167172 -0.191466 -0.096344 0.241911 0.244091 -0.041047 6C 1f-1 0.148788 0.151814 -0.066483 -0.178742 -0.135662 -0.059417 6C 1f+2 -0.007503 -0.026665 0.070580 0.005859 0.053616 0.081494 6C 1f-2 -0.274326 -0.248598 0.447332 0.271071 0.162081 0.377460 6C 1f+3 -0.175866 -0.275852 -0.161250 0.331068 0.359647 -0.184153 6C 1f-3 0.047486 0.016479 0.067816 -0.072568 -0.013744 0.087885 7C 1s 0.000446 0.001009 -0.032499 -0.003811 0.003643 0.019281 7C 2s 0.001611 0.001335 -0.070343 -0.008173 0.008937 0.040288 7C 3s -0.000080 0.056651 -1.102033 -0.069996 0.090464 0.787498 7C 4s 0.022138 -0.383207 7.699586 0.580022 -0.772280 -5.289779 7C 5s 0.254880 -0.194422 0.212132 0.207219 -0.300340 -0.303331 7C 1pz -0.007745 0.017293 -0.047987 -0.019724 0.012435 0.024191 7C 1px -0.034867 0.031978 -0.008483 -0.015201 0.009070 0.003983 7C 1py -0.018930 0.025097 -0.013731 -0.020290 0.009522 0.016589 7C 2pz 2.123982 -2.042194 -1.588878 1.593248 -1.490924 0.459873 7C 2px -5.887564 5.426032 1.410914 -4.694870 5.535361 0.635726 7C 2py -1.156945 0.993128 -0.453290 -0.957079 1.402778 0.475212 7C 3pz 0.529214 -0.203279 -0.017562 0.117668 -0.371297 -0.118736 7C 3px -0.267096 0.128006 -0.018948 -0.267027 0.317257 0.015442 7C 3py 0.203814 -0.071600 -0.134259 -0.081280 -0.019797 -0.103407 7C 1dz2 -0.246847 0.210613 0.017528 -0.182716 0.235323 0.005607 7C 1dxz 0.436292 -0.394140 -0.242077 0.326943 -0.322523 0.052918 7C 1dyz 0.019322 -0.025501 0.212285 0.030012 -0.021425 -0.125410 7C 1dx2y2 0.001835 -0.015147 0.259231 0.037113 -0.045372 -0.189749 7C 1dxy 0.308204 -0.288400 0.151683 0.256125 -0.282519 -0.164571 7C 2dz2 -0.936274 0.939210 0.033204 -0.821592 0.961327 0.301274 7C 2dxz 1.702569 -1.634532 -1.280511 1.274942 -1.471271 0.377581 7C 2dyz 0.054615 -0.118942 0.187505 0.088916 0.014457 -0.251303 7C 2dx2y2 0.002547 -0.025904 1.227128 0.138514 -0.250780 -0.686863 7C 2dxy 1.207132 -1.196021 0.318185 1.009397 -1.217753 -0.525571 7C 1f0 -0.004937 0.037707 0.129957 0.006603 0.020831 -0.019137 7C 1f+1 -0.109398 0.071336 0.270876 -0.050297 0.029799 -0.155133 7C 1f-1 0.200863 -0.195584 0.081359 0.162918 -0.158099 -0.103757 7C 1f+2 0.290318 -0.272938 -0.265128 0.195763 -0.284970 0.102864 7C 1f-2 -0.242773 0.180204 0.092580 -0.166626 0.196788 -0.047053 7C 1f+3 0.234304 -0.252977 -0.076274 0.205846 -0.250390 -0.036332 7C 1f-3 0.315656 -0.327187 0.055762 0.290834 -0.317422 -0.167002 8C 1s 0.002821 0.004907 0.010410 -0.007895 -0.010912 0.006485 8C 2s 0.004574 0.011820 0.031435 -0.016673 -0.027949 0.023100 8C 3s -0.023528 -0.186188 -0.619145 0.178662 0.386053 -0.620991 8C 4s 0.263582 0.740323 1.440704 -0.547751 -0.830112 1.933712 8C 5s 1.118095 1.017813 0.145834 -1.989073 -1.211874 0.101692 8C 1pz 0.001553 0.011498 0.055890 -0.004876 -0.006058 0.057653 8C 1px -0.004437 -0.001165 -0.015364 0.013914 -0.021897 -0.004949 8C 1py -0.007270 -0.015775 -0.090351 0.015998 0.021415 -0.072038 8C 2pz -0.095720 -0.401894 -0.581349 0.331136 0.537158 -0.987486 8C 2px -0.367069 -0.568337 -1.056153 0.750222 0.828333 -1.057844 8C 2py 0.247599 0.691468 1.127683 -0.652755 -1.017060 1.291692 8C 3pz -0.131179 -0.104579 0.127975 0.184410 0.047136 0.082965 8C 3px 0.068104 0.073946 -0.195649 0.017366 0.156197 -0.131007 8C 3py 0.137543 0.069606 -0.150374 -0.135095 -0.017792 -0.068849 8C 1dz2 -0.000568 0.010534 0.006127 -0.012355 -0.029437 0.017745 8C 1dxz 0.012950 0.040498 0.042167 -0.030816 -0.052496 0.051724 8C 1dyz -0.063409 -0.114470 -0.136870 0.142504 0.151453 -0.161894 8C 1dx2y2 -0.006050 -0.029165 -0.049934 0.036105 0.063774 -0.064652 8C 1dxy -0.005809 -0.010761 -0.014864 0.004804 -0.004450 -0.038471 8C 2dz2 -0.039426 -0.020657 -0.121182 0.041095 0.079535 0.008527 8C 2dxz 0.053969 0.120669 0.022966 -0.093510 -0.226295 0.169632 8C 2dyz -0.127933 -0.317930 -0.667321 0.341213 0.425438 -0.687096 8C 2dx2y2 0.017838 -0.051835 -0.027710 -0.015437 0.009159 -0.095283 8C 2dxy -0.047052 -0.095513 -0.081293 0.080830 0.188157 -0.178507 8C 1f0 0.016454 0.034980 0.068874 -0.016621 -0.062305 0.051923 8C 1f+1 0.009854 0.019242 0.031317 -0.009996 -0.054734 -0.011199 8C 1f-1 0.023172 0.090055 0.143167 -0.063041 -0.145333 0.162248 8C 1f+2 -0.024480 0.033022 0.152877 0.020735 -0.067254 0.128832 8C 1f-2 -0.049558 -0.083286 -0.087413 0.118408 0.134049 -0.021172 8C 1f+3 -0.039605 -0.051565 -0.045009 0.082412 0.052840 -0.069412 8C 1f-3 -0.012353 0.009863 0.071170 -0.000620 -0.003477 0.026717 9C 1s -0.000317 0.000867 -0.007981 -0.000989 0.003372 0.005897 9C 2s 0.002303 0.000940 -0.027354 -0.000704 0.005543 0.020556 9C 3s -0.018915 -0.055653 0.671712 0.038311 -0.026717 -0.496833 9C 4s -0.384866 0.496994 -1.451722 -0.366667 0.015062 1.105716 9C 5s -0.894269 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0.459869 0.067376 3C 2py 0.197093 0.579885 4.056396 -3.752865 -0.440284 -1.042303 3C 3pz -0.006602 -0.054911 -0.118839 0.420876 0.052817 -0.467547 3C 3px -0.232862 -0.301701 0.449202 -0.366853 -0.136606 -0.042594 3C 3py 0.020676 0.047555 0.030282 -0.313381 -0.043967 0.459289 3C 1dz2 -0.005602 -0.003198 -0.048172 0.059691 0.019078 -0.016047 3C 1dxz -0.013856 -0.019925 -0.137283 0.123663 0.002654 0.058134 3C 1dyz 0.039523 0.054417 0.619678 -0.674939 -0.122430 0.039954 3C 1dx2y2 0.012663 0.014673 0.246106 -0.254202 -0.040775 -0.009570 3C 1dxy 0.001714 0.002508 0.051650 -0.007405 0.013882 -0.089926 3C 2dz2 0.087495 0.112050 -0.179403 0.156594 -0.010731 0.022629 3C 2dxz 0.069102 0.099839 -0.835735 0.711836 0.060453 0.214475 3C 2dyz 0.249052 0.463856 1.553509 -1.574162 -0.213702 -0.259608 3C 2dx2y2 -0.098255 -0.173225 0.912976 -0.743785 -0.107440 -0.243879 3C 2dxy -0.039445 -0.066122 0.671500 -0.472913 -0.027448 -0.315833 3C 1f0 0.020052 -0.000788 0.057943 0.019619 0.011221 -0.106234 3C 1f+1 0.024868 0.035901 -0.223924 0.245463 0.046973 -0.028922 3C 1f-1 0.071859 0.103974 0.118468 -0.124108 -0.002791 -0.030147 3C 1f+2 0.067693 0.086503 -0.061106 0.144158 0.067436 -0.151330 3C 1f-2 -0.079725 -0.141707 -0.011707 0.204144 0.086015 -0.257430 3C 1f+3 0.005934 0.028617 -0.505472 0.529728 0.088704 -0.021334 3C 1f-3 0.032650 0.044541 0.026960 -0.049434 -0.018643 0.024797 4C 1s -0.021245 0.020415 0.001295 -0.001079 -0.007030 0.010464 4C 2s -0.048550 0.047353 0.007136 -0.004591 0.016032 -0.009827 4C 3s -0.735703 1.083397 -0.120667 0.072544 -1.775739 2.401190 4C 4s 4.962880 -6.760331 0.511925 -0.223029 9.097671-12.271981 4C 5s 0.158893 -1.116568 -0.374162 -0.100559 -1.199397 0.774352 4C 1pz 0.017208 0.021094 0.049063 -0.041933 0.322931 -0.327019 4C 1px 0.003441 0.004171 0.008835 -0.010385 0.055621 -0.056105 4C 1py 0.001163 0.017574 0.020523 -0.024400 0.203600 -0.207529 4C 2pz 1.676842 -2.357507 -1.274893 0.609299 -7.258639 6.580541 4C 2px -0.616442 -0.772257 -0.255087 0.460660 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4.90820 4.91201 5.03575 5.04217 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.003757 -0.005858 -0.002835 0.004594 0.000481 -0.001618 0Cr 2s -0.011912 -0.016130 -0.007814 0.014357 0.001655 -0.004616 0Cr 3s -0.075549 -0.113893 -0.055012 0.092132 0.009985 -0.031712 0Cr 4s 0.194206 0.241551 0.129402 -0.226683 -0.019094 0.072120 0Cr 5s -0.949191 -0.523397 -0.497062 1.086652 -0.037046 -0.322286 0Cr 6s 0.147612 0.099426 0.091621 -0.204681 -0.008533 0.101756 0Cr 1pz -0.002069 -0.000204 -0.001699 -0.001513 0.001387 -0.000451 0Cr 1px -0.002276 -0.003727 -0.000423 0.001591 0.002035 -0.000538 0Cr 1py 0.001637 -0.000702 -0.002052 -0.000591 0.001666 -0.002237 0Cr 2pz 0.008806 -0.000031 0.006948 0.008002 -0.004928 0.002133 0Cr 2px 0.011541 0.019933 0.002762 -0.010806 -0.009678 0.004397 0Cr 2py -0.004029 0.004164 0.007996 0.001658 -0.006181 0.010312 0Cr 3pz -0.003061 0.014057 -0.004583 -0.042148 -0.003480 -0.004150 0Cr 3px -0.045087 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0.031464 0.535856 0.544096 -0.010723 -0.023710 3C 1s -0.037843 0.033272 -0.001399 0.001260 0.001434 -0.002322 3C 2s -0.049035 0.037188 -0.000890 0.002566 0.002858 -0.004369 3C 3s -1.715460 2.029469 -0.149817 -0.010299 -0.028391 -0.003068 3C 4s 11.247317-12.636158 0.881426 -0.080442 0.261995 0.017341 3C 5s -6.625691 3.310292 0.271175 0.173094 -0.195060 0.183763 3C 1pz -0.191954 0.223203 -0.015399 0.001977 0.078821 -0.086088 3C 1px -0.226007 0.199772 -0.005545 -0.009045 0.267884 -0.268419 3C 1py 0.224448 -0.259084 0.024586 -0.012948 0.221955 -0.214364 3C 2pz 4.013376 -4.727554 0.346381 -0.016131 1.072972 -1.013567 3C 2px 0.817277 -1.651823 0.170879 -0.020486 1.405707 -1.365835 3C 2py -4.381623 5.521177 -0.382767 -0.107410 1.346569 -1.476961 3C 3pz -0.395286 -0.104308 0.073569 0.003510 -0.087439 0.130400 3C 3px 0.607334 -0.805382 0.087697 0.005496 -0.264450 0.269504 3C 3py 0.179306 0.297965 -0.097364 0.005631 -0.186527 0.173257 3C 1dz2 -0.077727 0.077337 -0.004902 0.004703 0.046205 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0.051047 -0.029018 -0.008576 0.006223 -0.432882 0.432981 4C 1s -0.001616 0.002083 -0.000995 -0.000200 -0.000153 -0.000320 4C 2s 0.000065 -0.004855 0.001131 0.000447 -0.000766 0.000447 4C 3s -0.292673 0.826808 -0.572904 -0.311882 0.036861 -0.088838 4C 4s 1.564112 -4.147730 3.088365 1.772093 -0.184434 0.369399 4C 5s 0.092891 0.171840 -1.238537 -1.088903 0.036014 0.093054 4C 1pz 0.036682 -0.056953 0.092172 0.075072 -0.009966 0.013419 4C 1px 0.005637 -0.008937 0.037404 0.030278 0.004399 0.004790 4C 1py 0.022054 -0.045230 0.059262 0.044034 -0.001274 0.008704 4C 2pz -0.675826 1.356775 -2.504591 -2.065155 0.194602 -0.157387 4C 2px 0.018114 0.494855 0.228554 0.093810 -0.099232 -0.141994 4C 2py -0.355463 0.969231 -1.342839 -1.143044 0.064672 -0.142895 4C 3pz 0.290119 2.355396 -0.176423 0.359117 -0.087452 -0.052582 4C 3px -0.048887 0.412110 0.097285 0.357849 0.029964 -0.070254 4C 3py 0.171581 1.503901 -0.108274 0.320312 -0.025439 -0.049107 4C 1dz2 0.008317 -0.041153 0.128451 0.125724 -0.003746 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-0.018896 0.023286 -0.028438 0.003378 0.007028 -0.002730 5C 1s 0.011701 -0.012346 -0.000150 0.000099 0.001405 -0.001303 5C 2s 0.008893 -0.003578 -0.002232 -0.000257 0.000978 -0.001186 5C 3s 1.353703 -2.087733 0.203465 0.039644 0.082200 -0.038252 5C 4s -7.651155 11.182243 -0.991913 -0.202065 -0.410541 0.192340 5C 5s 1.787154 -1.616307 0.082744 -0.073098 0.236023 -0.201068 5C 1pz -0.142722 0.165570 -0.006613 -0.001988 0.011932 -0.014522 5C 1px -0.076533 0.101022 -0.002230 -0.004178 0.020117 -0.023085 5C 1py 0.187474 -0.222215 0.011739 0.000323 0.018097 -0.012492 5C 2pz 4.121097 -4.379763 0.269757 -0.075534 0.111311 -0.058612 5C 2px 1.538751 -2.081596 0.093192 0.148010 0.168389 0.005270 5C 2py -5.045600 5.465863 -0.329423 0.059568 -0.089103 0.002298 5C 3pz -0.347871 -1.267136 0.366598 -0.044949 -0.071212 0.124617 5C 3px -0.557733 -0.596255 0.225520 0.105026 0.073232 -0.080212 5C 3py 0.728261 1.618689 -0.492416 0.030058 0.043604 -0.138004 5C 1dz2 -0.015004 -0.044757 0.010922 0.003266 -0.027452 0.034068 5C 1dxz -0.152575 0.103616 -0.006200 0.012506 -0.078734 0.083465 5C 1dyz 0.344663 -0.408310 0.025080 0.001463 0.015293 -0.009010 5C 1dx2y2 0.157094 -0.100986 -0.000914 0.003201 -0.058470 0.068604 5C 1dxy 0.163365 -0.162820 0.007277 -0.017464 -0.002164 0.004570 5C 2dz2 0.110126 -0.132642 0.006788 -0.006165 -0.099876 0.061431 5C 2dxz -1.134479 1.213219 -0.086163 0.015777 0.182422 -0.192324 5C 2dyz 1.468531 -2.060348 0.159231 0.044484 0.131081 -0.058070 5C 2dx2y2 0.700764 -0.839147 0.048557 -0.009930 0.075899 -0.033741 5C 2dxy 1.503438 -1.637066 0.121228 -0.013328 0.077368 -0.094458 5C 1f0 -0.347727 0.352834 -0.018964 -0.004628 -0.013057 0.014723 5C 1f+1 0.048599 -0.115935 0.013258 0.009397 0.047738 -0.046865 5C 1f-1 -0.294272 0.304058 -0.022080 0.018993 -0.041829 0.041915 5C 1f+2 -0.328891 0.398699 -0.026138 0.012044 0.060879 -0.077543 5C 1f-2 -0.190629 0.361836 -0.026164 -0.017469 -0.070768 0.054111 5C 1f+3 0.161931 -0.290827 0.026125 0.015207 0.020408 -0.022106 5C 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0.016776 1Cr 4s 0.016694 0.262048 -0.021102 -0.011168 0.002336 -0.043298 1Cr 5s -0.160748 -1.016071 0.140923 0.063299 -0.029957 0.209471 1Cr 6s 0.055556 0.003650 -0.017218 -0.020876 -0.001903 -0.037571 1Cr 1pz 0.001519 -0.001562 -0.000838 -0.003996 0.000401 -0.000111 1Cr 1px -0.004953 0.007720 0.000073 -0.001258 -0.001059 -0.000279 1Cr 1py -0.001085 0.002050 -0.000606 0.000620 0.002636 -0.000389 1Cr 2pz -0.006219 0.007342 0.003004 0.016500 -0.001778 0.000889 1Cr 2px 0.020559 -0.034936 -0.000486 0.004775 0.004383 0.001940 1Cr 2py 0.004758 -0.008338 0.003077 -0.001277 -0.009527 0.002657 1Cr 3pz 0.006336 -0.027646 0.002592 -0.019901 0.004274 -0.005259 1Cr 3px -0.027028 0.103999 0.001954 -0.000272 -0.005063 -0.015727 1Cr 3py -0.012840 0.011050 -0.012338 -0.016560 -0.006215 -0.015778 1Cr 1dz2 0.006682 -0.009987 -0.015855 0.001235 -0.000160 -0.019926 1Cr 1dxz 0.005639 -0.009958 -0.007715 0.003998 -0.000601 -0.006028 1Cr 1dyz -0.004130 0.003519 -0.000110 0.003593 -0.008569 0.006244 1Cr 1dx2y2 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0.027939 2C 2dz2 -0.003154 0.054121 0.001150 0.025976 -0.052489 -0.042261 2C 2dxz -0.033522 0.029371 0.059534 0.050698 -0.036730 -0.011092 2C 2dyz -0.011638 0.062635 -0.049815 -0.065139 -0.003793 -0.082298 2C 2dx2y2 0.001072 -0.074041 -0.338800 -0.437697 0.158415 -0.105130 2C 2dxy 0.012755 0.020911 0.019425 0.093940 -0.096728 0.012139 2C 1f0 -0.003950 -0.019587 -0.133680 -0.161572 0.034941 -0.056602 2C 1f+1 -0.021273 -0.027053 -0.017335 -0.046335 0.036022 -0.005349 2C 1f-1 -0.006382 0.008483 0.085954 0.091370 -0.012148 0.017814 2C 1f+2 0.036763 0.049124 -0.045901 0.035565 -0.103257 0.012199 2C 1f-2 -0.020744 -0.009109 0.022037 0.008341 -0.000118 -0.001868 2C 1f+3 -0.014401 -0.007598 -0.078958 -0.102229 0.017565 -0.037794 2C 1f-3 0.021847 0.019492 -0.136001 -0.109379 -0.023925 -0.040161 3C 1s -0.002218 0.000558 -0.001032 -0.000664 0.001380 0.000228 3C 2s -0.004173 0.000870 -0.001884 -0.001553 0.003206 0.001145 3C 3s -0.010955 0.045186 -0.007605 0.036742 -0.056623 -0.046565 3C 4s 0.334739 -0.340031 0.191112 -0.101539 0.109702 0.182422 3C 5s 0.011503 0.299502 -0.234312 -0.243351 0.047438 0.038148 3C 1pz -0.020235 0.006588 0.004477 0.000884 -0.000471 -0.007046 3C 1px -0.012209 0.020650 0.039101 0.001228 -0.009950 -0.056905 3C 1py -0.004361 0.008362 0.031360 -0.002182 0.002098 -0.039331 3C 2pz -0.028850 -0.074542 0.213096 -0.125571 0.173583 -0.188366 3C 2px -0.034373 0.005025 0.252462 -0.039508 0.086213 -0.303196 3C 2py -0.169211 0.227241 0.202978 0.070080 -0.010250 -0.573921 3C 3pz 0.045873 0.011083 -0.033687 -0.003339 -0.013874 0.036015 3C 3px 0.041997 0.000055 -0.024659 -0.007994 0.031248 0.032349 3C 3py -0.035512 -0.029492 -0.016157 0.025797 -0.037222 0.034261 3C 1dz2 -0.011263 0.003655 0.005454 -0.008158 0.013054 -0.012981 3C 1dxz 0.045166 -0.041384 -0.098630 -0.002529 0.000058 0.144495 3C 1dyz 0.000961 -0.009221 -0.022465 0.004237 0.001935 0.025155 3C 1dx2y2 0.021660 -0.010388 -0.024843 0.003977 -0.002483 0.027550 3C 1dxy 0.028892 -0.008158 -0.041828 0.008945 -0.015905 0.049341 3C 2dz2 -0.002333 0.003934 0.013604 -0.018251 0.019499 -0.043460 3C 2dxz 0.090331 -0.088808 -0.160723 0.013566 0.002041 0.296976 3C 2dyz -0.016340 0.040897 -0.025956 0.044980 -0.020762 -0.028342 3C 2dx2y2 0.011957 0.005905 -0.034246 0.027160 -0.003264 -0.008237 3C 2dxy 0.036509 0.006624 -0.139974 0.018661 -0.090732 0.191474 3C 1f0 0.028819 -0.014174 -0.058300 0.001066 -0.014060 0.063763 3C 1f+1 -0.015945 0.005160 0.033018 -0.016620 0.013672 -0.040414 3C 1f-1 -0.013999 0.008083 0.035341 0.017538 -0.017675 -0.043977 3C 1f+2 -0.014802 0.003972 0.006639 0.001554 0.012625 -0.019041 3C 1f-2 -0.029608 0.017043 -0.026745 -0.007237 -0.011864 0.012473 3C 1f+3 0.026587 -0.019924 -0.038377 0.009553 -0.009159 0.049079 3C 1f-3 0.034565 -0.032271 -0.061652 0.009353 0.011834 0.090204 4C 1s 0.000285 -0.000942 -0.000939 -0.001062 0.000097 -0.000502 4C 2s 0.000349 -0.002656 -0.001943 -0.002493 0.000931 -0.000255 4C 3s 0.028257 0.008176 0.035468 0.030260 -0.005701 -0.072048 4C 4s -0.172543 0.032107 -0.144877 -0.160904 0.061244 0.321280 4C 5s -0.186980 -0.032258 0.110498 -0.098323 0.245190 0.011378 4C 1pz 0.008568 -0.012709 -0.018115 -0.008695 -0.000532 0.007380 4C 1px -0.009896 0.000642 -0.001070 0.000510 -0.013014 0.003685 4C 1py -0.000607 -0.010166 -0.021564 -0.032131 0.020085 0.000283 4C 2pz -0.235504 0.267106 0.408798 0.304139 -0.051489 -0.051330 4C 2px 0.106785 -0.132572 -0.052426 -0.025080 0.055140 -0.109471 4C 2py -0.087475 0.098821 0.210188 0.193969 -0.065965 -0.071064 4C 3pz -0.322846 0.016439 0.039849 0.178070 -0.199197 0.023430 4C 3px 0.024117 0.058253 -0.064134 -0.019690 -0.010102 -0.002186 4C 3py -0.184343 0.054902 -0.020274 0.096612 -0.110338 0.005215 4C 1dz2 0.003969 0.012153 -0.031481 -0.014183 -0.019500 -0.005767 4C 1dxz 0.013484 -0.003074 -0.003458 -0.003784 -0.003144 -0.011234 4C 1dyz 0.010389 0.012344 0.004569 -0.003072 0.007908 -0.001024 4C 1dx2y2 -0.007433 -0.004400 -0.000318 -0.000575 -0.005703 -0.000632 4C 1dxy -0.005733 -0.001457 -0.000546 0.003095 -0.001654 0.006345 4C 2dz2 0.025716 -0.033234 -0.041745 -0.047233 0.020055 0.063742 4C 2dxz 0.068679 -0.126331 -0.163593 -0.080272 -0.054755 -0.030089 4C 2dyz 0.012735 -0.083864 -0.114094 -0.074260 0.017271 0.072358 4C 2dx2y2 -0.057786 0.086868 0.101625 0.119742 -0.054925 0.022252 4C 2dxy -0.014673 -0.037291 -0.007778 -0.011991 0.000402 0.003510 4C 1f0 -0.012148 -0.013795 0.015748 -0.008983 0.021617 -0.011202 4C 1f+1 0.022655 -0.005866 -0.018709 -0.016355 0.011434 -0.014222 4C 1f-1 -0.011476 0.012690 0.028719 0.018125 0.003160 -0.008620 4C 1f+2 0.000120 0.019758 0.017027 -0.000556 0.032984 0.023522 4C 1f-2 0.013968 0.010870 0.000867 -0.005416 0.015306 -0.016233 4C 1f+3 0.003166 0.014311 0.002705 0.004215 -0.013222 -0.006827 4C 1f-3 0.010221 0.011975 -0.002225 -0.004753 -0.002545 -0.006829 5C 1s -0.000749 0.000634 0.000464 0.000118 0.000287 -0.000817 5C 2s -0.001433 0.001548 0.000720 0.000693 0.000316 -0.002099 5C 3s 0.044920 -0.001123 0.017854 -0.044494 0.033759 0.024940 5C 4s -0.162685 -0.052621 -0.089161 0.198526 -0.211076 -0.065961 5C 5s 0.167417 -0.223195 0.086708 0.036721 -0.005004 -0.033744 5C 1pz -0.007297 0.011026 -0.001473 -0.009760 0.006817 -0.016902 5C 1px 0.011464 0.000607 0.005461 0.018328 0.012139 -0.011228 5C 1py 0.004427 -0.012526 0.007805 -0.006018 0.012675 0.001370 5C 2pz 0.110324 -0.229036 0.098327 0.040808 0.070245 0.175457 5C 2px -0.073386 0.048416 -0.071537 -0.261420 -0.112754 -0.026848 5C 2py -0.125527 0.261162 -0.100582 0.039545 -0.124981 -0.159002 5C 3pz 0.198501 0.030083 -0.038352 -0.082704 0.064694 0.031551 5C 3px 0.054690 0.171306 -0.003289 -0.046931 0.018152 0.012817 5C 3py -0.242711 -0.045714 0.045821 0.090055 -0.067593 -0.010306 5C 1dz2 0.003619 -0.005297 0.001707 -0.013589 0.018112 0.003043 5C 1dxz -0.003980 -0.001267 -0.025076 -0.003495 0.000771 0.016315 5C 1dyz 0.003697 0.012350 0.000681 0.000290 -0.000370 -0.004914 5C 1dx2y2 0.004659 0.003897 -0.014761 -0.007196 0.008440 0.015346 5C 1dxy 0.003282 -0.002336 -0.004881 0.005411 0.005234 0.003594 5C 2dz2 0.010042 0.013607 -0.009021 0.014833 0.025141 0.027090 5C 2dxz -0.045794 0.101209 0.029959 -0.027422 0.012204 -0.180928 5C 2dyz 0.025299 -0.047888 0.027483 -0.062046 0.020832 0.019830 5C 2dx2y2 0.022462 -0.093158 0.021062 -0.051067 0.019251 -0.026588 5C 2dxy 0.033052 -0.087995 0.075715 0.009523 0.044392 0.048452 5C 1f0 0.000200 0.007598 -0.017000 0.001722 -0.004747 -0.010630 5C 1f+1 -0.004362 0.015169 0.011040 0.000861 0.002605 0.011627 5C 1f-1 -0.009359 0.012692 -0.008961 -0.029532 0.023488 -0.016044 5C 1f+2 -0.021509 0.018149 0.005283 0.007405 -0.028354 -0.008899 5C 1f-2 0.005618 -0.011745 -0.006910 0.023286 0.012943 0.009599 5C 1f+3 -0.004322 0.014435 0.002802 -0.008643 0.016606 -0.014545 5C 1f-3 -0.011817 0.012142 -0.006176 -0.006429 -0.013709 -0.001552 6C 1s -0.000912 -0.000358 -0.000396 0.000268 0.000296 0.000815 6C 2s -0.001847 -0.000981 -0.000420 0.000893 0.000372 0.002103 6C 3s 0.042193 -0.016558 -0.033838 -0.035336 0.031315 -0.025833 6C 4s -0.134124 0.116201 0.161255 0.155092 -0.201141 0.071296 6C 5s 0.229315 0.157572 -0.065197 0.065436 -0.007298 0.033004 6C 1pz 0.010448 0.007885 0.002543 0.009452 -0.007655 -0.016684 6C 1px -0.010671 0.004091 -0.001795 -0.019102 -0.012590 -0.010787 6C 1py -0.008097 -0.010100 0.009778 0.002782 -0.012230 0.001685 6C 2pz -0.177070 -0.178195 0.076461 -0.073360 -0.059543 0.177208 6C 2px 0.084809 0.027101 0.030765 0.270046 0.113828 -0.028738 6C 2py 0.201781 0.202650 -0.110678 -0.000416 0.114037 -0.162062 6C 3pz -0.179556 0.089538 -0.002909 0.090361 -0.064761 0.032267 6C 3px 0.002478 0.178696 0.015076 0.044177 -0.018469 0.012936 6C 3py 0.216627 -0.117929 0.006739 -0.099921 0.068562 -0.011128 6C 1dz2 0.005087 0.003963 -0.007148 -0.011865 0.018031 -0.003472 6C 1dxz -0.003278 0.002615 0.021787 -0.012636 0.000687 -0.016171 6C 1dyz -0.000317 -0.012960 -0.000512 0.000416 -0.000307 0.004920 6C 1dx2y2 0.003543 -0.004908 0.010747 -0.011997 0.008270 -0.015595 6C 1dxy 0.003895 0.001307 0.006451 0.003161 0.005176 -0.003663 6C 2dz2 0.005236 -0.016051 0.012829 0.010446 0.024922 -0.027199 6C 2dxz -0.075986 -0.081020 -0.038285 -0.014088 0.018292 0.179947 6C 2dyz 0.038319 0.033164 -0.048958 -0.048297 0.017422 -0.020658 6C 2dx2y2 0.050729 0.079514 -0.039329 -0.039712 0.018455 0.025613 6C 2dxy 0.058863 0.071263 -0.067457 0.036809 0.040585 -0.049386 6C 1f0 0.002292 0.007036 -0.016565 0.004695 0.004051 -0.010583 6C 1f+1 0.009044 0.013369 0.009844 -0.004871 -0.001938 0.012020 6C 1f-1 0.012885 0.008734 0.003759 0.030447 -0.024694 -0.015852 6C 1f+2 0.026342 0.010177 0.001405 -0.008908 0.027936 -0.009501 6C 1f-2 -0.009407 -0.010284 -0.014910 -0.019322 -0.013359 0.009805 6C 1f+3 0.008814 0.012774 0.006333 0.007195 -0.016791 -0.014394 6C 1f-3 0.015111 0.007598 -0.003651 0.008159 0.013636 -0.001583 7C 1s 0.000566 0.000822 0.000469 -0.001355 0.000140 0.000490 7C 2s 0.001168 0.002471 0.000848 -0.003061 0.000980 0.000197 7C 3s 0.023745 -0.020207 -0.021154 0.040472 -0.002874 0.072930 7C 4s -0.172114 0.039176 0.071391 -0.197431 0.048027 -0.327034 7C 5s -0.169296 0.089460 -0.142580 -0.045138 0.245233 -0.025197 7C 1pz -0.012230 -0.009815 -0.013413 0.014914 0.000760 0.007481 7C 1px 0.009613 -0.002608 -0.001367 -0.000065 0.013226 0.003363 7C 1py -0.002610 -0.010124 -0.007526 0.037692 -0.020354 0.001375 7C 2pz 0.310121 0.187110 0.261716 -0.437179 0.052644 -0.054998 7C 2px -0.146424 -0.091666 -0.038257 0.044846 -0.060286 -0.109006 7C 2py 0.114126 0.070921 0.119832 -0.258148 0.065130 -0.075250 7C 3pz 0.310096 -0.085620 -0.033283 -0.177368 0.202309 0.014830 7C 3px -0.004026 0.063039 -0.052098 0.042455 0.008641 -0.001919 7C 3py 0.191693 -0.005344 -0.056133 -0.080889 0.110734 0.001049 7C 1dz2 -0.000163 -0.012769 0.023986 -0.025129 -0.018729 0.006289 7C 1dxz 0.014057 -0.001519 0.001789 -0.004880 -0.002690 0.011372 7C 1dyz 0.006031 -0.015000 -0.005505 -0.000972 0.007738 0.000852 7C 1dx2y2 -0.005722 0.006578 0.000115 -0.000502 -0.005610 0.000681 7C 1dxy -0.004841 0.003261 0.001718 0.002724 -0.001915 -0.006263 7C 2dz2 0.034690 0.025844 0.020146 -0.059071 0.017315 -0.065402 7C 2dxz 0.106231 0.099871 0.121588 -0.138315 -0.051893 0.031955 7C 2dyz 0.039200 0.079914 0.077085 -0.111431 0.015327 -0.073803 7C 2dx2y2 -0.082179 -0.065365 -0.048018 0.149442 -0.057515 -0.019483 7C 2dxy -0.001109 0.041110 0.002628 -0.014377 0.000185 -0.003556 7C 1f0 0.007136 -0.016633 0.018432 0.001859 -0.022033 -0.010347 7C 1f+1 -0.023163 0.001741 -0.010953 0.022357 -0.012603 -0.013716 7C 1f-1 0.015134 0.009266 0.019689 -0.027567 -0.003472 -0.008644 7C 1f+2 0.006206 0.018294 0.016545 -0.006839 -0.031986 0.024940 7C 1f-2 -0.009738 0.014816 0.003138 0.004658 -0.016069 -0.015884 7C 1f+3 0.001783 0.014733 0.000741 -0.005078 0.013051 -0.007109 7C 1f-3 -0.005760 0.014919 -0.000352 0.005379 0.002380 -0.007007 8C 1s -0.002305 0.000210 0.000657 -0.000983 0.001425 -0.000252 8C 2s -0.004279 0.000550 0.001051 -0.002114 0.003256 -0.001202 8C 3s -0.024443 -0.037805 0.022334 0.031570 -0.054123 0.047871 8C 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1Cr 2dx2y2 -0.001284 0.018958 -0.024800 -0.000598 -0.013781 -0.022375 1Cr 2dxy 0.006120 -0.042802 0.003344 -0.012214 -0.034375 0.081197 1Cr 3dz2 0.058092 -0.093904 -0.089191 -0.020117 0.009669 0.023644 1Cr 3dxz -0.144308 -0.072940 -0.117849 0.143391 -0.080492 -0.002942 1Cr 3dyz 0.013494 -0.200749 -0.044242 -0.031995 0.000751 0.061151 1Cr 3dx2y2 -0.027853 0.045666 0.020866 -0.056559 0.017075 0.071442 1Cr 3dxy -0.031184 0.120947 -0.009482 0.022295 0.042741 -0.314482 1Cr 4pz -0.287395 -0.270374 -0.223989 0.405458 0.041484 -0.010393 1Cr 4px -0.016174 0.133257 -0.041253 -0.080387 -0.106733 0.163397 1Cr 4py -0.150638 0.254861 -0.027273 0.059634 0.191063 -0.752646 1Cr 4dz2 0.008924 -0.013224 -0.004392 0.001194 0.005125 0.005195 1Cr 4dxz -0.014777 0.001393 -0.003309 0.016505 -0.056129 0.000328 1Cr 4dyz -0.017565 -0.021220 -0.033418 0.004628 0.003112 0.025887 1Cr 4dx2y2 -0.002285 0.042663 0.022141 -0.015701 0.031497 0.001997 1Cr 4dxy -0.009932 0.043369 0.002227 0.004867 0.020057 -0.042758 1Cr 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-0.801278 -0.820427 0.107340 2C 2px -0.036390 0.101192 -0.090521 -0.178514 0.496081 -0.289599 2C 2py 0.294479 -0.791173 0.513976 -0.304527 -0.045754 -0.109643 2C 3pz -0.022669 0.117024 -0.015175 0.107367 -0.377264 0.024397 2C 3px 0.041820 -0.029913 -0.007633 -0.059512 0.082096 -0.054517 2C 3py -0.051485 0.235679 -0.131478 -0.029028 -0.145175 -0.009300 2C 1dz2 -0.006838 -0.009555 -0.001205 -0.034898 0.006906 -0.013315 2C 1dxz -0.011529 0.050349 -0.040564 -0.013641 -0.192353 0.061763 2C 1dyz 0.019953 -0.073637 0.034307 -0.029070 -0.060440 0.000401 2C 1dx2y2 0.115234 -0.378011 0.271261 0.047601 0.189316 -0.012357 2C 1dxy -0.028204 0.086864 -0.055438 -0.015755 0.022148 -0.010636 2C 2dz2 -0.047383 0.087571 -0.033560 -0.168337 -0.083839 0.033814 2C 2dxz 0.018411 0.113012 -0.123405 -0.083193 -0.218715 0.014508 2C 2dyz 0.049865 -0.105859 0.063659 -0.178139 -0.151919 -0.027983 2C 2dx2y2 0.206960 -0.622134 0.461827 0.130545 0.342357 -0.052991 2C 2dxy -0.043111 0.160644 -0.130355 -0.065553 0.093966 -0.084917 2C 1f0 0.057945 -0.215215 0.162501 0.001143 0.143499 -0.001185 2C 1f+1 0.047170 -0.126362 0.113424 -0.006571 0.187975 -0.033465 2C 1f-1 -0.018093 0.068496 -0.053663 -0.058318 0.018481 -0.022868 2C 1f+2 -0.084457 0.214726 -0.156984 0.014389 -0.276115 0.032080 2C 1f-2 0.022394 -0.002777 0.001433 -0.022061 0.013485 0.005679 2C 1f+3 0.044470 -0.099067 0.057045 0.003055 -0.051033 0.026273 2C 1f-3 -0.005315 -0.036127 0.024164 0.022007 -0.119124 0.017140 3C 1s 0.002837 -0.004176 -0.005802 -0.006172 -0.001708 0.003633 3C 2s 0.006111 -0.006289 -0.012005 -0.013178 -0.002097 0.006572 3C 3s -0.048337 -0.138737 0.090665 0.180957 -0.084740 0.019694 3C 4s -0.133472 1.191093 0.314465 -0.116499 0.611132 -0.442618 3C 5s 0.040499 -0.504001 -0.619562 -0.644183 -0.311305 0.427397 3C 1pz 0.002302 -0.010885 -0.012095 -0.004080 0.001852 0.027737 3C 1px -0.074562 0.018472 0.076437 0.079229 0.003416 0.002046 3C 1py -0.053619 0.021916 0.056663 0.038869 0.011619 -0.009537 3C 2pz -0.239231 0.513403 -0.039286 -0.275546 0.251181 -0.079903 3C 2px -0.377604 0.371098 0.286711 0.162781 0.140776 0.199680 3C 2py -0.518539 -0.462096 0.323793 0.484767 -0.324299 0.143354 3C 3pz 0.005068 -0.043463 -0.029037 -0.027113 -0.034533 -0.014609 3C 3px 0.050341 0.040892 -0.081071 -0.100858 0.006446 0.085459 3C 3py 0.070281 0.019118 0.027226 0.053976 0.004802 0.009721 3C 1dz2 -0.003266 -0.004266 -0.027280 -0.024694 -0.003304 0.012672 3C 1dxz 0.165918 -0.023930 -0.146951 -0.132300 -0.001783 -0.026548 3C 1dyz 0.042149 -0.047405 -0.039100 -0.039269 -0.021562 -0.005507 3C 1dx2y2 0.028726 -0.024214 -0.014539 -0.005668 -0.015540 -0.021992 3C 1dxy 0.047622 -0.032672 -0.004408 0.016988 -0.019376 -0.020514 3C 2dz2 -0.040891 0.018857 -0.038055 -0.057306 -0.017895 -0.066307 3C 2dxz 0.326219 0.033626 -0.250677 -0.237879 0.022624 0.021239 3C 2dyz 0.007312 -0.197019 0.000073 0.098289 -0.093630 0.070443 3C 2dx2y2 0.024154 -0.099606 -0.024168 0.020350 -0.094595 0.089537 3C 2dxy 0.196092 -0.157977 -0.071299 -0.022982 -0.088101 -0.111984 3C 1f0 0.067219 -0.036785 -0.046257 -0.031632 -0.027218 -0.045076 3C 1f+1 -0.041777 0.013219 -0.001262 -0.014380 -0.008703 -0.000179 3C 1f-1 -0.061968 0.001629 0.100847 0.095577 0.011075 0.000432 3C 1f+2 -0.003125 -0.030580 -0.023633 -0.019550 -0.021992 0.028434 3C 1f-2 0.037518 -0.060625 -0.052170 -0.031955 -0.022003 0.048434 3C 1f+3 0.043518 0.010322 -0.008942 -0.008015 0.014685 -0.025993 3C 1f-3 0.111624 -0.024816 -0.111989 -0.094204 -0.015483 0.000643 4C 1s 0.000460 -0.002115 0.000794 -0.000621 0.002877 -0.000349 4C 2s 0.001201 -0.005366 0.002683 0.001397 0.008358 -0.000535 4C 3s 0.030571 0.058834 -0.009666 -0.272462 -0.176268 -0.056483 4C 4s -0.136865 -0.330570 0.081270 1.240029 0.833813 0.246438 4C 5s 0.354437 -0.844907 0.649416 -0.109791 1.547931 -0.185084 4C 1pz -0.007392 0.008711 0.007954 0.045122 -0.003358 0.000472 4C 1px 0.014041 0.003807 -0.001001 0.006499 0.019118 -0.000196 4C 1py 0.021643 -0.037525 0.030494 0.034003 0.000995 -0.001812 4C 2pz 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-0.037701 0.056924 0.194055 -0.196268 4C 1f0 0.026122 -0.016175 0.007335 -0.015020 -0.060019 0.011737 4C 1f+1 0.001289 -0.015658 0.023428 -0.026818 -0.041664 -0.025048 4C 1f-1 0.018184 -0.018200 0.000508 -0.077250 0.018048 -0.007685 4C 1f+2 0.018167 -0.046056 0.019484 0.068227 -0.000765 0.016287 4C 1f-2 -0.011108 -0.015388 -0.013277 -0.021905 0.015737 -0.027027 4C 1f+3 -0.006409 -0.010003 0.007866 -0.005391 0.028432 0.027046 4C 1f-3 0.004812 0.005707 -0.007100 -0.023434 -0.040129 0.032150 5C 1s -0.000763 0.000830 -0.000636 0.000079 0.000257 0.000637 5C 2s -0.001737 -0.000756 -0.000895 0.001462 -0.000627 0.001107 5C 3s -0.008540 0.247847 0.009222 -0.179587 0.112874 -0.022122 5C 4s 0.051784 -1.116675 0.018545 0.889260 -0.520545 0.098550 5C 5s -0.088585 0.141874 0.157439 0.350808 0.005578 -0.060046 5C 1pz -0.007805 -0.031979 -0.016762 -0.016073 -0.013683 0.003524 5C 1px -0.009627 -0.015771 0.010974 0.012170 -0.012126 -0.002035 5C 1py -0.001610 0.033986 -0.016489 -0.014408 0.023452 -0.003886 5C 2pz 0.050537 0.455185 0.035169 -0.036267 0.325121 -0.375935 5C 2px -0.008654 0.209975 0.021337 0.012094 -0.005878 0.759910 5C 2py -0.048832 -0.556897 0.081431 0.168109 -0.358941 0.298928 5C 3pz -0.045567 -0.023252 -0.134631 -0.139791 -0.008367 0.132330 5C 3px -0.059268 -0.054599 -0.055789 -0.044290 -0.032908 -0.068568 5C 3py 0.108151 0.022124 0.227326 0.187425 0.103524 -0.169990 5C 1dz2 0.007072 -0.004596 -0.042796 -0.034560 0.006526 0.001548 5C 1dxz 0.021201 -0.004982 -0.028292 -0.027765 -0.003032 0.007917 5C 1dyz -0.007373 0.009052 0.004597 0.001177 -0.001350 0.006463 5C 1dx2y2 0.023040 -0.026507 -0.030384 -0.008470 -0.001663 0.001811 5C 1dxy 0.000650 -0.003870 -0.008934 0.000760 0.010715 -0.016605 5C 2dz2 0.030580 0.035189 -0.075099 -0.162135 -0.016312 -0.201634 5C 2dxz -0.110035 -0.106780 0.024202 0.024667 -0.134093 0.315415 5C 2dyz -0.013237 0.310202 0.032906 -0.089842 0.139604 0.188751 5C 2dx2y2 -0.027443 0.140125 -0.016238 0.001679 -0.002263 0.243904 5C 2dxy -0.015164 0.205566 0.007255 -0.081300 0.158013 -0.454108 5C 1f0 -0.003451 -0.030531 0.016780 0.003974 -0.013878 0.013217 5C 1f+1 0.009291 0.020305 0.016490 -0.017929 0.023176 -0.021174 5C 1f-1 0.010748 -0.036743 -0.078961 -0.074501 -0.043865 0.028809 5C 1f+2 -0.012330 -0.037850 0.039610 0.050143 -0.012159 0.007148 5C 1f-2 0.017250 -0.059541 -0.016852 0.005512 -0.019213 -0.064358 5C 1f+3 -0.022293 0.048795 -0.025313 -0.048417 0.027196 -0.035119 5C 1f-3 -0.000327 -0.027867 0.020659 0.047702 0.000145 0.016334 6C 1s -0.000767 -0.000837 -0.000626 -0.000052 -0.000278 0.000587 6C 2s -0.001723 0.000740 -0.000939 -0.001425 0.000591 0.001029 6C 3s -0.011317 -0.246933 0.017427 0.178608 -0.113536 -0.022850 6C 4s 0.065844 1.113389 -0.022513 -0.887367 0.524157 0.106617 6C 5s -0.083797 -0.139591 0.145546 -0.358580 -0.008921 -0.061109 6C 1pz 0.007909 -0.031846 0.016123 -0.016626 -0.013885 -0.003719 6C 1px 0.009308 -0.015823 -0.010441 0.012690 -0.012147 0.001828 6C 1py 0.001865 0.034036 0.015657 -0.015064 0.023584 0.004374 6C 2pz -0.049495 0.455766 -0.039930 -0.032410 0.327283 0.375458 6C 2px 0.008694 0.206474 -0.017740 0.007617 -0.005877 -0.750606 6C 2py 0.045429 -0.557740 -0.070714 0.169433 -0.360947 -0.301139 6C 3pz 0.047844 -0.024508 0.129546 -0.145590 -0.007161 -0.132028 6C 3px 0.059650 -0.055331 0.053321 -0.045026 -0.031934 0.067798 6C 3py -0.110974 0.023917 -0.219931 0.196704 0.101628 0.170323 6C 1dz2 0.006593 0.004364 -0.041178 0.036307 -0.006551 0.001437 6C 1dxz 0.020654 0.004865 -0.027467 0.029423 0.003155 0.007726 6C 1dyz -0.007392 -0.008922 0.004639 -0.001373 0.001044 0.005803 6C 1dx2y2 0.022944 0.026227 -0.030159 0.010015 0.001876 0.001402 6C 1dxy 0.000605 0.003735 -0.008893 -0.000453 -0.010658 -0.016588 6C 2dz2 0.027793 -0.036297 -0.067210 0.163993 0.016530 -0.200928 6C 2dxz -0.109070 0.107734 0.022252 -0.024745 0.134642 0.313659 6C 2dyz -0.014775 -0.308719 0.036691 0.089538 -0.140294 0.186603 6C 2dx2y2 -0.027676 -0.139122 -0.016423 0.000463 0.002044 0.241486 6C 2dxy -0.016411 -0.206456 0.013371 0.077168 -0.159242 -0.451476 6C 1f0 0.003220 -0.030569 -0.015923 0.004426 -0.014062 -0.013678 6C 1f+1 -0.009373 0.020238 -0.017416 -0.017130 0.023395 0.020952 6C 1f-1 -0.009355 -0.036190 0.075674 -0.077776 -0.044261 -0.028466 6C 1f+2 0.011305 -0.038113 -0.037319 0.051975 -0.012382 -0.008139 6C 1f-2 -0.017313 -0.059084 0.017033 0.004921 -0.019613 0.063303 6C 1f+3 0.023209 0.048773 0.023003 -0.049088 0.027344 0.035417 6C 1f-3 -0.000572 -0.028119 -0.018373 0.048346 -0.000054 -0.016371 7C 1s 0.000453 0.002125 0.000818 0.000593 -0.002844 -0.000332 7C 2s 0.001236 0.005379 0.002587 -0.001495 -0.008300 -0.000511 7C 3s 0.025953 -0.059009 0.003986 0.272202 0.178276 -0.055992 7C 4s -0.114287 0.331088 0.017225 -1.240306 -0.845558 0.240409 7C 5s 0.358297 0.841057 0.642940 0.084029 -1.539854 -0.195733 7C 1pz 0.006728 0.008508 -0.005925 0.045445 -0.003204 -0.000701 7C 1px -0.014145 0.004010 0.001382 0.006324 0.018656 0.000090 7C 1py -0.022297 -0.037654 -0.028735 0.035027 0.000883 0.001469 7C 2pz -0.045765 -0.005055 0.035191 -0.618715 -0.012483 -0.147512 7C 2px 0.162912 0.070591 0.066904 -0.142201 0.233674 0.540355 7C 2py 0.082905 0.117883 0.087754 -0.433962 0.127456 0.123083 7C 3pz 0.042942 0.542521 0.191087 0.065873 -0.708331 0.063960 7C 3px 0.008981 -0.041150 -0.059569 0.075202 -0.203878 -0.069347 7C 3py 0.023581 0.265768 0.098831 0.068886 -0.423840 0.011118 7C 1dz2 -0.007138 0.008806 0.008437 -0.003650 0.010488 0.004493 7C 1dxz -0.002411 -0.006842 -0.001512 0.005240 0.027824 -0.001570 7C 1dyz -0.004091 -0.014989 -0.013995 0.000389 0.040727 0.010244 7C 1dx2y2 -0.001111 0.020788 0.008590 -0.017605 -0.036154 0.008213 7C 1dxy -0.008649 -0.005641 -0.001604 -0.009486 0.001098 -0.007223 7C 2dz2 0.000582 -0.006840 0.044497 -0.210615 0.046618 0.198159 7C 2dxz -0.025956 -0.086975 -0.074159 -0.005902 -0.213173 -0.316439 7C 2dyz 0.001514 0.054270 0.026292 -0.359340 -0.071568 0.020102 7C 2dx2y2 -0.057626 -0.143799 -0.092760 0.100438 -0.063076 0.014559 7C 2dxy -0.005532 -0.008591 -0.039105 -0.054427 -0.192514 -0.192840 7C 1f0 -0.025683 -0.015773 -0.008125 -0.015095 -0.060088 -0.012128 7C 1f+1 -0.000916 -0.016324 -0.025151 -0.025605 -0.041818 0.024666 7C 1f-1 -0.017140 -0.017886 -0.003982 -0.076973 0.017051 0.008157 7C 1f+2 -0.019415 -0.045758 -0.015917 0.068878 -0.000081 -0.015670 7C 1f-2 0.011363 -0.015486 0.012273 -0.022533 0.016178 0.026965 7C 1f+3 0.006471 -0.009767 -0.007433 -0.005040 0.028592 -0.026337 7C 1f-3 -0.004228 0.006010 0.006306 -0.023594 -0.040375 -0.031940 8C 1s 0.002758 0.004124 -0.005585 0.006470 0.001752 0.003665 8C 2s 0.005935 0.006187 -0.011522 0.013789 0.002177 0.006611 8C 3s -0.045593 0.139283 0.082588 -0.184886 0.084996 0.020569 8C 4s -0.136395 -1.187135 0.326067 0.097351 -0.617308 -0.448198 8C 5s 0.031228 0.502931 -0.598158 0.673458 0.314243 0.429271 8C 1pz -0.002416 -0.010824 0.012089 -0.004895 0.001774 -0.027811 8C 1px 0.072930 0.017771 -0.073561 0.083284 0.003758 -0.002197 8C 1py 0.052599 0.021459 -0.055399 0.042002 0.011879 0.009326 8C 2pz 0.241658 0.512629 0.023632 -0.273044 0.253093 0.081808 8C 2px 0.372992 0.367616 -0.282855 0.178214 0.142835 -0.198401 8C 2py 0.507517 -0.464311 -0.304655 0.503149 -0.324716 -0.147198 8C 3pz -0.004518 -0.043736 0.028490 -0.028278 -0.034215 0.014204 8C 3px -0.048404 0.041357 0.077288 -0.105409 0.006506 -0.085026 8C 3py -0.070625 0.019383 -0.024619 0.053916 0.004599 -0.009540 8C 1dz2 -0.003621 0.004070 -0.026143 0.025816 0.003399 0.012569 8C 1dxz 0.162542 0.022653 -0.142383 0.140300 0.002358 -0.027297 8C 1dyz 0.041516 0.046911 -0.037850 0.041377 0.021969 -0.005064 8C 1dx2y2 0.028232 0.023992 -0.014469 0.006437 0.015728 -0.021969 8C 1dxy 0.047197 0.032492 -0.005495 -0.016410 0.019602 -0.020497 8C 2dz2 -0.041767 -0.019045 -0.035048 0.057882 0.017847 -0.066357 8C 2dxz 0.320188 -0.035676 -0.242370 0.252561 -0.021719 0.019281 8C 2dyz 0.008940 0.196812 -0.005038 -0.097352 0.094291 0.071388 8C 2dx2y2 0.023926 0.099394 -0.025693 -0.018255 0.095170 0.089448 8C 2dxy 0.194262 0.156950 -0.071818 0.027600 0.089032 -0.111539 8C 1f0 -0.065889 -0.036321 0.045461 -0.034121 -0.027592 0.045126 8C 1f+1 0.041608 0.013187 -0.000025 -0.013635 -0.008521 0.000224 8C 1f-1 0.059858 0.000907 -0.096921 0.100411 0.011448 -0.001214 8C 1f+2 0.003203 -0.030368 0.022891 -0.020713 -0.022170 -0.028623 8C 1f-2 -0.036968 -0.060225 0.051625 -0.034988 -0.022575 -0.048790 8C 1f+3 -0.042837 0.010470 0.009195 -0.008984 0.014687 0.026229 8C 1f-3 -0.109296 -0.023856 0.108659 -0.100328 -0.015987 -0.000084 9C 1s -0.005357 -0.013774 -0.009720 -0.002168 0.024890 0.003459 9C 2s -0.009626 -0.024749 -0.017798 -0.001838 0.046051 0.006163 9C 3s -0.003083 0.037866 0.009627 -0.170322 -0.142004 0.004800 9C 4s 0.450549 0.879056 0.766448 1.084506 -1.633908 -0.340201 9C 5s -0.712819 -2.032996 -1.233187 -0.486807 3.651469 0.329655 9C 1pz 0.044554 0.127546 0.102076 -0.007083 -0.090979 -0.016161 9C 1px 0.004527 -0.012813 -0.007915 -0.000036 0.060481 0.020875 9C 1py -0.032461 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0.024598 2C 3py -0.013727 -0.039646 0.027188 0.039117 -0.099515 -0.273992 2C 1dz2 0.032774 0.003251 -0.014216 -0.009991 -0.001823 0.009646 2C 1dxz -0.034739 -0.073359 0.180608 0.017794 -0.052243 -0.165657 2C 1dyz 0.046265 -0.020774 0.042641 -0.004323 -0.031442 -0.011770 2C 1dx2y2 0.088699 0.122551 -0.222676 -0.032122 0.067335 0.502088 2C 1dxy -0.025109 0.005579 -0.022936 -0.002319 0.005623 -0.069422 2C 2dz2 -0.064418 0.057936 -0.080186 -0.062641 0.078662 0.004272 2C 2dxz 0.044524 -0.147258 0.283209 0.057865 -0.184675 -0.333217 2C 2dyz 0.056701 -0.015615 -0.009847 -0.057787 -0.076881 0.084598 2C 2dx2y2 0.177933 0.188170 -0.366042 -0.011960 0.094659 0.914745 2C 2dxy 0.092104 -0.044275 -0.033140 0.033654 -0.098026 -0.101647 2C 1f0 0.049297 0.108749 -0.184722 -0.034804 0.079773 0.348531 2C 1f+1 0.010199 0.113354 -0.229900 -0.028545 0.066063 0.306621 2C 1f-1 -0.015524 0.015562 -0.040118 -0.019123 0.003273 -0.070921 2C 1f+2 0.008051 -0.182213 0.358023 0.075037 -0.115872 -0.326154 2C 1f-2 0.002346 0.011689 -0.017274 -0.000181 -0.021150 0.002456 2C 1f+3 0.025542 -0.014127 0.044235 0.006973 -0.032211 0.042024 2C 1f-3 0.041380 -0.069901 0.119494 0.018681 -0.046071 -0.026870 3C 1s 0.002689 0.004701 -0.004253 0.009067 0.001971 -0.007220 3C 2s 0.004565 0.008022 -0.008067 0.016710 0.004309 -0.012182 3C 3s 0.032331 -0.008563 0.052224 -0.151172 -0.119231 -0.049579 3C 4s -0.429073 -0.342984 0.201097 -0.176547 0.391876 1.063639 3C 5s 0.142634 0.174915 0.360029 1.269741 0.338660 -0.216100 3C 1pz 0.020782 0.017827 -0.007821 0.013783 0.000154 -0.031937 3C 1px 0.010819 -0.013389 0.021402 -0.037227 -0.008293 0.020975 3C 1py 0.003218 -0.000631 -0.003026 0.029071 0.018842 0.007958 3C 2pz -0.028510 -0.076880 -0.122798 0.195334 0.281256 0.213290 3C 2px 0.183340 0.236012 0.120986 0.054934 0.050669 0.226284 3C 2py 0.269863 0.121105 0.037260 -0.035333 -0.280093 -0.382188 3C 3pz -0.064294 -0.079394 0.102387 0.117695 0.027906 0.042422 3C 3px 0.025297 0.087073 0.059825 0.097188 0.030799 0.021969 3C 3py 0.029142 0.041251 -0.078753 -0.148989 -0.058254 -0.062502 3C 1dz2 0.007014 0.009953 -0.009949 0.003684 0.001606 -0.005947 3C 1dxz -0.047569 -0.013441 -0.003098 -0.025893 -0.004286 0.017702 3C 1dyz -0.000742 0.018528 -0.041344 0.053374 0.001996 -0.059193 3C 1dx2y2 -0.018223 -0.006201 0.003069 -0.025573 -0.021023 0.012822 3C 1dxy -0.021054 -0.016637 0.020919 -0.059706 -0.030016 0.029121 3C 2dz2 -0.032433 -0.082647 -0.030016 -0.014402 0.012361 0.009054 3C 2dxz -0.071715 0.030604 0.034269 -0.082597 -0.028703 0.101704 3C 2dyz 0.060916 0.046478 0.037759 -0.053402 -0.120542 -0.126905 3C 2dx2y2 0.068141 0.105185 0.066393 -0.048009 -0.111132 -0.025309 3C 2dxy -0.120057 -0.124274 -0.006866 -0.100182 -0.045817 -0.014595 3C 1f0 -0.034472 -0.035088 0.008876 -0.049959 -0.022145 0.023790 3C 1f+1 -0.013180 -0.001320 -0.011238 0.009760 0.009287 0.005867 3C 1f-1 0.020507 0.011079 -0.002868 0.045476 0.009769 -0.038289 3C 1f+2 0.020544 0.037599 -0.009887 0.025235 -0.012569 -0.040512 3C 1f-2 0.036845 0.036857 -0.031560 0.046838 0.009682 -0.075895 3C 1f+3 -0.007056 -0.006362 0.016602 -0.007287 0.005331 0.014921 3C 1f-3 -0.019630 0.016300 0.008008 -0.032554 -0.033528 0.016241 4C 1s 0.000833 0.001284 -0.002689 -0.000595 0.000483 0.001823 4C 2s 0.001275 0.003203 -0.006074 -0.000780 0.001941 0.006431 4C 3s 0.025780 0.060242 -0.199044 -0.032927 -0.072100 0.080648 4C 4s -0.126326 -0.321343 0.961713 0.124663 0.352454 -0.351769 4C 5s 0.085222 0.932819 -1.781780 -0.375237 0.697409 1.269924 4C 1pz 0.002772 -0.002384 0.006025 0.017863 -0.001055 0.035868 4C 1px 0.006411 0.001309 -0.013775 0.006216 -0.010567 0.017219 4C 1py 0.010889 -0.003452 0.002740 0.020100 -0.007414 0.037869 4C 2pz -0.334541 0.427230 -0.261790 -0.418326 0.301367 -0.246765 4C 2px 0.630963 -0.859770 -0.095844 0.229360 -0.609871 0.083281 4C 2py 0.049939 -0.077406 -0.229854 -0.155705 -0.041581 -0.066490 4C 3pz 0.123864 -0.071516 -0.083118 0.236685 -0.466306 -1.294999 4C 3px -0.094382 0.128499 -0.047754 -0.060421 0.182085 -0.130953 4C 3py 0.032937 0.064389 -0.151890 0.132934 -0.145317 -0.750051 4C 1dz2 0.002333 0.018090 0.004767 -0.009038 0.000744 0.047689 4C 1dxz 0.007717 -0.036122 -0.005660 0.001825 -0.011995 -0.001103 4C 1dyz -0.009908 -0.036157 0.067522 0.010673 -0.007688 -0.032408 4C 1dx2y2 0.000352 0.006867 -0.004598 -0.014839 0.007646 0.032327 4C 1dxy -0.000951 -0.036532 0.023364 0.003084 0.000287 0.007860 4C 2dz2 -0.216737 0.209347 0.060908 0.004428 0.278695 0.090181 4C 2dxz 0.461044 -0.397194 0.008259 0.263419 -0.482821 0.165315 4C 2dyz 0.030649 -0.068824 0.145516 0.105534 -0.024331 -0.019784 4C 2dx2y2 -0.064815 0.017426 -0.003714 -0.044070 0.079793 -0.232037 4C 2dxy 0.288875 -0.282398 0.042554 0.146002 -0.301761 -0.019233 4C 1f0 -0.002952 -0.022696 0.020364 -0.002094 -0.046242 -0.062658 4C 1f+1 0.017288 -0.010282 -0.019342 -0.006068 -0.015229 0.047556 4C 1f-1 -0.010766 0.062695 -0.072829 -0.037764 0.019032 -0.027443 4C 1f+2 -0.027002 0.019277 0.058435 -0.004579 0.029578 -0.036361 4C 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0.131597 0.168353 6C 2dxy 0.054127 0.116887 0.160747 -0.001683 0.217556 0.063009 6C 1f0 0.072172 -0.069634 0.016981 -0.055056 0.067081 0.049414 6C 1f+1 -0.076620 0.091485 -0.003755 0.055200 0.009128 0.024229 6C 1f-1 -0.022928 0.043317 0.010632 0.023287 -0.000234 -0.005967 6C 1f+2 -0.039407 0.058647 0.000823 0.031198 0.008695 0.020163 6C 1f-2 0.040084 -0.028106 -0.023628 -0.016692 0.069346 0.066122 6C 1f+3 0.062861 -0.104997 -0.008235 -0.045141 0.026072 0.041299 6C 1f-3 0.033269 -0.045485 0.004364 -0.021486 0.007156 0.016489 7C 1s 0.000167 0.000248 0.000636 0.000410 0.000375 0.000147 7C 2s -0.000878 0.000777 -0.000336 -0.000298 0.001901 0.000252 7C 3s -0.113944 -0.053218 -0.043126 -0.015061 -0.135107 -0.021510 7C 4s 0.533177 0.216765 0.188314 0.068590 0.656734 0.071281 7C 5s -0.605337 0.113402 -0.402415 -0.240439 0.219259 -0.078518 7C 1pz -0.013189 0.002190 -0.011485 -0.007734 -0.007645 -0.000079 7C 1px 0.001745 -0.008958 -0.000873 0.000215 0.002985 -0.000852 7C 1py -0.014005 -0.001656 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34O 1dxz -0.045278 0.051676 0.003374 0.020428 -0.011876 -0.013632 34O 1dyz 0.016727 -0.005755 -0.011926 -0.003254 0.007840 0.010909 34O 1dx2y2 -0.030872 0.032929 -0.007294 0.010652 0.041650 0.039342 34O 1dxy -0.022055 0.023195 -0.003553 0.013008 -0.047557 -0.040818 34O 2dz2 -0.016599 0.003046 -0.015244 0.009557 0.012385 0.028749 34O 2dxz 0.034034 -0.042881 -0.002784 -0.025889 0.012160 0.004651 34O 2dyz -0.007996 0.010354 -0.006725 0.007310 0.007505 0.014294 34O 2dx2y2 0.024035 -0.012582 0.022187 -0.015908 0.000594 -0.024047 34O 2dxy 0.005887 -0.014448 -0.004216 0.002007 0.038043 0.054360 34O 1f0 0.005051 -0.048217 -0.044077 0.007348 -0.031284 -0.014579 34O 1f+1 -0.195379 0.244518 0.000156 0.148896 -0.041798 -0.030878 34O 1f-1 0.119182 -0.220763 -0.011438 -0.124966 0.029456 0.024818 34O 1f+2 -0.076734 0.078099 -0.025570 0.068754 -0.019197 -0.010052 34O 1f-2 0.072608 -0.060597 0.019824 -0.047125 0.158686 0.151036 34O 1f+3 0.188442 -0.243324 0.002602 -0.148760 -0.033433 -0.046185 34O 1f-3 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0.000403 0.011737 35O 1f-3 -0.029341 -0.001572 -0.094479 -0.089886 0.013725 0.005056 630 631 632 633 634 635 5.56712 5.57086 5.57342 5.57648 5.58835 5.59089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000154 -0.000032 0.000153 -0.000282 -0.000108 -0.000587 0Cr 2s 0.000378 0.000472 0.001221 -0.000702 0.000612 -0.000120 0Cr 3s 0.002922 0.000330 0.004324 -0.005347 -0.000587 -0.008866 0Cr 4s -0.005584 -0.007066 -0.019093 0.010950 -0.011074 0.003314 0Cr 5s 0.016694 0.073925 0.128609 -0.036276 0.121471 0.080361 0Cr 6s -0.014983 0.008248 -0.013590 0.024723 -0.045132 -0.031911 0Cr 1pz 0.000691 -0.000235 -0.001183 -0.001864 -0.002698 -0.000902 0Cr 1px 0.000174 -0.000153 -0.000131 -0.000916 -0.000186 0.000396 0Cr 1py 0.000186 -0.000195 0.000104 -0.000790 0.002938 0.001529 0Cr 2pz -0.003087 0.000659 0.006135 0.008774 0.012562 0.003999 0Cr 2px -0.000993 0.000894 0.000943 0.004578 0.000379 -0.002310 0Cr 2py -0.000195 -0.000169 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2C 3py -0.018836 0.022133 -0.045090 -0.004411 0.033686 -0.005570 2C 1dz2 -0.042547 0.033746 0.041937 0.040037 0.007583 -0.018542 2C 1dxz -0.069641 0.054568 0.084054 0.074263 0.015688 0.011404 2C 1dyz -0.022493 0.025406 0.017805 0.021079 0.010014 -0.009287 2C 1dx2y2 -0.136604 0.098630 0.174200 0.139905 -0.004405 -0.022149 2C 1dxy 0.043283 -0.032409 -0.057955 -0.045727 0.000955 0.010798 2C 2dz2 -0.032586 0.040615 -0.009222 0.003507 0.043379 -0.051942 2C 2dxz -0.112169 0.093930 0.117764 0.115272 0.056026 0.021895 2C 2dyz -0.040400 0.061132 0.001479 0.022754 0.050216 -0.040419 2C 2dx2y2 -0.206947 0.146921 0.293081 0.224202 -0.046759 -0.031723 2C 2dxy 0.066626 -0.048589 -0.093758 -0.070118 0.012658 0.010806 2C 1f0 -0.123806 0.088272 0.153245 0.123247 0.001709 -0.037877 2C 1f+1 -0.019732 0.013183 0.017437 0.018138 -0.000817 0.004762 2C 1f-1 0.046569 -0.032110 -0.070117 -0.054486 0.004211 -0.007249 2C 1f+2 -0.068284 0.052509 0.093509 0.078172 -0.008637 0.005614 2C 1f-2 -0.027661 0.021920 0.029801 0.030854 0.016588 0.017639 2C 1f+3 -0.068068 0.052332 0.086226 0.072736 0.010782 -0.000754 2C 1f-3 -0.023083 0.019513 0.034737 0.027650 -0.002336 -0.005482 3C 1s -0.004945 0.005244 -0.002834 -0.003731 -0.002443 -0.003075 3C 2s -0.009355 0.010138 -0.005434 -0.007109 -0.005177 -0.005582 3C 3s 0.031988 -0.039796 0.078234 0.045981 0.075938 -0.009432 3C 4s 0.548425 -0.559730 -0.036102 0.264919 -0.019830 0.531308 3C 5s -0.450635 0.423343 -0.753695 -0.427645 -0.801464 -0.693303 3C 1pz -0.057850 0.060353 -0.035672 -0.040256 -0.025915 -0.026553 3C 1px 0.005078 -0.005598 0.002272 0.002233 0.014090 0.014786 3C 1py 0.012243 -0.010951 0.001330 0.002771 0.015814 0.017311 3C 2pz -0.187513 0.207379 -0.309368 -0.193927 -0.315807 -0.028367 3C 2px 0.065775 -0.052602 -0.067665 -0.006593 0.050514 0.171285 3C 2py -0.041206 0.069306 0.165169 0.006286 0.260296 -0.078715 3C 3pz 0.010618 -0.010598 -0.081113 -0.037752 -0.023980 -0.019468 3C 3px 0.003840 -0.022349 -0.016950 0.000170 -0.068966 -0.015621 3C 3py -0.058288 0.038743 0.077946 -0.006140 0.046147 0.043271 3C 1dz2 0.023483 -0.027182 0.016653 0.023936 -0.007937 -0.006938 3C 1dxz 0.045196 -0.051696 0.029028 0.044274 -0.023318 -0.015652 3C 1dyz -0.025222 0.029021 -0.002573 -0.017111 0.002940 -0.016136 3C 1dx2y2 0.083401 -0.088808 0.063479 0.068437 0.034901 0.019687 3C 1dxy 0.103870 -0.114488 0.081478 0.084521 0.054794 0.039064 3C 2dz2 0.024364 -0.024163 0.009340 0.017849 -0.029392 -0.015266 3C 2dxz 0.099377 -0.112707 0.044576 0.083082 -0.048955 0.006790 3C 2dyz -0.058646 0.064954 0.024233 -0.025349 0.029019 -0.070457 3C 2dx2y2 0.112195 -0.119338 0.119598 0.098010 0.096243 0.032386 3C 2dxy 0.157804 -0.173963 0.152883 0.141275 0.094939 0.029525 3C 1f0 0.112433 -0.122906 0.085594 0.094325 0.042885 0.029177 3C 1f+1 0.014045 -0.016256 0.006510 0.012566 -0.003861 0.000064 3C 1f-1 -0.075801 0.085220 -0.049248 -0.066309 0.008303 -0.005047 3C 1f+2 -0.018905 0.020975 -0.004762 -0.009556 -0.008466 -0.023280 3C 1f-2 -0.073179 0.072442 -0.038343 -0.050629 -0.039943 -0.043285 3C 1f+3 0.020929 -0.021143 0.012521 0.016164 0.003263 0.006988 3C 1f-3 0.044573 -0.048132 0.035875 0.041966 -0.001234 -0.008137 4C 1s 0.000305 -0.001128 0.001146 0.000322 -0.002049 0.000861 4C 2s 0.000972 -0.002869 0.002442 0.000508 -0.003849 0.001450 4C 3s -0.014579 0.070981 -0.082821 -0.034063 0.048130 -0.026000 4C 4s 0.028848 -0.223522 0.309465 0.150135 -0.077064 0.075548 4C 5s 0.144384 -0.350524 -0.082878 -0.207149 0.012019 -0.099272 4C 1pz 0.002242 -0.000549 0.003076 0.002410 -0.013510 0.001579 4C 1px 0.002653 0.001263 -0.002891 0.001089 0.002561 0.005024 4C 1py -0.014428 0.013119 0.016676 0.010572 -0.007625 0.002207 4C 2pz 0.128262 -0.034008 -0.357830 -0.218240 0.289102 -0.214064 4C 2px 0.021788 -0.058262 -0.021921 -0.055052 0.045086 0.295959 4C 2py -0.098576 0.082697 0.016129 0.061769 0.198653 -0.019351 4C 3pz -0.305126 0.269128 -0.021749 0.126859 0.305809 -0.018720 4C 3px -0.068987 0.057866 -0.000644 0.037563 -0.029663 -0.164264 4C 3py -0.093915 0.136912 -0.073152 -0.028531 0.141808 -0.109991 4C 1dz2 0.048831 -0.026122 -0.055630 -0.046611 -0.002252 -0.005772 4C 1dxz 0.016319 -0.007280 -0.017525 -0.016536 -0.007521 0.018190 4C 1dyz -0.045985 0.036451 0.049161 0.044802 0.008986 -0.003473 4C 1dx2y2 0.040737 -0.031793 -0.037312 -0.034486 0.002823 0.000013 4C 1dxy 0.017261 -0.012982 -0.015320 -0.013899 0.011907 0.007338 4C 2dz2 -0.009937 -0.022523 0.051104 0.019959 -0.113513 -0.073696 4C 2dxz -0.056512 0.015627 0.098302 0.069087 -0.040159 0.186760 4C 2dyz 0.029588 -0.059237 0.073380 0.021203 -0.101937 0.047271 4C 2dx2y2 0.001450 -0.016135 -0.070528 -0.034814 0.098653 -0.024916 4C 2dxy -0.045434 0.008020 0.065586 0.052380 0.013947 0.128670 4C 1f0 0.148805 -0.102522 -0.192535 -0.153008 0.005486 0.030197 4C 1f+1 0.085021 -0.053506 -0.114134 -0.091358 -0.017032 0.004583 4C 1f-1 0.014752 0.005859 -0.051787 -0.021497 0.021450 -0.006571 4C 1f+2 0.115386 -0.094004 -0.132983 -0.113559 -0.010955 0.004822 4C 1f-2 0.047701 -0.036138 -0.067497 -0.059186 -0.000219 -0.022968 4C 1f+3 -0.026479 0.022991 0.031002 0.029867 0.013988 -0.013181 4C 1f-3 -0.047543 0.040409 0.052601 0.050083 0.002289 -0.012559 5C 1s -0.000446 0.000695 0.001410 -0.000444 0.002871 -0.001000 5C 2s -0.000366 0.000855 0.003819 -0.000071 0.005825 -0.001860 5C 3s 0.032425 -0.043894 -0.094693 -0.009379 -0.089118 0.061779 5C 4s -0.112889 0.131335 0.321964 0.072424 0.306863 -0.213233 5C 5s 0.201935 -0.027209 0.314959 0.132822 0.212515 0.262625 5C 1pz -0.006772 0.005334 -0.001186 0.000638 0.005136 -0.002656 5C 1px 0.007961 -0.008822 0.007997 0.007470 0.008432 -0.002168 5C 1py -0.011489 0.013101 -0.008240 -0.007076 -0.006927 0.001951 5C 2pz -0.113388 0.122786 -0.219241 -0.149825 -0.117338 0.151397 5C 2px -0.015054 0.048327 -0.094527 -0.031180 -0.263403 -0.122947 5C 2py -0.119300 0.131682 0.088726 -0.074388 0.169053 -0.164276 5C 3pz 0.148499 -0.079648 -0.173070 0.027889 -0.269524 -0.116861 5C 3px 0.059186 0.014648 -0.148457 -0.017803 -0.068966 -0.035906 5C 3py -0.034860 -0.008610 0.284652 0.116620 0.351409 0.129436 5C 1dz2 -0.069860 0.071983 -0.047033 -0.062091 0.014574 0.008007 5C 1dxz -0.014039 0.012802 -0.011586 -0.013865 0.006239 -0.001480 5C 1dyz 0.016774 -0.012194 0.011731 0.010852 -0.000690 -0.016017 5C 1dx2y2 -0.053044 0.055382 -0.024313 -0.036170 -0.026358 -0.021230 5C 1dxy -0.000977 0.003246 0.003493 -0.001353 0.006654 0.009415 5C 2dz2 0.047188 -0.044071 0.019233 0.023389 0.027840 0.022751 5C 2dxz 0.000354 0.018534 0.050413 0.001639 0.054610 -0.062909 5C 2dyz 0.016684 -0.028807 -0.080243 -0.013170 -0.083527 0.054154 5C 2dx2y2 0.029719 0.005257 -0.047391 -0.003206 -0.092728 0.009755 5C 2dxy -0.003254 -0.012703 -0.073249 -0.016051 -0.051612 0.077280 5C 1f0 -0.057273 0.065076 -0.024019 -0.049320 0.001519 -0.018347 5C 1f+1 -0.092185 0.101290 -0.071410 -0.081854 0.011900 0.001630 5C 1f-1 0.167353 -0.193046 0.129311 0.153182 0.005286 -0.001012 5C 1f+2 -0.058220 0.067214 -0.022160 -0.052107 0.022203 -0.000409 5C 1f-2 0.067106 -0.066914 0.074894 0.059021 0.065629 0.023893 5C 1f+3 0.056109 -0.065895 0.022918 0.044589 0.006362 0.014803 5C 1f-3 -0.069379 0.079713 -0.043808 -0.060293 -0.005899 0.002677 6C 1s -0.000417 -0.000694 -0.001427 -0.000389 0.002961 -0.000717 6C 2s -0.000304 -0.000835 -0.003818 0.000072 0.005916 -0.001586 6C 3s 0.030546 0.043854 0.094661 -0.013047 -0.108275 -0.003557 6C 4s -0.106895 -0.130650 -0.320532 0.084930 0.372603 0.012924 6C 5s 0.205477 0.032739 -0.307674 0.144830 0.038513 -0.333918 6C 1pz 0.006688 0.005379 -0.001164 -0.000638 -0.005726 0.000448 6C 1px -0.007893 -0.009004 0.007712 -0.007702 -0.008278 0.002555 6C 1py 0.011368 0.013442 -0.007820 0.007248 0.006793 -0.001933 6C 2pz 0.113717 0.126990 -0.212022 0.155742 0.179098 0.066084 6C 2px 0.015693 0.049486 -0.093466 0.035091 0.157652 -0.245235 6C 2py 0.115875 0.133053 0.092278 0.070733 -0.230446 -0.047884 6C 3pz -0.144834 -0.081016 -0.175438 -0.020500 0.165010 -0.240763 6C 3px -0.057441 0.014013 -0.148726 0.023073 0.039953 -0.066650 6C 3py 0.031326 -0.010739 0.280499 -0.127197 -0.227498 0.293829 6C 1dz2 -0.069095 -0.073601 0.043960 -0.062999 0.008238 -0.015041 6C 1dxz -0.014112 -0.013251 0.011031 -0.014206 0.006075 -0.002111 6C 1dyz 0.016730 0.012603 -0.011146 0.011089 0.007974 0.013901 6C 1dx2y2 -0.052302 -0.056645 0.022352 -0.036638 -0.010793 0.032009 6C 1dxy -0.000940 -0.003327 -0.003540 -0.001158 0.000583 -0.011559 6C 2dz2 0.046764 0.045257 -0.017453 0.023643 0.011230 -0.033044 6C 2dxz 0.001164 -0.018190 -0.050542 0.003424 0.079573 0.023433 6C 2dyz 0.015081 0.028350 0.079590 -0.016034 -0.099563 -0.001255 6C 2dx2y2 0.028967 -0.005429 0.047079 -0.004711 -0.083540 0.040068 6C 2dxy -0.004134 0.012355 0.072961 -0.018592 -0.084566 -0.036790 6C 1f0 0.056381 0.066344 -0.021692 0.049636 -0.011136 -0.014605 6C 1f+1 0.091232 0.103619 -0.067216 0.083452 -0.009628 0.008434 6C 1f-1 -0.165513 -0.197368 0.121605 -0.155926 -0.004312 0.000726 6C 1f+2 0.057270 0.068472 -0.019768 0.052268 -0.019017 0.011726 6C 1f-2 -0.066727 -0.068633 0.072266 -0.061425 -0.042563 0.055814 6C 1f+3 -0.055222 -0.067185 0.020745 -0.044914 0.002579 0.015664 6C 1f-3 0.068493 0.081355 -0.040995 0.061132 0.006308 -0.000792 7C 1s 0.000293 0.001121 -0.001132 0.000366 -0.002196 0.000382 7C 2s 0.000942 0.002865 -0.002411 0.000592 -0.004036 0.000861 7C 3s -0.014549 -0.071463 0.081060 -0.036299 0.054827 -0.005085 7C 4s 0.029990 0.226064 -0.301910 0.158003 -0.106200 -0.017136 7C 5s 0.136949 0.351613 0.077190 -0.212802 0.062032 0.075639 7C 1pz -0.002270 -0.000499 0.002952 -0.002475 0.012359 -0.005996 7C 1px -0.002665 0.001071 -0.002983 -0.001025 0.000263 0.005708 7C 1py 0.013971 0.013305 0.016476 -0.011242 0.007499 -0.002275 7C 2pz -0.123119 -0.036502 -0.351401 0.231332 -0.358565 -0.023678 7C 2px -0.020660 -0.057557 -0.020464 0.055119 0.120801 0.274460 7C 2py 0.096763 0.082953 0.015258 -0.062997 -0.178808 0.090310 7C 3pz 0.300334 0.271528 -0.023102 -0.128409 -0.271241 0.144662 7C 3px 0.067926 0.058998 -0.001129 -0.037208 -0.060890 -0.155919 7C 3py 0.092209 0.137853 -0.071377 0.030390 -0.178954 -0.018751 7C 1dz2 0.047672 0.026620 0.054618 -0.048839 0.000924 0.005800 7C 1dxz 0.016011 0.007386 0.017198 -0.017136 -0.016245 -0.011344 7C 1dyz -0.044608 -0.036789 -0.048102 0.046648 0.009666 -0.001604 7C 1dx2y2 0.039711 0.032244 0.036606 -0.035957 0.002146 -0.001698 7C 1dxy 0.016789 0.013194 0.015031 -0.014507 0.005974 -0.012715 7C 2dz2 -0.009856 0.021680 -0.050514 0.021255 -0.058094 0.124061 7C 2dxz -0.054762 -0.016042 -0.096425 0.073221 -0.131149 -0.136731 7C 2dyz 0.029499 0.059421 -0.072074 0.023389 -0.111549 0.015426 7C 2dx2y2 0.000437 0.016534 0.069352 -0.037508 0.096840 -0.031945 7C 2dxy -0.044085 -0.007889 -0.063937 0.054981 -0.054941 -0.116127 7C 1f0 -0.144466 -0.103944 -0.188908 0.160117 0.011795 0.029608 7C 1f+1 -0.082456 -0.053946 -0.111844 0.095543 0.017724 -0.004644 7C 1f-1 -0.014133 0.005615 -0.051059 0.023095 -0.022186 0.006754 7C 1f+2 -0.112196 -0.095381 -0.130608 0.119085 0.011971 -0.001313 7C 1f-2 -0.046087 -0.036168 -0.065928 0.061773 -0.010781 -0.019427 7C 1f+3 0.025659 0.023080 0.030300 -0.031127 -0.019305 -0.003639 7C 1f-3 0.046170 0.040662 0.051474 -0.052222 -0.009648 -0.009243 8C 1s -0.004888 -0.005372 0.002643 -0.003802 -0.000387 0.003841 8C 2s -0.009244 -0.010386 0.005068 -0.007243 -0.001322 0.007359 8C 3s 0.032226 0.041226 -0.076058 0.048404 0.068726 -0.032006 8C 4s 0.538140 0.570855 0.051692 0.261380 -0.303704 -0.432488 8C 5s -0.452769 -0.438421 0.732243 -0.454102 -0.303223 1.004156 8C 1pz 0.057210 0.061845 -0.033476 0.041156 0.007294 -0.035699 8C 1px -0.005042 -0.005846 0.001995 -0.002304 -0.003787 0.019545 8C 1py -0.012083 -0.011288 0.001022 -0.002832 -0.003910 0.022813 8C 2pz 0.187558 0.214105 -0.299997 0.203716 0.249840 -0.190984 8C 2px -0.063942 -0.053677 -0.068067 0.008508 0.049755 0.170948 8C 2py 0.037976 0.068544 0.164957 -0.012569 -0.261416 0.072705 8C 3pz -0.009358 -0.010411 -0.079752 0.040621 0.010081 -0.028515 8C 3px -0.003251 -0.022090 -0.017088 0.000799 0.049799 -0.050130 8C 3py 0.056561 0.039498 0.078782 0.002937 -0.015975 0.060621 8C 1dz2 0.023210 0.027760 -0.015491 0.024217 -0.003010 0.010195 8C 1dxz 0.044573 0.052669 -0.027068 0.044780 -0.011267 0.025556 8C 1dyz -0.024775 -0.029640 0.001588 -0.016980 0.011292 0.011561 8C 1dx2y2 0.082562 0.090981 -0.060039 0.070059 0.018533 -0.034761 8C 1dxy 0.102812 0.117330 -0.077055 0.086639 0.024710 -0.061204 8C 2dz2 0.024042 0.024638 -0.008303 0.017796 -0.016675 0.028820 8C 2dxz 0.097789 0.114689 -0.040804 0.083753 -0.044952 0.020189 8C 2dyz -0.057281 -0.066143 -0.026022 -0.024146 0.062598 0.042774 8C 2dx2y2 0.111430 0.122523 -0.114767 0.101503 0.063314 -0.078270 8C 2dxy 0.156644 0.178654 -0.145585 0.145338 0.063328 -0.073696 8C 1f0 -0.111256 -0.125911 0.080785 -0.096470 -0.020013 0.046589 8C 1f+1 -0.013902 -0.016637 0.005866 -0.012603 0.003374 -0.002218 8C 1f-1 0.074875 0.087096 -0.045848 0.067260 -0.009985 0.000791 8C 1f+2 0.018617 0.021504 -0.004033 0.009632 -0.005543 -0.023584 8C 1f-2 0.072359 0.074217 -0.035847 0.051661 0.010246 -0.057503 8C 1f+3 -0.020679 -0.021648 0.011778 -0.016518 0.001058 0.007513 8C 1f-3 -0.044063 -0.049107 0.034074 -0.042847 -0.003348 -0.007204 9C 1s -0.003676 -0.002990 -0.005253 0.004371 -0.000568 0.000651 9C 2s -0.006972 -0.005521 -0.009646 0.008034 -0.000116 0.001464 9C 3s 0.043315 0.049710 -0.000668 -0.012788 -0.063981 -0.012746 9C 4s 0.207574 0.085684 0.644824 -0.467832 0.386723 -0.062410 9C 5s -0.630731 -0.761850 -0.390133 0.620775 0.148198 -0.242270 9C 1pz -0.032663 -0.025310 -0.035794 0.029105 0.006918 0.011441 9C 1px -0.023078 -0.018200 -0.028963 0.026827 0.000239 -0.010868 9C 1py 0.063277 0.049969 0.082645 -0.071715 -0.006971 -0.011385 9C 2pz -0.125877 -0.023426 -0.392840 0.252115 -0.267236 0.084816 9C 2px -0.097070 -0.068266 -0.175791 0.132239 -0.023298 -0.003691 9C 2py 0.244611 0.266735 0.205165 -0.221917 -0.163995 -0.030776 9C 3pz 0.100632 0.139653 0.016493 -0.058409 -0.009189 0.019248 9C 3px -0.022601 -0.013833 -0.013661 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0.037171 -0.013793 3C 3s -0.039836 -0.021730 -0.012360 0.010923 -0.100056 0.111612 3C 4s -0.262104 0.038854 0.085955 0.426234 -1.563773 0.144759 3C 5s 0.911381 0.131352 0.281955 -0.274023 2.114777 -0.674022 3C 1pz 0.050973 -0.002287 0.027538 0.007919 0.029517 -0.011565 3C 1px -0.090280 -0.000947 -0.059516 -0.005511 -0.084179 0.035747 3C 1py -0.047272 0.004776 -0.031209 -0.013391 0.005361 -0.002960 3C 2pz 0.037207 0.054099 -0.023194 -0.000856 0.096529 -0.255816 3C 2px 0.045999 -0.005345 0.077515 0.210414 -0.491398 0.083596 3C 2py -0.043649 -0.034018 -0.024350 -0.048408 0.166493 0.227479 3C 3pz 0.077933 0.013004 0.024038 -0.011356 0.140222 -0.029998 3C 3px -0.050805 0.027913 -0.001478 -0.052586 0.130819 -0.080206 3C 3py -0.079549 -0.035174 -0.030010 0.009828 -0.195406 0.042108 3C 1dz2 -0.012631 0.002696 -0.014244 -0.012350 0.017855 -0.007427 3C 1dxz 0.094986 -0.003573 0.065447 0.020943 0.013389 -0.016906 3C 1dyz 0.067829 0.002758 0.034391 -0.018717 0.146518 -0.045341 3C 1dx2y2 0.006376 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0.011892 -0.017174 4C 3s -0.044862 -0.036097 0.095984 -0.362136 -0.234263 0.275499 4C 4s 0.177869 0.096120 -0.368534 1.309774 0.834598 -0.864503 4C 5s -0.036788 -0.118450 0.199452 -0.479538 -0.285473 0.500290 4C 1pz 0.005402 0.018082 -0.016601 0.002438 -0.007729 0.004373 4C 1px -0.000793 -0.043760 0.038997 0.002425 0.004659 -0.001696 4C 1py 0.004145 -0.004547 0.005510 -0.002281 0.000005 0.007791 4C 2pz -0.112071 -0.161926 0.233855 -0.375260 -0.204504 0.345224 4C 2px -0.016937 0.024276 -0.222605 -0.260856 -0.063587 0.082961 4C 2py -0.073186 -0.073130 0.045701 -0.332308 -0.184659 0.250144 4C 3pz -0.153793 -0.104045 0.015345 0.507483 0.481170 -0.777952 4C 3px 0.003225 0.230001 -0.352077 0.173468 -0.072666 -0.042586 4C 3py -0.077432 0.022387 -0.128934 0.361291 0.221141 -0.480296 4C 1dz2 -0.003070 -0.003868 -0.003127 0.017867 0.016516 -0.025672 4C 1dxz 0.000827 0.020797 -0.016785 0.047601 0.009313 -0.036412 4C 1dyz -0.002598 0.006282 -0.004410 -0.005962 -0.007767 0.019424 4C 1dx2y2 0.003521 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0.010197 -0.033504 -0.027556 8C 3s -0.038459 -0.021921 0.011087 -0.012335 0.076775 0.137627 8C 4s -0.241187 0.039259 -0.120202 -0.448477 1.486505 0.809507 8C 5s 0.888133 0.131502 -0.238547 0.306225 -1.921992 -1.557859 8C 1pz -0.050165 0.002345 0.026325 0.007257 0.026089 0.027776 8C 1px 0.089291 0.000835 -0.057354 -0.004015 -0.074467 -0.077530 8C 1py 0.046976 -0.004867 -0.030631 -0.013202 0.005049 -0.000842 8C 2pz -0.032560 -0.055007 -0.024666 -0.002918 0.047931 0.243609 8C 2px -0.052855 0.005412 0.087149 0.216817 -0.462721 -0.247766 8C 2py 0.042882 0.034549 -0.027686 -0.050253 0.202423 -0.119986 8C 3pz -0.077320 -0.013192 0.021521 -0.013334 0.130465 0.089520 8C 3px 0.051850 -0.027945 -0.003560 -0.054754 0.113164 0.114823 8C 3py 0.078371 0.035277 -0.026893 0.012769 -0.182104 -0.117702 8C 1dz2 -0.013050 0.002751 0.014557 0.012574 -0.016040 -0.011491 8C 1dxz 0.094690 -0.003721 -0.064365 -0.020373 -0.009183 -0.032428 8C 1dyz 0.065856 0.002711 -0.031123 0.021039 -0.133223 -0.109713 8C 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0.000544 -0.001890 0.014385 -0.013649 0.027618 4C 1py 0.006427 0.006830 0.002586 0.000717 -0.005324 0.003060 4C 2pz 0.231058 0.267637 -0.166880 0.052382 -0.246315 -0.081902 4C 2px -0.158712 0.105039 0.172600 0.239393 0.160397 -0.161249 4C 2py 0.050503 0.194035 -0.027843 0.122976 -0.064573 -0.101426 4C 3pz -0.197136 -0.525055 -0.106712 -0.297807 0.185435 0.072808 4C 3px 0.185173 -0.086892 -0.051139 -0.122047 -0.011408 -0.025190 4C 3py -0.043326 -0.350148 -0.080764 -0.203220 0.084605 0.026012 4C 1dz2 -0.017496 0.007563 0.001378 0.011420 -0.034237 -0.032675 4C 1dxz 0.004458 -0.009059 0.012053 0.044432 -0.006194 0.001712 4C 1dyz 0.004495 0.030978 0.002464 0.028450 -0.041405 -0.035693 4C 1dx2y2 0.019838 0.018515 -0.010750 -0.018911 0.019742 0.005919 4C 1dxy 0.019020 0.017335 0.002646 0.016617 -0.007604 -0.003079 4C 2dz2 0.192339 -0.109576 -0.009079 -0.079175 0.012197 0.060995 4C 2dxz -0.382579 -0.007328 0.110300 0.036901 0.065915 -0.043677 4C 2dyz -0.076212 -0.131812 0.064179 -0.078847 0.056545 0.027352 4C 2dx2y2 -0.015397 0.015165 -0.025288 0.004672 -0.014078 -0.010946 4C 2dxy -0.300219 -0.014461 0.064233 0.020004 0.062971 -0.039269 4C 1f0 -0.023762 0.027675 0.010523 0.009230 0.003075 0.022858 4C 1f+1 0.090526 0.042632 0.007633 -0.004796 0.030817 0.030101 4C 1f-1 0.029250 0.136377 -0.000686 0.012155 -0.018029 0.001642 4C 1f+2 -0.105403 -0.080911 -0.027325 -0.026475 -0.023282 -0.021511 4C 1f-2 0.132173 0.036531 0.004903 0.013823 0.000812 -0.023958 4C 1f+3 -0.010785 0.015777 -0.010612 -0.019482 -0.017947 -0.003603 4C 1f-3 -0.061562 0.012003 -0.014543 -0.025086 0.011511 0.026349 5C 1s 0.005003 0.010687 -0.001096 -0.000004 0.005838 0.006430 5C 2s 0.011191 0.022669 -0.002161 0.000476 0.011550 0.011869 5C 3s -0.312236 -0.420353 0.048102 -0.017489 -0.128724 -0.164418 5C 4s 1.206700 1.377149 -0.135058 0.070343 0.348399 0.518976 5C 5s -0.744149 -0.569128 0.083074 0.038830 0.072245 0.116333 5C 1pz 0.010267 -0.002455 -0.006324 -0.001143 0.005333 -0.023027 5C 1px -0.019678 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0.200506 2C 3px 0.021590 -0.012834 -0.036112 -0.009723 0.016980 -0.055544 2C 3py -0.014445 0.047991 0.060461 0.114826 -0.101930 0.071374 2C 1dz2 -0.035895 0.021392 0.034150 0.032999 0.012920 -0.005765 2C 1dxz 0.031935 -0.026719 -0.035936 -0.020099 0.016914 -0.008619 2C 1dyz -0.037237 0.019139 0.031741 0.039472 0.000425 0.002625 2C 1dx2y2 -0.063003 0.021076 0.057569 0.036900 0.063820 -0.025444 2C 1dxy 0.000736 0.006193 0.001462 0.003302 -0.017913 0.006462 2C 2dz2 0.045325 -0.008788 -0.034863 0.006067 0.006509 -0.019315 2C 2dxz 0.194365 -0.128024 -0.204678 -0.115477 -0.000187 -0.004808 2C 2dyz 0.093642 -0.053024 -0.078670 -0.015941 -0.026361 -0.025259 2C 2dx2y2 -0.254899 0.125030 0.251388 0.157744 0.146055 -0.049495 2C 2dxy 0.018097 0.008012 -0.000011 -0.006892 -0.035269 0.009619 2C 1f0 -0.070732 0.033388 0.066603 0.048890 0.074425 -0.033166 2C 1f+1 -0.123992 0.066760 0.124924 0.089350 0.053120 -0.017876 2C 1f-1 -0.007284 0.012088 0.007707 0.012648 -0.012984 -0.006494 2C 1f+2 0.095073 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0.146209 -0.094217 -0.143985 -0.119612 -0.003513 -0.008479 4C 1f-2 0.050403 -0.040889 -0.050413 -0.034859 0.117808 -0.059284 4C 1f+3 0.041975 -0.004048 -0.039707 -0.014805 -0.151992 0.064251 4C 1f-3 -0.146785 0.081022 0.137503 0.093255 0.153373 -0.065675 5C 1s 0.016770 0.023002 0.017523 -0.018783 -0.000299 -0.001279 5C 2s 0.031418 0.042391 0.032526 -0.034009 -0.001209 -0.001629 5C 3s -0.163902 -0.092163 -0.155826 -0.013548 0.012904 0.058553 5C 4s -0.044131 -0.709818 -0.126338 0.986235 -0.051585 -0.216249 5C 5s 0.047090 -0.084454 0.201292 -0.011896 -0.133622 0.292709 5C 1pz -0.000282 0.016966 0.010961 -0.021793 -0.015281 0.016290 5C 1px 0.017096 0.018963 0.019852 -0.032226 -0.012542 0.015447 5C 1py -0.008765 -0.025951 -0.016120 0.034722 0.001894 0.007765 5C 2pz -0.513853 -0.898361 -0.677007 0.825844 -0.109867 0.224482 5C 2px -0.279873 -0.442780 -0.289857 0.329582 0.084505 0.004693 5C 2py 0.686578 1.098544 0.848294 -1.016535 -0.337656 0.239581 5C 3pz 0.023703 0.054668 -0.064646 -0.568200 0.298742 -0.191737 5C 3px 0.038527 0.088087 -0.017080 -0.391928 0.131387 -0.123619 5C 3py -0.072984 -0.047832 0.098919 0.782070 -0.107432 0.052204 5C 1dz2 0.009154 -0.000836 0.007595 0.000469 -0.112267 0.127953 5C 1dxz -0.040374 -0.076904 -0.042609 0.072648 -0.039172 0.040877 5C 1dyz 0.133770 0.205263 0.146858 -0.205815 0.020703 -0.024964 5C 1dx2y2 0.062961 0.072451 0.058395 -0.092985 -0.086409 0.100429 5C 1dxy 0.070083 0.104982 0.072588 -0.107830 -0.019844 0.014661 5C 2dz2 0.072150 0.178716 0.086131 -0.094997 -0.092794 0.110598 5C 2dxz 0.161519 0.324837 0.208479 -0.240298 -0.043583 0.034846 5C 2dyz -0.108311 -0.123448 -0.115945 0.062756 0.064321 -0.006773 5C 2dx2y2 -0.240042 -0.415341 -0.251467 0.298081 0.019165 0.026329 5C 2dxy -0.142494 -0.234718 -0.190507 0.198110 0.026681 -0.003927 5C 1f0 0.081378 0.136836 0.101680 -0.118698 0.081456 -0.093315 5C 1f+1 0.081056 0.161883 0.091904 -0.152531 0.242315 -0.285660 5C 1f-1 0.029289 0.051975 0.037385 -0.040761 0.077611 -0.099460 5C 1f+2 0.014046 0.000472 0.017896 0.020012 -0.199377 0.221590 5C 1f-2 -0.045752 -0.081336 -0.045570 0.097451 0.035796 -0.045241 5C 1f+3 0.067456 0.118690 0.062511 -0.115043 -0.059965 0.072055 5C 1f-3 -0.115047 -0.149631 -0.113073 0.156689 0.248838 -0.282188 6C 1s -0.016770 -0.022970 0.017555 -0.018790 -0.000292 0.001304 6C 2s -0.031424 -0.042319 0.032583 -0.034017 -0.001195 0.001674 6C 3s 0.164006 0.091933 -0.155611 -0.013899 0.012688 -0.058956 6C 4s 0.043844 0.708868 -0.129065 0.988345 -0.050788 0.217173 6C 5s -0.047785 0.083530 0.201774 -0.012850 -0.133555 -0.292288 6C 1pz -0.000237 0.016407 -0.011021 0.021490 0.015206 0.016172 6C 1px 0.017063 0.019975 -0.019910 0.033088 0.012852 0.015554 6C 1py -0.008788 -0.025545 0.016160 -0.034520 -0.001803 0.007839 6C 2pz -0.515160 -0.893919 0.678618 -0.826321 0.110900 0.225741 6C 2px -0.277143 -0.444551 0.289588 -0.327373 -0.084216 0.005602 6C 2py 0.687770 1.093930 -0.850114 1.017031 0.337948 0.237792 6C 3pz 0.021206 0.054685 0.065564 0.567229 -0.299243 -0.191611 6C 3px 0.038007 0.088343 0.016058 0.392439 -0.131530 -0.123720 6C 3py -0.070001 -0.047969 -0.099763 -0.781205 0.107777 0.052492 6C 1dz2 -0.009122 0.001042 0.007596 0.000754 -0.112288 -0.127558 6C 1dxz 0.040224 0.076413 -0.042674 0.072135 -0.039869 -0.041355 6C 1dyz -0.133815 -0.205120 0.147220 -0.206292 0.020743 0.025104 6C 1dx2y2 -0.063152 -0.072510 0.058632 -0.093662 -0.086801 -0.100416 6C 1dxy -0.069946 -0.104182 0.072669 -0.107156 -0.019985 -0.014829 6C 2dz2 -0.072426 -0.179290 0.086691 -0.095891 -0.093219 -0.110257 6C 2dxz -0.161808 -0.322166 0.209072 -0.239423 -0.043140 -0.034480 6C 2dyz 0.108525 0.123888 -0.116121 0.063345 0.064460 0.006350 6C 2dx2y2 0.240578 0.415299 -0.252407 0.299280 0.019337 -0.026526 6C 2dxy 0.142744 0.231345 -0.190763 0.196634 0.026061 0.003233 6C 1f0 0.081447 0.136654 -0.101824 0.118997 -0.082196 -0.093819 6C 1f+1 0.080744 0.161581 -0.092028 0.152061 -0.242708 -0.285126 6C 1f-1 0.029606 0.051765 -0.037522 0.041097 -0.077666 -0.099255 6C 1f+2 0.014433 0.000227 -0.018070 -0.019803 0.200185 0.221605 6C 1f-2 -0.046271 -0.081445 0.045963 -0.098451 -0.036186 -0.045348 6C 1f+3 0.067342 0.118556 -0.062842 0.114995 0.059483 0.071324 6C 1f-3 -0.114871 -0.149238 0.113278 -0.156653 -0.249736 -0.281988 7C 1s 0.024241 -0.013526 0.022295 0.011629 0.000469 -0.004866 7C 2s 0.045066 -0.024625 0.040747 0.020670 0.001415 -0.007527 7C 3s -0.184636 0.020924 -0.103029 0.061570 0.002883 0.126521 7C 4s -0.361956 0.591570 -0.649168 -0.876280 -0.045511 -0.422279 7C 5s -0.178431 0.201478 -0.056398 -0.158452 0.203041 0.507391 7C 1pz -0.015850 0.017059 -0.032918 -0.029321 -0.014531 -0.008770 7C 1px -0.006531 0.001342 -0.004121 -0.009007 -0.013539 -0.003141 7C 1py -0.018733 0.011335 -0.022905 -0.022746 -0.003296 -0.001264 7C 2pz 1.216810 -0.769282 1.304068 0.785706 0.116953 -0.113847 7C 2px 0.133177 -0.096731 0.081779 0.068962 -0.058630 -0.010109 7C 2py 0.732114 -0.426963 0.743896 0.442843 0.235756 0.025030 7C 3pz -0.147017 0.113908 -0.331693 -0.901296 0.348701 0.360212 7C 3px -0.070990 0.106225 -0.083787 -0.171444 0.050865 0.058872 7C 3py -0.135580 0.070075 -0.220087 -0.591321 0.067036 0.167546 7C 1dz2 -0.140212 0.093949 -0.140223 -0.105773 0.041500 0.019440 7C 1dxz -0.039329 0.032654 -0.039880 -0.033259 0.030594 0.000136 7C 1dyz -0.202722 0.114819 -0.203461 -0.139381 -0.053031 -0.015630 7C 1dx2y2 0.046156 -0.013201 0.041638 0.037552 0.051293 0.039678 7C 1dxy -0.042249 0.029834 -0.046902 -0.029038 0.011105 0.012953 7C 2dz2 0.286686 -0.192590 0.249280 0.128339 0.107697 0.040320 7C 2dxz 0.234024 -0.168601 0.251518 0.134557 0.062345 0.021759 7C 2dyz 0.242553 -0.110990 0.208383 0.102584 0.010284 -0.033969 7C 2dx2y2 -0.354775 0.235800 -0.334439 -0.203766 -0.022182 -0.033061 7C 2dxy -0.107967 0.097400 -0.083676 -0.069673 -0.000297 -0.039827 7C 1f0 -0.066114 0.051728 -0.069376 -0.055322 0.038567 0.021140 7C 1f+1 -0.181103 0.134146 -0.185514 -0.142031 0.094486 0.048758 7C 1f-1 0.050456 -0.026271 0.053980 0.000135 -0.003692 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0.461044 0.392425 -0.010855 0.040074 35O 5s 0.362180 -0.258422 0.681124 -0.070736 0.177000 0.005306 35O 1pz 0.040140 -0.019223 0.050882 0.028514 -0.010214 -0.016253 35O 1px -0.033254 0.021160 -0.035714 -0.008472 -0.008385 -0.005256 35O 1py 0.001535 -0.002511 0.008967 0.009590 0.021787 0.006883 35O 2pz -0.036335 0.003350 -0.070095 -0.027460 0.065964 0.065685 35O 2px 0.400559 -0.281127 0.404912 0.246277 0.066750 0.035057 35O 2py 0.170408 -0.118846 0.144625 0.104987 -0.090528 -0.029278 35O 3pz -0.083344 0.029558 -0.214377 0.050382 -0.102051 0.006190 35O 3px 0.032336 -0.043219 -0.034020 0.049023 0.018310 0.089632 35O 3py -0.055188 0.003058 -0.142478 0.023019 -0.023052 0.059606 35O 1dz2 -0.037842 0.024302 -0.022656 -0.023850 0.099296 0.040037 35O 1dxz -0.133157 0.092904 -0.132054 -0.106791 0.068430 0.018934 35O 1dyz -0.040967 0.028372 -0.035029 -0.009523 -0.038627 -0.023439 35O 1dx2y2 0.083420 -0.036009 0.083750 0.039134 0.120381 0.044172 35O 1dxy -0.013836 -0.011545 0.002750 -0.010434 -0.055501 -0.045821 35O 2dz2 -0.068153 0.055033 -0.067610 -0.052121 -0.017146 -0.001417 35O 2dxz 0.015836 -0.013277 0.016587 0.012213 0.019796 0.018765 35O 2dyz -0.013894 0.001681 -0.005030 -0.014964 0.011895 0.010690 35O 2dx2y2 0.067803 -0.041995 0.060725 0.046811 0.030887 0.014182 35O 2dxy 0.079544 -0.060433 0.076896 0.059060 -0.034925 -0.010500 35O 1f0 0.153233 -0.092821 0.157294 0.109959 -0.000812 -0.004568 35O 1f+1 -0.189429 0.124997 -0.200680 -0.134588 0.075777 0.058035 35O 1f-1 -0.105113 0.071135 -0.090477 -0.087170 0.061281 0.035196 35O 1f+2 -0.075780 0.062261 -0.085927 -0.036207 0.119403 0.057489 35O 1f-2 -0.231245 0.130001 -0.227063 -0.186134 -0.031658 -0.004554 35O 1f+3 -0.176511 0.091177 -0.178150 -0.102794 -0.168097 -0.064201 35O 1f-3 -0.086616 0.037991 -0.078086 -0.024715 -0.006042 0.016411 654 655 656 657 658 659 6.05106 6.06290 6.10712 6.11706 6.12331 6.12631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000442 -0.000166 0.000034 0.002082 -0.000184 -0.000144 0Cr 2s 0.001681 -0.001617 0.000280 0.008327 -0.000794 -0.000837 0Cr 3s 0.009368 -0.005205 0.000996 0.045023 -0.004068 -0.003565 0Cr 4s -0.027056 0.024207 -0.003770 -0.123878 0.013614 0.012278 0Cr 5s 0.144111 -0.091687 0.050559 0.459472 -0.093000 -0.084888 0Cr 6s 0.006250 -0.053151 -0.007730 -0.140488 0.003447 0.006151 0Cr 1pz 0.001640 -0.000999 -0.000456 -0.001989 -0.000018 0.000652 0Cr 1px -0.000125 0.000240 -0.000089 0.006632 0.000288 -0.000588 0Cr 1py 0.000208 0.000347 -0.000283 0.001265 -0.000173 0.000373 0Cr 2pz -0.005329 0.004941 0.000156 0.009544 0.000804 -0.003495 0Cr 2px 0.001730 -0.001504 0.000312 -0.033032 -0.000913 0.003141 0Cr 2py -0.002616 -0.001900 0.000200 -0.006206 -0.001325 -0.001826 0Cr 3pz -0.015627 -0.016185 0.021107 -0.028421 -0.010443 0.014753 0Cr 3px -0.016615 0.007260 0.001673 0.112689 -0.004000 -0.013445 0Cr 3py 0.024316 0.007601 0.011866 0.020518 0.027868 0.005405 0Cr 1dz2 -0.005386 0.008647 -0.004955 0.001054 0.001095 0.009954 0Cr 1dxz 0.005545 0.003441 0.008011 0.005263 -0.001645 0.001863 0Cr 1dyz 0.000255 -0.002188 0.000046 -0.013267 -0.004500 0.010053 0Cr 1dx2y2 0.008185 0.001178 -0.000609 -0.002170 -0.004948 0.003309 0Cr 1dxy -0.004040 0.001337 0.007914 -0.006275 0.011721 0.005799 0Cr 2dz2 0.022709 -0.002884 0.017359 -0.002470 -0.003563 -0.030908 0Cr 2dxz -0.022291 0.002488 -0.031765 -0.020789 0.006717 -0.003258 0Cr 2dyz -0.001202 -0.002695 -0.000076 0.048576 0.014862 -0.042464 0Cr 2dx2y2 -0.027788 0.010651 0.000734 0.018687 0.018087 -0.009019 0Cr 2dxy 0.012632 -0.003519 -0.031272 0.027709 -0.045440 -0.022093 0Cr 3dz2 -0.104711 -0.087725 -0.074380 -0.041117 0.029585 0.109410 0Cr 3dxz 0.034402 -0.063726 0.183031 0.030947 -0.055480 0.016555 0Cr 3dyz -0.049104 0.014783 0.029766 -0.196369 -0.040892 0.204379 0Cr 3dx2y2 0.098182 -0.062310 -0.003735 -0.045820 -0.081273 -0.018057 0Cr 3dxy -0.019015 0.012478 0.154015 -0.090351 0.240399 0.067027 0Cr 4pz 0.328074 0.049541 -0.334293 0.105892 0.157306 -0.098832 0Cr 4px 0.078130 -0.035625 -0.080891 -0.609410 0.126979 0.122717 0Cr 4py -0.183864 -0.011226 -0.174782 -0.115859 -0.332430 0.013566 0Cr 4dz2 -0.024930 -0.026630 0.005489 0.053812 -0.007576 0.024300 0Cr 4dxz 0.018120 -0.031429 0.031689 0.066025 -0.015008 0.003940 0Cr 4dyz -0.035484 0.025534 0.008181 -0.001152 -0.017838 0.014892 0Cr 4dx2y2 0.031856 -0.096509 -0.025993 -0.090916 0.002084 -0.016161 0Cr 4dxy -0.012072 -0.018772 0.014611 -0.055134 0.046585 -0.004247 0Cr 1f0 0.012620 0.002444 0.001647 -0.003217 -0.008715 0.000074 0Cr 1f+1 0.012730 -0.003552 0.003764 -0.000056 -0.001741 -0.001214 0Cr 1f-1 0.005386 -0.001267 -0.010989 -0.001069 -0.004450 0.001673 0Cr 1f+2 0.001982 0.000826 0.003344 0.002708 -0.008035 0.001469 0Cr 1f-2 -0.001141 0.000918 -0.001755 0.001909 -0.002641 -0.002538 0Cr 1f+3 0.005994 -0.000516 -0.002506 -0.000869 -0.001567 -0.001480 0Cr 1f-3 -0.006421 0.000736 0.004421 0.000107 0.003883 -0.000381 1Cr 1s -0.000457 -0.000171 0.000006 -0.002114 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0.080732 0.034874 0.072908 -0.613512 -0.123077 0.123488 1Cr 4py -0.186735 0.012412 0.172431 -0.117389 0.332028 0.011386 1Cr 4dz2 0.024747 -0.026752 0.004950 -0.054054 -0.007475 -0.024239 1Cr 4dxz -0.018219 -0.031270 0.030931 -0.066732 -0.014827 -0.003799 1Cr 4dyz 0.035760 0.025387 0.008397 0.000935 -0.017839 -0.014839 1Cr 4dx2y2 -0.032505 -0.096505 -0.024916 0.091690 0.001750 0.016145 1Cr 4dxy 0.011863 -0.018958 0.015403 0.055374 0.046553 0.004002 1Cr 1f0 0.013144 -0.002632 -0.001681 -0.003250 0.008912 -0.000041 1Cr 1f+1 0.013232 0.003594 -0.003782 -0.000024 0.001751 -0.001226 1Cr 1f-1 0.005516 0.001271 0.011251 -0.001187 0.004574 0.001702 1Cr 1f+2 0.002102 -0.000864 -0.003427 0.002813 0.008208 0.001459 1Cr 1f-2 -0.001218 -0.000938 0.001820 0.001865 0.002702 -0.002588 1Cr 1f+3 0.006168 0.000470 0.002565 -0.000970 0.001581 -0.001523 1Cr 1f-3 -0.006689 -0.000695 -0.004499 0.000138 -0.003947 -0.000405 2C 1s -0.002930 -0.002337 0.003442 0.002169 0.000422 -0.001079 2C 2s -0.002159 -0.001771 0.005866 0.003962 0.000968 -0.001876 2C 3s -0.060172 -0.048445 -0.030762 -0.038218 -0.016857 0.003611 2C 4s 0.237096 0.193443 -0.201698 -0.036750 0.023962 0.136617 2C 5s -0.681333 -0.586323 0.408599 0.020593 0.029690 -0.045692 2C 1pz -0.027719 -0.022868 0.018171 0.011008 -0.000129 -0.004843 2C 1px -0.003117 -0.004640 -0.020711 -0.018417 -0.003196 0.006785 2C 1py 0.034349 0.028808 0.006632 0.005927 0.002120 -0.006043 2C 2pz -0.254376 -0.247604 0.414880 0.355035 0.084580 -0.044786 2C 2px -0.040911 -0.100361 -0.568156 -0.399472 -0.074268 0.185028 2C 2py 0.285071 0.306242 -0.069235 -0.101291 0.020074 0.011589 2C 3pz -0.016213 -0.019391 0.030419 -0.013827 0.017396 -0.010118 2C 3px 0.038725 0.046378 0.031752 0.114232 -0.006950 -0.026646 2C 3py -0.104021 -0.096111 -0.001731 -0.006850 0.006070 0.023126 2C 1dz2 0.032945 0.025842 -0.031752 -0.019869 -0.003034 0.008536 2C 1dxz 0.033302 0.037110 0.122021 0.087730 0.019036 -0.036696 2C 1dyz 0.005576 0.005373 0.008611 0.000815 0.002299 -0.003444 2C 1dx2y2 0.121942 0.110388 -0.032522 -0.021325 -0.001446 0.001017 2C 1dxy -0.032260 -0.029824 0.002828 0.001756 0.000038 0.003069 2C 2dz2 0.022014 -0.013137 0.072851 0.073128 0.024489 -0.011687 2C 2dxz 0.011772 0.018543 0.115276 0.099890 0.018811 -0.038611 2C 2dyz 0.031986 0.049285 0.015280 -0.017442 0.014639 0.001777 2C 2dx2y2 0.227005 0.195358 -0.143179 -0.130846 -0.015665 0.012553 2C 2dxy -0.052700 -0.065709 -0.130086 -0.050022 -0.020992 0.042791 2C 1f0 0.131031 0.103717 -0.065417 -0.033307 -0.002055 0.010003 2C 1f+1 0.090684 0.072972 0.007788 -0.018999 0.000255 -0.003781 2C 1f-1 -0.013518 -0.012389 -0.036381 -0.040079 -0.005532 0.015928 2C 1f+2 -0.027521 -0.020890 0.050121 0.006525 0.002528 -0.012567 2C 1f-2 -0.020936 -0.017032 0.089195 0.083039 0.015161 -0.029373 2C 1f+3 0.104673 0.097527 0.085924 0.078299 0.017009 -0.033449 2C 1f-3 -0.043391 -0.038584 0.019566 0.022717 0.003801 -0.007667 3C 1s -0.001114 -0.001479 0.001375 0.002654 -0.007981 0.001477 3C 2s -0.002495 -0.002311 0.002263 0.004721 -0.013980 0.002455 3C 3s 0.039591 -0.006807 -0.011276 -0.051885 0.116828 -0.000953 3C 4s -0.068118 0.242337 -0.134593 -0.101445 0.508412 -0.236729 3C 5s 0.529900 -0.064737 0.066821 0.136062 -0.705400 0.156071 3C 1pz -0.003398 -0.010839 0.007851 0.012527 -0.040099 0.004017 3C 1px 0.001729 -0.003210 -0.008452 -0.019258 0.053658 -0.014886 3C 1py -0.000241 0.002574 -0.006884 -0.012375 0.038788 -0.014702 3C 2pz -0.116585 -0.109880 0.064500 0.222292 -0.505558 0.137076 3C 2px -0.009682 0.010668 -0.107551 -0.203595 0.569735 -0.130314 3C 2py 0.043856 -0.174724 -0.024400 -0.148298 0.399319 0.021551 3C 3pz 0.117977 0.048714 -0.001210 0.006744 -0.040017 0.056386 3C 3px -0.016346 0.023459 0.007166 0.033012 -0.030091 0.044473 3C 3py -0.092547 0.017409 0.015262 -0.001314 0.009160 0.055534 3C 1dz2 0.007856 0.017707 0.000749 0.002376 -0.006938 0.003145 3C 1dxz 0.009560 0.033915 0.016390 0.038314 -0.114816 0.041650 3C 1dyz -0.009600 -0.012660 0.012271 0.021405 -0.065345 0.010212 3C 1dx2y2 0.012905 0.032193 -0.006453 -0.012310 0.031408 0.002346 3C 1dxy 0.016958 0.033314 -0.019426 -0.039142 0.110434 -0.014727 3C 2dz2 -0.004629 -0.029123 0.023161 0.060222 -0.140095 0.110520 3C 2dxz -0.003805 0.052515 0.012877 0.046805 -0.143667 0.014477 3C 2dyz 0.003187 -0.032662 0.019895 0.015702 -0.057906 0.034374 3C 2dx2y2 0.024055 0.009031 -0.029135 -0.085471 0.223191 0.001607 3C 2dxy 0.039717 0.048296 -0.019000 -0.060533 0.124053 -0.081317 3C 1f0 0.027842 0.042637 -0.011615 -0.017661 0.053437 0.047318 3C 1f+1 0.025548 0.032847 -0.005028 -0.019182 0.035398 -0.089705 3C 1f-1 0.001911 -0.009616 0.007560 0.009961 -0.031908 -0.011167 3C 1f+2 -0.004458 -0.031507 0.018980 0.031187 -0.099648 0.005229 3C 1f-2 -0.009329 -0.014189 0.010035 0.017393 -0.054849 0.033929 3C 1f+3 0.011208 0.008925 0.007968 0.027821 -0.061843 0.103733 3C 1f-3 0.016622 0.051303 0.020131 0.044895 -0.136098 0.047704 4C 1s 0.002303 0.001467 -0.000497 -0.000395 -0.000212 -0.000816 4C 2s 0.003952 0.002665 -0.002251 -0.001789 -0.000805 -0.000909 4C 3s 0.032369 0.006937 -0.008773 0.000307 0.017610 0.020625 4C 4s -0.228562 -0.079750 0.047625 -0.007014 -0.074520 -0.042681 4C 5s 0.270776 0.213058 -0.130724 -0.005114 0.019930 -0.028955 4C 1pz 0.011997 -0.001125 -0.143336 -0.112042 -0.021133 0.044673 4C 1px 0.016106 0.026595 0.426343 0.334934 0.065040 -0.138592 4C 1py -0.009682 -0.000582 0.090116 0.070466 0.013220 -0.029925 4C 2pz 0.051058 0.098328 -0.528546 -0.350062 -0.056910 0.203758 4C 2px 0.117247 0.182827 2.109336 1.482973 0.319708 -0.595423 4C 2py -0.325298 -0.281924 0.587153 0.445566 0.099431 -0.122870 4C 3pz -0.237903 -0.220073 0.077212 0.025411 0.023771 0.016432 4C 3px -0.001549 -0.081544 0.102373 -0.011813 0.080008 -0.066669 4C 3py 0.032106 0.029813 0.090952 0.030048 0.051357 -0.042613 4C 1dz2 0.100424 0.091286 -0.231340 -0.158502 -0.033970 0.066683 4C 1dxz 0.056506 0.066820 0.394517 0.263806 0.058688 -0.124525 4C 1dyz -0.101189 -0.087146 -0.010091 -0.041755 -0.004144 0.013193 4C 1dx2y2 0.079362 0.077523 -0.033487 -0.075976 -0.003164 0.014932 4C 1dxy 0.018109 0.030122 0.364485 0.348813 0.055115 -0.117983 4C 2dz2 0.096180 0.038252 -0.214655 -0.117682 -0.032020 0.036592 4C 2dxz 0.056672 0.031484 0.191852 0.099065 0.020774 -0.055070 4C 2dyz -0.064938 -0.026872 -0.048971 -0.051914 -0.024213 -0.014682 4C 2dx2y2 -0.008315 -0.025934 0.092558 0.070279 0.013089 -0.018866 4C 2dxy -0.002475 0.014870 0.248254 0.164204 0.030910 -0.056390 4C 1f0 -0.054839 -0.044970 0.185539 0.201172 0.032563 -0.059101 4C 1f+1 -0.179364 -0.171387 -0.137420 -0.160498 -0.026485 0.048432 4C 1f-1 0.018148 0.015278 -0.088027 -0.106399 -0.014954 0.029138 4C 1f+2 -0.001467 0.001887 -0.239447 -0.215545 -0.040091 0.074456 4C 1f-2 0.230989 0.203492 -0.022369 0.024290 0.005196 0.001515 4C 1f+3 -0.265739 -0.240845 -0.149690 -0.032799 -0.016898 0.046808 4C 1f-3 0.287565 0.237465 -0.195766 -0.116813 -0.019203 0.046470 5C 1s 0.005589 0.000871 -0.000139 -0.001339 0.002386 -0.001779 5C 2s 0.008504 0.001355 -0.000502 -0.002835 0.005879 -0.003003 5C 3s -0.070902 0.002555 0.000748 0.013791 -0.010365 -0.032930 5C 4s 0.137098 -0.049720 -0.008140 -0.004657 -0.044971 0.244177 5C 5s -0.357933 0.006644 -0.074878 -0.078014 0.257892 -0.010602 5C 1pz -0.000004 -0.003116 -0.022904 -0.052401 0.145123 -0.029475 5C 1px 0.003682 0.003009 0.065388 0.144006 -0.398546 0.104931 5C 1py 0.007620 0.010650 0.013027 0.033633 -0.092884 0.019905 5C 2pz -0.045611 0.246863 -0.130011 -0.163366 0.546085 -0.146436 5C 2px 0.006685 0.031074 0.329069 0.733271 -2.148376 0.370873 5C 2py 0.189962 0.071177 0.070773 0.011126 -0.169907 -0.016770 5C 3pz 0.110233 -0.011370 -0.029815 0.033093 -0.050406 0.004039 5C 3px 0.062664 -0.037491 -0.040527 -0.010476 -0.186708 0.021720 5C 3py -0.170618 -0.104269 0.034399 -0.043246 0.129751 -0.081583 5C 1dz2 0.046017 0.092210 -0.024599 -0.051171 0.148377 0.053491 5C 1dxz 0.026435 0.023823 0.025180 0.048341 -0.183431 -0.150788 5C 1dyz 0.012687 -0.018272 0.034576 0.070853 -0.191117 0.061782 5C 1dx2y2 0.009039 0.054073 0.039623 0.090805 -0.254398 0.056658 5C 1dxy -0.004763 -0.001123 -0.077157 -0.171585 0.442179 -0.268005 5C 2dz2 0.007292 0.008694 -0.021707 -0.035816 0.161266 0.003068 5C 2dxz 0.008367 -0.036958 0.029269 -0.015158 -0.052672 -0.014030 5C 2dyz -0.002236 0.026378 0.017444 0.052526 -0.162815 -0.007008 5C 2dx2y2 0.024572 0.020693 0.035221 0.102719 -0.311242 0.096104 5C 2dxy -0.021935 0.014295 -0.039988 -0.028844 0.177081 -0.053953 5C 1f0 -0.006541 -0.049486 0.041249 0.097752 -0.231504 0.243640 5C 1f+1 -0.060384 -0.172667 -0.023509 -0.075876 0.189889 -0.202007 5C 1f-1 -0.023763 -0.068160 0.001458 -0.011502 0.014871 -0.067082 5C 1f+2 0.052392 0.123335 -0.037571 -0.085789 0.207571 -0.131513 5C 1f-2 -0.023695 -0.024168 -0.020216 -0.028988 0.107695 0.052660 5C 1f+3 0.029220 0.048443 -0.027803 -0.033156 0.142392 0.168387 5C 1f-3 -0.085622 -0.151130 -0.009364 -0.007882 0.059656 0.099754 6C 1s -0.005572 0.000900 -0.000146 0.001389 0.002455 0.001755 6C 2s -0.008476 0.001396 -0.000507 0.002935 0.006002 0.002955 6C 3s 0.070622 0.001988 0.000663 -0.014780 -0.010501 0.033590 6C 4s -0.136334 -0.047977 -0.007363 0.006270 -0.048483 -0.246425 6C 5s 0.357899 0.004104 -0.073932 0.078771 0.256002 0.008436 6C 1pz 0.000027 0.003127 0.022356 -0.053156 -0.144727 -0.028586 6C 1px 0.003529 -0.002964 -0.063961 0.146095 0.397805 0.102453 6C 1py 0.007530 -0.010684 -0.012647 0.034068 0.092590 0.019338 6C 2pz -0.046672 -0.246664 0.127956 -0.164955 -0.543083 -0.142625 6C 2px 0.005635 -0.031474 -0.321601 0.745182 2.144755 0.357451 6C 2py 0.188114 -0.071683 -0.070146 0.010371 0.166976 -0.017331 6C 3pz 0.110731 0.010362 0.030286 0.032422 0.049196 0.002984 6C 3px 0.062980 0.036871 0.040349 -0.010441 0.185823 0.020638 6C 3py -0.169942 0.105583 -0.034924 -0.042858 -0.128685 -0.080810 6C 1dz2 -0.045190 0.092208 -0.023996 0.052008 0.147632 -0.054991 6C 1dxz -0.026131 0.024177 0.024338 -0.048973 -0.181761 0.152340 6C 1dyz -0.012770 -0.018251 0.033798 -0.071749 -0.190436 -0.060555 6C 1dx2y2 -0.008487 0.054030 0.038778 -0.092277 -0.254156 -0.055127 6C 1dxy 0.004696 -0.000942 -0.075657 0.174066 0.442285 0.265797 6C 2dz2 -0.007389 0.008283 -0.021278 0.036482 0.161023 -0.004084 6C 2dxz -0.008138 -0.036827 0.029360 0.015182 -0.052144 0.014339 6C 2dyz 0.002485 0.026365 0.016863 -0.054216 -0.162548 0.008466 6C 2dx2y2 -0.024018 0.020938 0.034264 -0.104809 -0.311284 -0.094164 6C 2dxy 0.021146 0.014400 -0.039746 0.029218 0.176743 0.053187 6C 1f0 -0.006207 0.049681 -0.040504 0.099074 0.231991 0.242678 6C 1f+1 -0.058724 0.172576 0.023042 -0.076986 -0.190982 -0.201818 6C 1f-1 -0.023144 0.068120 -0.001453 -0.011679 -0.015327 -0.067506 6C 1f+2 0.051307 -0.123520 0.036787 -0.086949 -0.207397 -0.129994 6C 1f-2 -0.023466 0.024309 0.019733 -0.029536 -0.106736 0.053500 6C 1f+3 0.028841 -0.048286 0.027253 -0.033842 -0.141265 0.169905 6C 1f-3 -0.084009 0.151332 0.009011 -0.008073 -0.058573 0.100167 7C 1s -0.002275 0.001456 -0.000534 0.000412 -0.000210 0.000825 7C 2s -0.003904 0.002646 -0.002312 0.001849 -0.000810 0.000918 7C 3s -0.032518 0.007365 -0.008419 -0.000538 0.017478 -0.020986 7C 4s 0.228226 -0.081095 0.048673 0.006670 -0.074018 0.043857 7C 5s -0.269960 0.215535 -0.129243 0.005012 0.020776 0.029473 7C 1pz 0.011915 0.001107 0.141674 -0.113926 0.021697 0.044885 7C 1px 0.016281 -0.026948 -0.421340 0.340019 -0.066724 -0.139050 7C 1py -0.009614 0.000580 -0.089069 0.071493 -0.013563 -0.029975 7C 2pz 0.051083 -0.099411 0.520508 -0.353440 0.058643 0.203716 7C 2px 0.117268 -0.184579 -2.087334 1.509297 -0.327112 -0.597251 7C 2py -0.323228 0.283335 -0.582323 0.454295 -0.101675 -0.123551 7C 3pz -0.237455 0.222127 -0.075418 0.024802 -0.023218 0.017391 7C 3px -0.001097 0.081534 -0.101574 -0.011154 -0.080221 -0.066464 7C 3py 0.031698 -0.029753 -0.089421 0.030193 -0.051417 -0.042212 7C 1dz2 -0.099714 0.091719 -0.228640 0.161132 -0.034767 -0.066648 7C 1dxz -0.056627 0.067569 0.390209 -0.268835 0.060136 0.124922 7C 1dyz 0.100492 -0.087560 -0.009414 0.041490 -0.004263 -0.013273 7C 1dx2y2 -0.079245 0.078377 -0.032755 0.076314 -0.003471 -0.015254 7C 1dxy -0.017902 0.030155 0.360001 -0.352984 0.056710 0.118620 7C 2dz2 -0.096014 0.038677 -0.213273 0.121025 -0.032630 -0.036683 7C 2dxz -0.056212 0.031663 0.190102 -0.101235 0.021217 0.055071 7C 2dyz 0.064883 -0.027295 -0.048650 0.053237 -0.024305 0.014868 7C 2dx2y2 0.007835 -0.025690 0.091761 -0.071693 0.013452 0.018860 7C 2dxy 0.002938 0.014618 0.245953 -0.167174 0.031624 0.056590 7C 1f0 -0.054951 0.045616 -0.182937 0.203178 -0.033402 -0.059416 7C 1f+1 -0.178355 0.172475 0.135848 -0.162201 0.027197 0.048936 7C 1f-1 0.018238 -0.015559 0.086891 -0.107223 0.015397 0.029399 7C 1f+2 -0.001267 -0.002085 0.236175 -0.218049 0.041042 0.074699 7C 1f-2 0.229858 -0.204892 0.022394 0.023968 -0.005205 0.001342 7C 1f+3 -0.265002 0.242988 0.148432 -0.035007 0.017233 0.046755 7C 1f-3 0.286068 -0.239046 0.194219 -0.119421 0.019874 0.046626 8C 1s 0.001104 -0.001482 0.001352 -0.002694 -0.007980 -0.001430 8C 2s 0.002478 -0.002320 0.002224 -0.004798 -0.013983 -0.002370 8C 3s -0.039399 -0.006597 -0.010810 0.052981 0.116939 0.000007 8C 4s 0.068278 0.241888 -0.133714 0.101216 0.506847 0.235053 8C 5s -0.529349 -0.060717 0.065355 -0.136939 -0.702240 -0.151621 8C 1pz -0.003349 0.010839 -0.007715 0.012695 0.039963 0.003775 8C 1px 0.001806 0.003193 0.008276 -0.019558 -0.053650 -0.014568 8C 1py -0.000195 -0.002580 0.006757 -0.012527 -0.038683 -0.014497 8C 2pz -0.115003 0.110283 -0.062527 0.226306 0.505580 0.133277 8C 2px -0.009445 -0.010657 0.105435 -0.205734 -0.568273 -0.127078 8C 2py 0.044609 0.174560 0.022937 -0.151680 -0.399315 0.024459 8C 3pz 0.117392 -0.049477 0.001308 0.006677 0.039938 0.056415 8C 3px -0.015968 -0.023370 -0.006977 0.033166 0.029988 0.044146 8C 3py -0.092631 -0.016695 -0.015501 -0.000838 -0.008330 0.055983 8C 1dz2 -0.007708 0.017720 0.000716 -0.002387 -0.006934 -0.003119 8C 1dxz -0.009160 0.033900 0.016015 -0.038909 -0.114734 -0.041032 8C 1dyz 0.009565 -0.012698 0.012079 -0.021713 -0.065306 -0.009823 8C 1dx2y2 -0.012583 0.032207 -0.006325 0.012515 0.031241 -0.002627 8C 1dxy -0.016745 0.033371 -0.019036 0.039783 0.110178 0.013951 8C 2dz2 0.004425 -0.029197 0.022679 -0.061079 -0.140217 -0.109786 8C 2dxz 0.004292 0.052410 0.012435 -0.047681 -0.143568 -0.013521 8C 2dyz -0.003204 -0.032579 0.019768 -0.015488 -0.057702 -0.034248 8C 2dx2y2 -0.023808 0.009013 -0.028210 0.086815 0.222651 -0.003200 8C 2dxy -0.039142 0.048332 -0.018586 0.061563 0.124405 0.080526 8C 1f0 0.027440 -0.042663 0.011400 -0.017989 -0.053066 0.047899 8C 1f+1 0.025176 -0.032934 0.004996 -0.019410 -0.035944 -0.089719 8C 1f-1 0.001940 0.009564 -0.007423 0.010119 0.031691 -0.011384 8C 1f+2 -0.004345 0.031495 -0.018635 0.031647 0.099291 0.004489 8C 1f-2 -0.009212 0.014192 -0.009932 0.017618 0.055031 0.033762 8C 1f+3 0.011079 -0.008907 -0.007767 0.028200 0.062097 0.103590 8C 1f-3 0.015995 -0.051273 -0.019718 0.045593 0.136068 0.047033 9C 1s 0.002913 -0.002351 0.003421 -0.002214 0.000435 0.001089 9C 2s 0.002140 -0.001776 0.005830 -0.004043 0.000993 0.001892 9C 3s 0.060047 -0.048994 -0.030696 0.039163 -0.017060 -0.003690 9C 4s -0.236364 0.195559 -0.198789 0.035952 0.023443 -0.137180 9C 5s 0.679449 -0.592291 0.405174 -0.021764 0.028758 0.044986 9C 1pz -0.027598 0.023047 -0.017948 0.011188 0.000073 -0.004861 9C 1px -0.003075 0.004651 0.020485 -0.018673 0.003281 0.006824 9C 1py 0.034175 -0.028995 -0.006444 0.005899 -0.002153 -0.006045 9C 2pz -0.252329 0.248541 -0.411659 0.362081 -0.086022 -0.045199 9C 2px -0.040916 0.100953 0.561890 -0.406078 0.076357 0.185771 9C 2py 0.283553 -0.308296 0.067539 -0.100930 -0.019825 0.011704 9C 3pz -0.016360 0.019846 -0.029921 -0.014271 -0.017192 -0.009852 9C 3px 0.038728 -0.046711 -0.030425 0.114585 0.006530 -0.026835 9C 3py -0.103634 0.096823 0.001974 -0.007124 -0.005862 0.023477 9C 1dz2 -0.032789 0.026033 -0.031537 0.020309 -0.003141 -0.008596 9C 1dxz -0.033116 0.037343 0.120750 -0.089205 0.019472 0.036850 9C 1dyz -0.005538 0.005400 0.008470 -0.000897 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0.013049 0.040284 0.055761 3C 2dx2y2 0.137478 0.120720 -0.166334 0.090721 0.120702 0.056608 3C 2dxy 0.037203 0.005583 -0.067465 -0.011094 0.171836 0.034500 3C 1f0 0.046452 0.087904 -0.076261 0.053169 0.050715 0.006527 3C 1f+1 -0.007322 -0.074005 0.024198 -0.053111 0.041125 0.004655 3C 1f-1 -0.027005 -0.032646 0.035895 -0.019162 0.026814 0.007857 3C 1f+2 -0.067425 -0.053454 0.080343 -0.026534 0.016563 0.021294 3C 1f-2 -0.020445 0.006209 0.017196 0.009372 -0.023506 0.002448 3C 1f+3 -0.012174 0.078625 -0.012388 0.054795 0.035197 0.005191 3C 1f-3 -0.081049 -0.026926 0.080955 -0.011649 -0.036340 -0.012827 4C 1s -0.000681 0.000057 -0.000670 -0.000890 -0.014634 0.064955 4C 2s -0.000519 -0.000205 -0.000201 -0.001087 -0.022931 0.101909 4C 3s 0.003893 -0.001846 -0.002216 0.004843 0.068433 -0.398844 4C 4s 0.009725 0.020722 0.050290 0.025124 0.393219 -1.375017 4C 5s 0.057232 -0.126786 0.061677 0.020208 -0.140603 -0.023819 4C 1pz 0.040345 -0.024201 0.080069 0.031504 0.035299 -0.146053 4C 1px 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3C 3pz -0.071508 0.034060 -0.078266 -0.017660 -0.032763 -0.007531 3C 3px -0.006814 -0.009131 -0.019108 0.052576 -0.017405 0.024717 3C 3py 0.064497 -0.018185 0.045212 0.033016 0.013101 -0.004260 3C 1dz2 -0.001976 -0.001659 -0.003711 0.008768 -0.000088 0.001042 3C 1dxz -0.000182 0.020699 -0.014820 0.012084 -0.004372 -0.010986 3C 1dyz 0.034348 -0.001356 -0.002650 -0.001041 0.018722 -0.006361 3C 1dx2y2 0.009514 0.008214 -0.009831 0.006171 0.003304 -0.006314 3C 1dxy -0.004919 0.005547 -0.002171 0.012416 -0.001646 -0.003784 3C 2dz2 0.020754 0.016188 0.025441 -0.014074 0.003797 -0.011476 3C 2dxz 0.092107 0.024976 -0.010185 -0.017068 0.029721 -0.028420 3C 2dyz 0.034613 -0.000170 -0.061062 0.053961 0.037270 -0.022999 3C 2dx2y2 -0.056011 0.027323 -0.009476 0.005807 -0.017398 -0.011669 3C 2dxy -0.088736 0.005741 -0.004560 0.057564 -0.032901 -0.021655 3C 1f0 -0.030911 0.034401 0.000937 0.014796 -0.014809 -0.018299 3C 1f+1 -0.033142 -0.026336 -0.006177 0.002452 -0.013095 0.022965 3C 1f-1 -0.017508 -0.007477 -0.006626 0.001831 -0.002794 0.003885 3C 1f+2 -0.003946 -0.000652 -0.009662 -0.003789 0.006258 -0.004908 3C 1f-2 0.030520 0.004496 -0.014465 0.012632 0.019365 -0.007071 3C 1f+3 -0.035648 0.044822 0.006776 -0.001095 -0.015156 -0.024714 3C 1f-3 0.027449 0.020144 -0.018352 0.010773 0.009112 -0.019409 4C 1s -0.038400 0.000915 0.017055 -0.016081 0.041871 0.004650 4C 2s -0.060546 0.001812 0.027984 -0.026673 0.063002 0.006999 4C 3s 0.185879 -0.010070 -0.137162 0.166858 0.030288 0.019587 4C 4s 1.014669 -0.033117 -0.292249 0.140125 -2.240926 -0.335963 4C 5s -0.119392 -0.021522 -0.138664 0.129858 -0.230494 -0.004303 4C 1pz 0.100614 -0.004294 -0.033852 0.044837 -0.084827 -0.006141 4C 1px 0.023643 0.001560 -0.043979 -0.021581 -0.042453 -0.008172 4C 1py 0.065594 -0.000037 -0.037042 0.017509 -0.064582 -0.006915 4C 2pz 0.592835 0.062447 -0.321750 0.419537 -0.907886 -0.041077 4C 2px 0.022582 -0.287544 -0.029136 -0.077930 -0.092345 -0.242835 4C 2py 0.348150 -0.103997 -0.292912 0.309638 -0.559716 -0.156174 4C 3pz -0.125419 0.012239 0.367526 -0.020108 0.373407 0.012477 4C 3px -0.039587 -0.027016 -0.061177 -0.089771 -0.008196 0.058294 4C 3py -0.083267 -0.023911 0.184845 -0.023803 0.230274 0.036577 4C 1dz2 -0.091218 -0.002212 0.073752 -0.045399 0.106980 0.007731 4C 1dxz -0.167193 0.009977 0.061738 -0.095243 0.179463 0.030777 4C 1dyz 0.027751 0.012860 -0.014197 0.026897 -0.043682 0.008889 4C 1dx2y2 0.249839 0.013353 -0.088710 0.089009 -0.283362 -0.002266 4C 1dxy 0.133322 -0.038636 -0.090940 0.019810 -0.160908 -0.066030 4C 2dz2 -0.059954 0.085019 -0.012123 -0.126192 0.084422 0.058358 4C 2dxz -0.116750 -0.113050 0.172950 -0.030122 0.248933 -0.053444 4C 2dyz 0.014499 0.007215 0.088083 -0.111424 -0.038205 0.010063 4C 2dx2y2 0.178924 -0.021609 -0.088347 0.153468 -0.333267 -0.035280 4C 2dxy 0.086877 -0.078954 0.020107 0.025770 -0.146003 -0.126359 4C 1f0 -0.072346 -0.053140 -0.002831 -0.022536 0.093381 -0.040744 4C 1f+1 -0.147394 0.049817 0.034451 0.004820 0.204428 0.061519 4C 1f-1 -0.037924 0.041268 0.016258 0.007756 0.056711 0.045432 4C 1f+2 0.132641 0.044035 -0.034841 0.041017 -0.193317 0.020243 4C 1f-2 0.003888 -0.035399 0.021935 -0.037723 0.011776 -0.022598 4C 1f+3 0.022927 -0.055250 -0.068496 0.039021 -0.036172 -0.053281 4C 1f-3 -0.111407 -0.005370 0.069531 -0.081005 0.161741 0.031096 5C 1s -0.053351 0.002691 -0.008976 0.013731 -0.014305 0.001676 5C 2s -0.082481 0.003855 -0.015401 0.022328 -0.019658 0.001816 5C 3s 0.145462 -0.020479 0.098733 -0.099827 -0.094724 0.060367 5C 4s 1.909041 0.012056 0.077746 -0.320061 1.091463 -0.348579 5C 5s -0.111141 -0.026154 0.173606 -0.088267 0.070529 0.020603 5C 1pz 0.088933 -0.003338 0.008233 -0.033326 0.018466 0.015134 5C 1px 0.072925 -0.003572 0.045263 0.015531 0.009877 -0.050709 5C 1py -0.118345 0.006058 -0.019163 0.035399 -0.025149 -0.006746 5C 2pz 0.600877 -0.149884 0.050887 -0.227293 0.188255 0.058031 5C 2px 0.350686 0.326590 0.067801 0.054240 0.206450 -0.175575 5C 2py -0.793136 0.077245 -0.206182 0.401429 -0.275532 0.006393 5C 3pz -0.112190 0.046511 -0.254606 -0.036881 -0.091273 0.030488 5C 3px -0.068360 0.047122 -0.034083 0.070734 -0.091299 0.035889 5C 3py 0.155048 -0.080829 0.313067 0.033335 0.146343 -0.055179 5C 1dz2 -0.193479 0.017028 -0.053729 0.060711 -0.057287 0.004113 5C 1dxz -0.221971 -0.008309 -0.052816 0.080944 -0.063387 0.028299 5C 1dyz -0.145029 0.015388 0.000191 0.044077 -0.042660 -0.011286 5C 1dx2y2 0.334778 -0.010879 0.057792 -0.043000 0.093240 -0.032019 5C 1dxy 0.093595 -0.041982 -0.018070 -0.058398 0.019870 0.059612 5C 2dz2 -0.148995 -0.062184 0.066172 0.044049 -0.081530 0.017670 5C 2dxz -0.186871 0.086763 -0.098939 0.045157 -0.069583 0.018732 5C 2dyz -0.137164 0.069862 -0.012391 -0.045390 -0.069641 0.024717 5C 2dx2y2 0.281580 0.098365 0.008422 -0.164845 0.151037 -0.040911 5C 2dxy 0.076604 -0.109446 0.089747 -0.074775 -0.024476 0.065406 5C 1f0 -0.072608 0.075678 0.024896 0.017202 -0.012391 -0.060045 5C 1f+1 -0.174060 -0.048035 0.015737 -0.030535 -0.067690 0.056475 5C 1f-1 0.000194 -0.017546 -0.000178 -0.012769 0.006340 0.015637 5C 1f+2 0.052430 -0.042591 -0.042214 0.027364 0.019204 0.035354 5C 1f-2 0.179198 -0.000043 0.028790 -0.036325 0.068560 -0.030728 5C 1f+3 -0.192672 0.058265 0.003077 0.048816 -0.082550 -0.020154 5C 1f-3 0.190532 0.015055 0.065433 -0.081390 0.085234 -0.036496 6C 1s -0.053813 -0.002590 0.012604 -0.010928 -0.014357 0.001544 6C 2s -0.083200 -0.003712 0.020287 -0.018610 -0.019746 0.003201 6C 3s 0.148801 0.019809 -0.083201 0.113668 -0.094577 -0.063762 6C 4s 1.916458 -0.013004 -0.320895 0.124543 1.093710 0.195325 6C 5s -0.106870 0.027539 -0.051848 0.189322 0.073303 -0.031637 6C 1pz -0.089298 -0.003053 0.032540 -0.013530 -0.017174 0.020547 6C 1px -0.073613 -0.004081 -0.022590 -0.041160 -0.013859 -0.047818 6C 1py 0.119180 0.006188 -0.032893 0.024553 0.024501 -0.013959 6C 2pz -0.611547 -0.142496 0.223588 -0.085655 -0.188963 0.097891 6C 2px -0.353983 0.329174 -0.063933 -0.055921 -0.211464 -0.138628 6C 2py 0.801939 0.075560 -0.368867 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0.095055 0.060154 0.079550 6C 1s 0.001057 -0.028566 -0.011386 -0.036719 -0.015025 0.003779 6C 2s 0.002521 -0.045838 -0.018180 -0.057803 -0.023117 0.004679 6C 3s -0.060715 0.065408 -0.082998 -0.148364 -0.071762 0.050277 6C 4s 0.196781 1.274790 1.045191 2.683340 1.124036 -0.342175 6C 5s -0.093345 0.127531 0.040257 0.112374 -0.015267 -0.029039 6C 1pz -0.019698 -0.052523 -0.030374 -0.076527 -0.036752 -0.001361 6C 1px 0.060469 -0.017513 -0.014388 -0.070787 -0.007346 0.019804 6C 1py 0.009506 0.068070 0.052966 0.101280 0.041739 -0.002207 6C 2pz 0.115884 -0.359306 0.144820 -0.288132 -0.237131 -0.016750 6C 2px -0.012613 -0.343970 0.149538 -0.210174 0.273495 -0.001090 6C 2py -0.027464 0.457554 0.108657 0.303683 0.183371 -0.122171 6C 3pz -0.081901 0.300567 -0.002613 0.686817 0.169802 0.127992 6C 3px 0.034472 0.141897 0.064349 0.248475 0.390912 -0.000356 6C 3py 0.083324 -0.380813 -0.206257 -0.884216 -0.263564 -0.112145 6C 1dz2 0.018132 -0.093474 -0.108170 -0.133094 -0.076618 0.079838 6C 1dxz 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1Cr 1dxy 0.025944 -0.005353 0.008117 0.002738 -0.010323 0.000626 1Cr 2dz2 0.019348 0.036704 -0.018906 -0.013822 0.020694 0.007682 1Cr 2dxz -0.053182 -0.021204 0.050898 0.003497 0.001848 0.050287 1Cr 2dyz -0.041843 0.000554 -0.021288 -0.036140 0.054304 -0.004761 1Cr 2dx2y2 0.010719 0.040610 -0.026266 -0.005305 -0.003878 -0.048832 1Cr 2dxy -0.095798 0.028320 -0.035040 -0.012362 0.031563 -0.021161 1Cr 3dz2 -0.027074 -0.063589 -0.003856 -0.143301 0.153605 0.023448 1Cr 3dxz 0.210265 0.146677 -0.092145 0.017615 -0.047480 -0.260945 1Cr 3dyz 0.254561 0.038530 0.129299 -0.340718 0.408912 -0.039681 1Cr 3dx2y2 -0.070301 -0.357762 0.167959 -0.022372 0.088982 0.259022 1Cr 3dxy 0.347612 -0.174195 0.133546 -0.033732 0.174161 0.102305 1Cr 4pz 0.569577 0.291866 0.690513 -0.105200 -0.131524 -0.339433 1Cr 4px 0.080892 0.128403 -0.012969 0.036905 0.112869 -0.822281 1Cr 4py 0.612420 -0.060811 -0.138930 -0.596997 -0.563378 -0.122683 1Cr 4dz2 -0.003208 0.039440 -0.058621 0.000401 -0.016788 -0.109416 1Cr 4dxz 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0.754373 0.974378 -0.184978 0.311679 2C 1pz 0.004676 0.000345 0.000045 0.012867 0.004687 0.007938 2C 1px -0.003650 -0.001419 0.000347 -0.002070 0.004050 0.003255 2C 1py -0.000715 0.003456 -0.001830 0.004903 0.010517 0.003768 2C 2pz 0.178153 -0.089575 0.061694 -0.010531 0.045176 -0.267791 2C 2px 0.016284 0.025371 0.087873 0.083086 -0.009071 -0.053316 2C 2py 0.134523 -0.168108 0.044263 -0.226847 -0.028874 -0.058914 2C 3pz 0.117822 -0.014879 0.153795 0.093924 -0.035029 0.068116 2C 3px -0.076148 -0.023581 -0.076230 0.016900 0.001039 0.086176 2C 3py 0.027116 0.002798 0.066574 0.088023 0.029146 0.063625 2C 1dz2 0.000809 -0.010762 0.002201 -0.005588 0.003908 0.003483 2C 1dxz 0.022610 -0.008843 0.007663 -0.004057 -0.011945 0.001723 2C 1dyz 0.014097 -0.007166 0.005460 0.006996 0.009563 0.001982 2C 1dx2y2 -0.005747 -0.015396 -0.002241 -0.031784 -0.017064 0.013348 2C 1dxy 0.011862 0.004522 0.007652 0.011838 0.000658 -0.004192 2C 2dz2 0.053741 0.003619 0.013941 -0.003873 0.044835 -0.058937 2C 2dxz 0.007641 0.013925 0.014164 0.007238 -0.028606 -0.040728 2C 2dyz 0.060964 -0.066758 0.014507 -0.092366 -0.004049 -0.036706 2C 2dx2y2 -0.003585 0.011814 -0.000700 -0.025563 0.002460 0.044776 2C 2dxy -0.025275 0.009108 0.012324 0.049385 -0.024331 -0.012672 2C 1f0 -0.007688 0.006242 -0.002812 -0.025198 0.009962 0.007115 2C 1f+1 0.035563 -0.027337 0.007839 -0.002955 -0.006207 0.005060 2C 1f-1 0.005019 -0.012530 -0.006836 -0.011021 0.010983 -0.002489 2C 1f+2 -0.013635 -0.002158 -0.002137 0.011286 -0.012365 0.001740 2C 1f-2 0.017413 0.008817 0.013133 0.016568 -0.011317 -0.013388 2C 1f+3 -0.000311 -0.003711 0.011404 -0.009534 -0.028089 -0.001692 2C 1f-3 -0.000769 0.011031 0.007214 0.011632 0.000263 0.005055 3C 1s 0.000142 0.000603 0.001170 0.000586 0.000752 0.000288 3C 2s 0.000077 0.000428 0.000751 0.003243 0.000980 -0.000948 3C 3s 0.055236 0.060363 0.064886 -0.048039 0.027631 0.065164 3C 4s -0.274856 -0.393912 -0.434266 0.140600 -0.030156 -0.455855 3C 5s -0.328701 -0.119046 0.468007 -0.853044 0.406941 0.286530 3C 1pz -0.004529 -0.001818 0.007216 -0.004276 0.000328 0.009918 3C 1px -0.001090 0.001324 -0.000721 -0.001745 -0.009263 0.003788 3C 1py -0.004795 -0.005748 -0.004931 0.012774 0.006206 -0.005108 3C 2pz -0.170058 -0.159776 -0.149210 0.018415 -0.059888 -0.240692 3C 2px -0.087217 -0.091223 -0.047142 -0.008712 -0.022746 -0.156778 3C 2py 0.095409 0.264889 0.190715 -0.192733 -0.051650 0.225984 3C 3pz -0.070371 -0.026296 0.000834 -0.038181 0.044501 0.027054 3C 3px -0.026964 -0.008659 -0.073096 -0.070843 -0.027323 0.106107 3C 3py 0.069211 0.005350 -0.034254 0.082618 -0.014315 -0.008110 3C 1dz2 0.005798 -0.004625 0.000859 0.009784 0.005801 0.006477 3C 1dxz 0.012577 -0.011600 0.005390 0.004763 0.016789 0.001099 3C 1dyz 0.004754 0.009370 0.011153 0.002547 0.013385 0.003310 3C 1dx2y2 0.016435 0.000939 0.006861 0.013392 0.013209 0.005734 3C 1dxy 0.025533 0.007589 -0.005078 0.020114 0.002232 0.011197 3C 2dz2 0.004491 0.022732 -0.015204 -0.020352 -0.041076 -0.026866 3C 2dxz 0.009850 -0.012129 -0.021445 0.029191 0.030307 -0.055464 3C 2dyz 0.041226 0.063919 0.070449 -0.045782 0.035974 0.083975 3C 2dx2y2 0.048107 0.068767 0.038065 -0.061516 0.002303 0.033116 3C 2dxy 0.043800 0.055510 0.025636 0.007265 -0.026040 0.051691 3C 1f0 0.045439 0.020497 0.002433 0.005699 -0.008862 0.004475 3C 1f+1 -0.038067 -0.025481 -0.008495 0.006766 0.000351 0.006856 3C 1f-1 -0.016836 -0.010114 0.005911 -0.008060 0.010813 0.005725 3C 1f+2 -0.014550 0.005041 0.018831 -0.025973 0.017503 -0.001477 3C 1f-2 0.024243 0.015199 0.020462 -0.000257 0.016204 0.010815 3C 1f+3 0.036420 0.013976 0.004219 -0.012254 0.004497 -0.012442 3C 1f-3 0.021686 -0.000095 0.016510 0.001093 0.034787 -0.005203 4C 1s 0.015480 -0.001414 0.010800 0.016659 0.010778 0.018018 4C 2s 0.023887 -0.002166 0.018129 0.025865 0.016904 0.030186 4C 3s 0.071769 0.018257 0.006271 -0.007267 -0.018112 -0.020234 4C 4s -1.136059 -0.128432 -0.671417 -0.794416 -0.480204 -1.088949 4C 5s 0.095528 -0.076586 -0.205474 -0.486534 0.025847 -0.181453 4C 1pz -0.056485 0.026861 -0.030200 -0.039468 -0.029269 -0.023172 4C 1px 0.018479 -0.036529 -0.018321 -0.002676 0.003378 -0.041167 4C 1py -0.023491 -0.000082 -0.026148 -0.023121 -0.011736 -0.028854 4C 2pz -0.196828 -0.227065 -0.091498 -0.419382 -0.149329 -0.544362 4C 2px 0.159634 -0.090294 -0.196144 -0.142622 -0.102107 -0.247779 4C 2py -0.043639 -0.059378 -0.133245 -0.188964 -0.075593 -0.419524 4C 3pz 0.310951 -0.112264 0.445744 0.435584 -0.014004 0.217870 4C 3px 0.345095 0.044367 0.026969 -0.190915 0.342848 0.040586 4C 3py 0.323050 -0.074971 0.260773 0.055603 0.066289 0.156690 4C 1dz2 0.046460 -0.003113 0.048772 0.020827 0.023657 0.060217 4C 1dxz 0.066397 -0.061824 0.026445 0.079653 0.022605 0.063061 4C 1dyz -0.009089 -0.016914 -0.016318 0.011031 0.007299 -0.020527 4C 1dx2y2 -0.113727 -0.029904 -0.088430 -0.145068 -0.082870 -0.114606 4C 1dxy -0.078378 0.028473 -0.043194 -0.053849 -0.059686 -0.104819 4C 2dz2 -0.062624 0.107631 -0.028733 0.104692 0.133622 0.107751 4C 2dxz 0.044237 0.073023 0.044276 0.199744 -0.037115 0.101371 4C 2dyz -0.128479 0.017646 -0.076084 -0.018835 -0.025793 0.118904 4C 2dx2y2 -0.052585 -0.061987 -0.056814 -0.102558 -0.046986 -0.219372 4C 2dxy -0.053428 0.072160 0.014538 -0.033800 -0.127448 -0.117214 4C 1f0 0.061482 0.055990 0.038306 0.080567 0.034715 0.000191 4C 1f+1 0.055213 0.004199 0.021102 0.126663 0.092395 0.079674 4C 1f-1 0.066833 -0.055453 0.004271 0.017220 0.040304 0.031424 4C 1f+2 -0.068185 -0.017905 -0.051079 -0.087220 -0.019231 -0.051789 4C 1f-2 -0.068744 -0.002960 0.012348 -0.041805 -0.042522 0.001648 4C 1f+3 -0.041277 0.113499 0.008012 0.048386 0.046574 -0.035236 4C 1f-3 0.073220 -0.031390 0.047016 -0.008066 0.019717 0.088348 5C 1s -0.010274 -0.002475 -0.001176 -0.017091 -0.011880 0.011923 5C 2s -0.016328 -0.003850 -0.002237 -0.026436 -0.018481 0.019853 5C 3s -0.061643 -0.020713 -0.047284 -0.004639 -0.000557 -0.041790 5C 4s 0.881623 0.132542 0.310988 0.853254 0.635026 -0.601033 5C 5s -0.006150 -0.092832 -0.371999 0.470291 -0.076143 -0.207016 5C 1pz 0.029174 0.019399 0.017574 0.024807 0.021633 -0.003653 5C 1px 0.005332 0.005676 -0.007229 0.022724 0.004382 -0.019216 5C 1py -0.033559 -0.022201 -0.018917 -0.031228 -0.023132 0.007545 5C 2pz 0.045080 -0.210274 -0.064762 0.323949 0.159239 -0.325491 5C 2px 0.084730 -0.235735 -0.284500 0.260950 0.110338 -0.378602 5C 2py -0.038361 0.183369 0.148582 -0.323809 -0.123477 0.468313 5C 3pz -0.251882 -0.079681 -0.028786 -0.345929 0.063671 0.062068 5C 3px -0.211722 -0.071106 -0.098013 0.144908 -0.259626 0.003451 5C 3py 0.346226 0.152125 0.081518 0.264349 -0.101908 -0.100749 5C 1dz2 -0.001958 0.000213 0.014869 -0.042358 -0.031781 0.052182 5C 1dxz -0.097338 -0.070679 -0.030840 -0.069387 -0.031844 0.056194 5C 1dyz -0.027559 0.006223 -0.014387 -0.052073 -0.028775 0.033067 5C 1dx2y2 0.081340 0.010688 0.000160 0.135260 0.099165 -0.081190 5C 1dxy -0.031402 -0.021879 0.006556 0.055410 0.007348 0.004927 5C 2dz2 -0.013349 0.094804 0.008536 -0.120313 -0.132951 0.028624 5C 2dxz -0.038665 0.031264 0.042329 -0.180863 -0.045046 0.124888 5C 2dyz -0.097617 -0.127054 -0.072648 -0.046537 0.022927 -0.111344 5C 2dx2y2 0.031693 -0.078189 -0.047726 0.092272 0.127276 -0.260869 5C 2dxy -0.107946 -0.112524 -0.115612 0.098873 -0.052533 -0.072035 5C 1f0 0.075874 0.076047 0.024419 -0.067528 -0.010292 -0.016795 5C 1f+1 -0.150498 -0.009192 -0.031070 -0.119425 -0.108100 0.041498 5C 1f-1 -0.030040 -0.004334 -0.006300 -0.002168 0.004827 0.015126 5C 1f+2 0.006344 -0.030308 0.005803 0.076191 0.042034 0.023044 5C 1f-2 0.056906 0.045299 0.015525 0.071658 0.027299 -0.033092 5C 1f+3 0.066894 0.045629 0.017831 -0.064365 -0.062135 0.038870 5C 1f-3 0.074094 0.080720 0.008219 0.006826 0.000667 -0.067933 6C 1s -0.013028 0.002037 -0.002000 0.017074 0.011639 0.010457 6C 2s -0.020218 0.003105 -0.003476 0.026426 0.018060 0.017518 6C 3s -0.085498 0.013178 -0.054653 0.002372 0.003273 -0.048474 6C 4s 1.110723 -0.070157 0.372894 -0.839959 -0.632648 -0.486066 6C 5s 0.007100 0.037671 -0.375731 -0.469993 0.066833 -0.194562 6C 1pz -0.032336 0.016050 -0.021117 0.025256 0.021560 0.002592 6C 1px -0.013082 0.006861 0.005536 0.021903 0.002810 0.011265 6C 1py 0.038423 -0.018590 0.023063 -0.031573 -0.022691 -0.005155 6C 2pz -0.058740 -0.204096 0.093578 0.323003 0.158390 0.335370 6C 2px -0.081838 -0.187721 0.311254 0.258205 0.108635 0.317261 6C 2py 0.093195 0.163828 -0.167480 -0.321054 -0.122070 -0.460666 6C 3pz 0.235722 -0.073966 0.039830 -0.350319 0.062897 -0.067523 6C 3px 0.239460 -0.049113 0.110838 0.147398 -0.255854 0.006742 6C 3py -0.339915 0.136306 -0.105568 0.269269 -0.101940 0.092588 6C 1dz2 -0.032275 0.000414 0.011378 0.041819 0.030562 0.043218 6C 1dxz -0.093189 0.065536 -0.042422 0.069370 0.031572 0.050423 6C 1dyz -0.034324 -0.008971 -0.014541 0.052490 0.028842 0.032775 6C 1dx2y2 0.098440 -0.008513 0.005074 -0.134385 -0.097091 -0.067342 6C 1dxy -0.009781 0.023588 0.004992 -0.057204 -0.008403 -0.001469 6C 2dz2 -0.040055 -0.092630 0.018725 0.120111 0.132510 0.023434 6C 2dxz -0.023015 -0.025831 0.047482 0.179790 0.043771 0.126079 6C 2dyz -0.134795 0.112653 -0.095817 0.045543 -0.021879 -0.114463 6C 2dx2y2 0.049637 0.070174 -0.052998 -0.090800 -0.125781 -0.231194 6C 2dxy -0.079603 0.097272 -0.131557 -0.098814 0.053691 -0.088598 6C 1f0 -0.049977 0.073507 -0.034252 -0.068639 -0.010906 0.007595 6C 1f+1 0.123912 -0.005092 0.031408 -0.118149 -0.107331 -0.035387 6C 1f-1 0.014501 -0.004590 0.005840 -0.002357 0.004482 -0.015342 6C 1f+2 -0.010385 -0.032784 -0.001193 0.076520 0.041932 -0.018032 6C 1f-2 -0.067721 0.043333 -0.024141 0.071970 0.027388 0.029738 6C 1f+3 -0.018117 0.044734 -0.019464 -0.064839 -0.061454 -0.030644 6C 1f-3 -0.091060 0.076990 -0.023438 0.005276 -0.000219 0.054887 7C 1s 0.013556 0.002874 0.010059 -0.016836 -0.010559 0.015672 7C 2s 0.021244 0.004618 0.016995 -0.026166 -0.016522 0.026436 7C 3s 0.050103 -0.018188 0.005468 0.009237 0.015422 -0.022560 7C 4s -0.962406 0.041183 -0.647613 0.795357 0.479574 -0.949678 7C 5s 0.090674 0.046268 -0.208880 0.489604 -0.017932 -0.149990 7C 1pz 0.053091 0.030549 0.025019 -0.040295 -0.029076 0.020283 7C 1px -0.023065 -0.033013 0.022815 -0.001973 0.005119 0.030794 7C 1py 0.019757 0.003686 0.025135 -0.023313 -0.010926 0.023393 7C 2pz 0.198671 -0.214570 0.119209 -0.422570 -0.149475 0.514586 7C 2px -0.176779 -0.057928 0.204461 -0.143444 -0.097561 0.189665 7C 2py 0.005112 -0.039578 0.133562 -0.190200 -0.073433 0.376104 7C 3pz -0.336794 -0.179002 -0.422447 0.443969 -0.013893 -0.209865 7C 3px -0.324912 0.043730 -0.033761 -0.195846 0.338455 -0.035845 7C 3py -0.311666 -0.111498 -0.243324 0.058322 0.064365 -0.143106 7C 1dz2 0.024997 0.009235 0.045349 -0.020513 -0.022086 0.049049 7C 1dxz 0.068096 0.065424 0.015399 -0.081456 -0.023681 0.058790 7C 1dyz 0.007242 0.015160 -0.017351 -0.010869 -0.007514 -0.019454 7C 1dx2y2 -0.090420 0.018374 -0.088360 0.146509 0.081642 -0.099820 7C 1dxy -0.088819 -0.035044 -0.037796 0.053056 0.057722 -0.087119 7C 2dz2 -0.064693 -0.109928 -0.012231 -0.105645 -0.132148 0.096767 7C 2dxz 0.054501 -0.066524 0.053519 -0.200089 0.037468 0.097832 7C 2dyz -0.096450 -0.027316 -0.069967 0.017902 0.026526 0.113612 7C 2dx2y2 -0.012291 0.054970 -0.058967 0.103237 0.045739 -0.193850 7C 2dxy -0.064435 -0.070456 0.026716 0.034103 0.127691 -0.090958 7C 1f0 -0.037424 0.052064 -0.044533 0.080648 0.034149 -0.001431 7C 1f+1 -0.074710 -0.001221 -0.021555 0.127316 0.092294 -0.067595 7C 1f-1 -0.075208 -0.056086 0.004210 0.016519 0.039599 -0.022792 7C 1f+2 0.042132 -0.011996 0.049980 -0.088315 -0.019260 0.046354 7C 1f-2 0.100088 -0.004427 -0.009213 -0.040443 -0.042084 -0.001926 7C 1f+3 0.053004 0.112247 -0.025227 0.048982 0.046081 0.030685 7C 1f-3 -0.035110 -0.035853 -0.037370 -0.008307 0.018497 -0.072790 8C 1s 0.000631 -0.000417 0.001306 -0.000597 -0.000742 0.000464 8C 2s 0.000911 -0.000300 0.000901 -0.003280 -0.000973 -0.000696 8C 3s 0.057254 -0.049824 0.074536 0.049100 -0.027231 0.070470 8C 4s -0.325036 0.325828 -0.499834 -0.141485 0.030911 -0.491807 8C 5s -0.356115 0.183035 0.445184 0.863265 -0.394015 0.325094 8C 1pz 0.004733 -0.002803 -0.006886 -0.004180 0.000407 -0.009842 8C 1px 0.001456 0.001101 0.000630 -0.001835 -0.009191 -0.003406 8C 1py 0.004211 -0.005166 0.005836 0.012856 0.006103 0.005764 8C 2pz 0.151159 -0.136386 0.171573 0.018852 -0.060798 0.238106 8C 2px 0.102482 -0.082961 0.062661 -0.007763 -0.022693 0.158430 8C 2py -0.142282 0.232899 -0.235085 -0.193239 -0.050152 -0.241727 8C 3pz 0.075640 -0.024503 0.004226 -0.039449 0.042817 -0.023047 8C 3px 0.022060 0.000525 0.075146 -0.070416 -0.025697 -0.096591 8C 3py -0.065926 0.008545 0.033101 0.083200 -0.013499 0.011782 8C 1dz2 0.003990 0.004812 -0.000086 -0.009757 -0.005779 0.005658 8C 1dxz 0.004408 0.011499 0.002979 -0.004693 -0.016666 0.000267 8C 1dyz 0.009801 -0.007742 0.013227 -0.002637 -0.013322 0.005437 8C 1dx2y2 0.013259 -0.000259 0.006741 -0.013414 -0.013231 0.004789 8C 1dxy 0.021835 -0.007925 -0.004310 -0.019938 -0.002275 0.009541 8C 2dz2 0.009114 -0.025100 -0.011027 0.020906 0.041167 -0.023543 8C 2dxz -0.002467 0.007867 -0.023873 -0.029087 -0.030141 -0.053613 8C 2dyz 0.060137 -0.052725 0.081897 0.046153 -0.036152 0.088124 8C 2dx2y2 0.043451 -0.062492 0.048376 0.061885 -0.002585 0.037310 8C 2dxy 0.026401 -0.051085 0.032527 -0.006951 0.025772 0.050465 8C 1f0 -0.031490 0.020543 -0.004476 0.005391 -0.008726 -0.003880 8C 1f+1 0.034195 -0.024343 0.012185 0.007176 0.000462 -0.004802 8C 1f-1 0.012922 -0.010827 -0.004665 -0.007900 0.010657 -0.005803 8C 1f+2 0.008560 0.002485 -0.020260 -0.026058 0.017115 -0.002181 8C 1f-2 -0.025183 0.011645 -0.022924 -0.000666 0.015875 -0.013313 8C 1f+3 -0.021883 0.014247 -0.005325 -0.012739 0.004246 0.010900 8C 1f-3 -0.016448 -0.001743 -0.016159 0.000837 0.034448 0.003577 9C 1s -0.001076 -0.000916 -0.000242 0.000492 -0.000049 0.000251 9C 2s -0.001637 -0.001202 -0.001057 0.003237 -0.000229 -0.000919 9C 3s -0.037936 -0.027765 0.001349 -0.061023 0.024834 0.043619 9C 4s 0.251670 0.238485 0.070127 0.161112 0.059339 -0.326018 9C 5s 0.302204 0.253598 0.722792 -0.992298 0.171736 0.325314 9C 1pz -0.005707 0.000285 -0.000132 0.012900 0.004571 -0.007238 9C 1px 0.003295 -0.001697 -0.000115 -0.001974 0.004057 -0.002883 9C 1py 0.002918 0.003809 0.001421 0.005046 0.010438 -0.003194 9C 2pz -0.179489 -0.097117 -0.048267 -0.012210 0.046855 0.253485 9C 2px -0.023514 0.011512 -0.090678 0.082711 -0.009642 0.050906 9C 2py -0.074334 -0.170581 -0.012449 -0.228521 -0.028560 0.066887 9C 3pz -0.114376 -0.036824 -0.148474 0.096515 -0.033167 -0.064818 9C 3px 0.073817 -0.013356 0.080068 0.017849 0.000946 -0.077496 9C 3py -0.037520 -0.007320 -0.066327 0.088498 0.028375 -0.062257 9C 1dz2 -0.003785 0.011036 -0.000005 0.005411 -0.003960 0.002002 9C 1dxz 0.018081 0.009088 0.005879 0.004226 0.011950 0.001539 9C 1dyz 0.011500 0.007879 0.003971 -0.007056 -0.009559 0.000660 9C 1dx2y2 -0.015184 0.014441 -0.005462 0.031675 0.017014 0.011180 9C 1dxy 0.013522 -0.003456 0.008389 -0.011694 -0.000555 -0.003953 9C 2dz2 0.048955 -0.001964 0.014329 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0.002281 0.005982 2C 1f+1 -0.011553 -0.011946 0.003192 -0.012190 -0.002286 0.001077 2C 1f-1 -0.006640 0.001244 -0.001917 -0.010662 -0.016780 -0.021163 2C 1f+2 0.014880 -0.021125 -0.001122 0.009377 0.002365 0.018085 2C 1f-2 0.009852 -0.006387 0.005836 0.007744 0.014405 -0.009876 2C 1f+3 -0.004287 -0.003135 0.014262 -0.000792 0.022318 0.008456 2C 1f-3 0.003328 -0.002653 0.002336 0.004941 0.007409 -0.001254 3C 1s 0.001242 0.000223 -0.000127 0.000683 0.000314 -0.002709 3C 2s 0.002021 -0.000029 -0.000813 -0.000039 -0.000184 0.001706 3C 3s 0.047593 0.008532 -0.007155 0.054187 0.036733 -0.425880 3C 4s -0.340291 0.040938 0.089488 -0.360096 -0.194254 2.450509 3C 5s 0.046008 0.451247 0.397834 0.546953 0.681684 -0.698828 3C 1pz -0.001057 0.000768 0.002320 0.001789 0.007287 -0.035166 3C 1px -0.001451 -0.003381 -0.000500 -0.001500 -0.004221 -0.018349 3C 1py -0.005210 0.001195 0.001286 -0.010825 -0.003420 0.043976 3C 2pz -0.017641 0.053261 0.010767 -0.049528 -0.032883 1.060015 3C 2px -0.046229 -0.010078 0.031449 -0.088242 -0.064050 0.687585 3C 2py 0.170183 -0.051084 -0.069287 0.191184 0.007136 -1.282152 3C 3pz -0.049300 0.079380 0.040894 0.015688 0.059589 0.016998 3C 3px -0.074659 -0.046611 0.042795 -0.017772 -0.059883 0.056088 3C 3py 0.004365 -0.038474 -0.048416 -0.083579 -0.065027 -0.061481 3C 1dz2 -0.006454 -0.001657 0.004030 -0.007053 0.003850 -0.005340 3C 1dxz -0.012765 0.003630 0.010704 -0.005386 0.017829 0.015366 3C 1dyz 0.018124 0.003638 -0.007528 0.010515 0.004287 -0.049768 3C 1dx2y2 -0.005718 -0.003097 -0.000130 -0.006394 0.003959 -0.031381 3C 1dxy -0.006544 -0.010154 -0.002519 -0.011881 -0.007005 -0.034410 3C 2dz2 0.027812 0.002242 -0.016346 0.024536 -0.005247 0.021577 3C 2dxz -0.003552 0.004647 0.016282 -0.009377 0.002951 0.173467 3C 2dyz 0.042939 0.005221 -0.011863 0.060826 0.030845 -0.506897 3C 2dx2y2 0.035855 -0.023423 -0.006079 0.030911 -0.010967 -0.210584 3C 2dxy 0.003638 -0.025902 -0.008832 0.016764 0.000343 -0.245715 3C 1f0 -0.002202 -0.021233 -0.001177 -0.001372 0.001984 -0.038198 3C 1f+1 -0.012117 0.007815 -0.001722 -0.011110 -0.006544 0.008549 3C 1f-1 -0.000726 0.013040 0.002326 0.004921 0.008268 -0.024508 3C 1f+2 0.019824 0.020810 0.006015 0.019447 0.021769 -0.043310 3C 1f-2 0.016745 0.001448 0.001894 0.013602 0.013635 -0.066236 3C 1f+3 0.001613 -0.004986 0.012043 0.006705 0.018563 0.035084 3C 1f-3 0.000429 0.010604 0.016349 0.005626 0.027753 -0.010529 4C 1s -0.017686 -0.001154 0.007856 0.004120 0.003606 -0.002821 4C 2s -0.027848 -0.001895 0.012118 0.007061 0.005646 -0.003906 4C 3s -0.043191 -0.004301 0.035964 -0.044065 0.000094 -0.209689 4C 4s 1.139476 0.072711 -0.579723 -0.059651 -0.194634 1.257431 4C 5s 0.226226 0.201783 -0.119902 -0.276649 -0.089447 0.026051 4C 1pz 0.036542 0.030011 -0.040197 -0.010565 -0.026254 0.035247 4C 1px 0.041008 -0.078833 0.052255 0.030919 0.061282 0.006037 4C 1py 0.033398 -0.013795 0.000939 -0.000905 0.011526 0.010191 4C 2pz 0.247717 0.092307 -0.207317 -0.237980 -0.271145 -0.155630 4C 2px 0.213197 -0.163810 0.213699 0.186420 0.283244 0.019929 4C 2py 0.247568 -0.034752 -0.019271 -0.147630 0.012857 -0.155502 4C 3pz -0.093537 -0.263828 0.154140 0.198495 -0.043726 0.050774 4C 3px -0.016188 0.032937 -0.027964 0.051452 0.003449 0.000415 4C 3py -0.130955 -0.125302 0.115078 0.038812 0.010088 0.103536 4C 1dz2 -0.071376 0.041918 0.000586 0.003706 -0.015399 0.006973 4C 1dxz -0.064406 -0.084946 0.086990 0.041990 0.064456 -0.014715 4C 1dyz 0.011216 -0.012574 -0.008596 -0.010699 -0.008183 -0.007800 4C 1dx2y2 0.118598 0.001644 -0.063430 -0.032073 -0.039273 0.050232 4C 1dxy 0.100791 -0.025094 0.012793 0.017569 0.042212 0.019452 4C 2dz2 -0.033696 0.030952 -0.031599 0.117112 -0.032369 0.109642 4C 2dxz -0.049098 -0.006014 0.054583 0.125112 0.053838 0.033152 4C 2dyz -0.011932 -0.004279 -0.011843 0.002254 0.035540 0.234957 4C 2dx2y2 0.211215 -0.028524 -0.116285 0.000174 -0.094537 -0.002375 4C 2dxy 0.157218 0.027711 -0.008711 0.060954 0.044193 0.098258 4C 1f0 -0.003690 0.010127 0.021411 0.068784 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0.077188 35O 2dxz -0.146646 -0.236447 0.161628 0.217029 -0.033459 -0.247332 35O 2dyz 0.302270 0.152935 -0.215532 -0.152557 -0.300173 -0.019582 35O 2dx2y2 0.227741 0.116278 -0.141161 -0.108371 -0.211698 -0.236502 35O 2dxy 0.158249 0.057759 -0.078345 -0.104184 0.127835 0.326750 35O 1f0 -0.007388 0.010278 -0.020576 -0.025611 -0.031433 0.065538 35O 1f+1 -0.018977 0.003136 0.003977 -0.011952 0.051725 -0.015811 35O 1f-1 -0.038695 -0.052772 0.012937 0.031024 -0.012106 -0.063120 35O 1f+2 -0.019093 -0.025276 0.041407 0.037389 0.012986 -0.102939 35O 1f-2 0.037286 0.002348 -0.002844 0.011742 0.032343 -0.060358 35O 1f+3 -0.050655 -0.005721 0.040411 -0.023581 0.207820 0.162418 35O 1f-3 -0.072927 -0.034286 0.028113 0.007125 0.003973 -0.062872 696 697 698 699 700 701 6.81630 6.82706 6.83261 6.85060 6.85759 6.88341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000069 -0.000055 0.001674 0.000918 0.000215 -0.003507 0Cr 2s 0.000679 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0.143825 0Cr 4py 0.376245 0.739779 -0.190692 -0.024607 0.009020 0.059652 0Cr 4dz2 0.027688 -0.019808 0.050283 -0.028209 -0.029632 0.078444 0Cr 4dxz -0.007151 0.008060 -0.142270 -0.028185 0.001969 -0.003379 0Cr 4dyz 0.027002 -0.046089 -0.058509 0.030665 -0.071181 0.208800 0Cr 4dx2y2 -0.021167 -0.002043 -0.035348 -0.095013 0.000431 0.005817 0Cr 4dxy -0.074265 -0.003955 0.028469 -0.023648 -0.026708 0.064090 0Cr 1f0 0.002795 0.032161 0.001011 -0.007955 -0.001902 0.004472 0Cr 1f+1 0.001878 0.002791 0.013059 0.006262 0.004374 -0.005266 0Cr 1f-1 0.007213 0.066181 0.007264 0.001144 -0.001736 0.006080 0Cr 1f+2 -0.003031 0.004268 -0.015606 0.005204 -0.002139 0.007904 0Cr 1f-2 0.006191 0.036274 -0.009939 -0.002859 0.010549 -0.016561 0Cr 1f+3 -0.005320 -0.010631 0.012946 -0.004966 -0.001245 0.001198 0Cr 1f-3 0.009236 0.008637 -0.001380 -0.002677 -0.005256 0.011993 1Cr 1s -0.000076 -0.000058 -0.001705 0.000899 -0.000227 0.003554 1Cr 2s -0.000733 -0.000714 -0.006548 0.003120 -0.000849 0.019602 1Cr 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0.000958 0.000807 -0.013705 0.036990 1Cr 1dx2y2 0.000376 -0.000009 -0.005181 0.002953 -0.001352 0.016790 1Cr 1dxy -0.004113 -0.009987 -0.000100 0.000823 -0.005138 0.020312 1Cr 2dz2 -0.008033 0.002905 -0.023962 -0.040008 0.003504 -0.006949 1Cr 2dxz 0.003791 0.006046 0.014688 -0.023372 -0.002217 0.018734 1Cr 2dyz -0.010505 0.015460 -0.000205 0.012351 0.015868 -0.052931 1Cr 2dx2y2 -0.003737 -0.004481 0.030338 -0.025617 -0.000590 -0.026308 1Cr 2dxy 0.019216 0.040065 0.003589 -0.002885 0.006100 -0.030945 1Cr 3dz2 0.016009 0.085695 0.138760 0.191942 0.130271 -0.166442 1Cr 3dxz -0.019271 -0.080062 0.025502 0.129243 -0.021473 0.152475 1Cr 3dyz 0.026937 0.192125 -0.017673 -0.108150 0.331029 -0.634218 1Cr 3dx2y2 0.026372 0.093778 -0.232096 0.066218 0.048702 -0.260478 1Cr 3dxy -0.045995 -0.131677 -0.072334 -0.021185 0.124727 -0.326114 1Cr 4pz 0.098394 -0.224658 0.689115 -0.001787 0.007383 -0.020179 1Cr 4px -0.053786 0.107221 -0.030371 0.040097 -0.026022 0.143201 1Cr 4py 0.345715 -0.763595 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6C 3s 0.126789 0.161321 -0.218043 -0.001634 0.020489 0.038962 6C 4s -0.755124 -0.751868 0.997351 0.093891 -0.070641 -0.206161 6C 5s 0.273714 0.141619 -0.447627 -0.015202 0.059031 0.054603 6C 1pz -0.006599 0.019826 -0.004768 -0.005273 0.006943 -0.004375 6C 1px 0.002421 -0.036550 -0.006640 -0.010362 -0.025008 0.034197 6C 1py -0.014337 -0.015236 -0.007635 -0.006300 -0.004321 -0.001239 6C 2pz -0.350326 -0.134296 -0.330268 -0.394685 0.017108 -0.140019 6C 2px 0.001817 0.143278 -0.073596 -0.083210 -0.183692 0.393144 6C 2py -0.384381 0.181444 -0.298864 -0.288149 -0.005578 0.103008 6C 3pz 0.238403 0.292311 -0.398415 0.089770 0.084838 -0.068495 6C 3px 0.087171 -0.012694 -0.236759 0.007630 -0.094130 0.272207 6C 3py -0.318605 -0.326488 0.531993 0.148967 -0.024990 0.024774 6C 1dz2 0.075048 -0.075000 0.055694 0.063157 -0.068725 -0.052271 6C 1dxz 0.049831 0.104685 0.033613 0.044720 0.103725 0.075914 6C 1dyz -0.004040 0.031877 -0.021339 -0.021964 -0.016574 0.034302 6C 1dx2y2 0.031284 0.031281 0.043728 0.048406 -0.006782 0.037319 6C 1dxy 0.014499 0.012400 0.009075 0.017578 0.118460 -0.035183 6C 2dz2 0.244018 0.043094 0.126326 0.151744 -0.245670 0.103906 6C 2dxz 0.066894 -0.074333 0.132359 0.092479 0.345727 -0.100545 6C 2dyz 0.028507 -0.016592 -0.223157 -0.064423 0.039870 -0.112674 6C 2dx2y2 0.111901 -0.199549 0.101601 0.087509 0.088073 -0.217412 6C 2dxy 0.126003 0.554024 -0.062791 0.047278 0.212868 0.353270 6C 1f0 0.036789 0.150548 0.050871 0.060463 0.099850 0.154288 6C 1f+1 0.093208 -0.131582 0.126668 0.135202 -0.111634 -0.084248 6C 1f-1 0.107852 -0.128219 0.099850 0.101815 -0.006332 -0.189037 6C 1f+2 -0.157377 -0.176809 -0.138430 -0.150758 0.039148 -0.318152 6C 1f-2 0.065630 0.115062 0.021631 0.042682 -0.001811 0.183101 6C 1f+3 -0.020957 -0.040310 0.022270 0.002223 0.208542 -0.189433 6C 1f-3 0.141683 -0.114085 0.088672 0.155278 0.145141 -0.283672 7C 1s -0.001306 -0.000375 0.001701 -0.000267 0.000177 0.000933 7C 2s -0.001861 0.000572 0.004759 -0.001421 0.000740 0.001583 7C 3s 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0.041593 -0.081615 -0.037407 7C 1dxy 0.008317 0.004878 -0.001017 0.008789 0.132904 0.054795 7C 2dz2 -0.126154 -0.116731 0.255228 0.145034 0.175549 -0.011738 7C 2dxz -0.048296 0.336786 0.131542 0.037147 -0.214126 0.018520 7C 2dyz 0.214562 0.005763 0.049207 -0.127252 -0.147867 -0.076028 7C 2dx2y2 -0.103474 -0.054885 0.125620 0.088037 -0.219836 -0.086814 7C 2dxy 0.066799 0.472182 0.074983 -0.011428 0.269368 0.179648 7C 1f0 0.012571 -0.212991 -0.015943 0.000907 -0.037211 -0.130450 7C 1f+1 -0.025203 0.240168 0.108578 0.085064 0.034914 0.123814 7C 1f-1 0.014087 0.004062 -0.019830 -0.019853 0.106516 0.005104 7C 1f+2 0.045305 0.099141 -0.082642 -0.048210 0.033581 0.072963 7C 1f-2 0.132456 0.142188 -0.122752 -0.153671 -0.178803 0.071084 7C 1f+3 -0.143095 0.079809 0.176434 0.164529 -0.194023 0.022551 7C 1f-3 0.132272 0.002537 -0.106605 -0.149262 -0.057811 -0.007935 8C 1s -0.001121 -0.002747 0.001293 -0.000121 0.001268 -0.004160 8C 2s -0.000922 -0.002254 0.000759 -0.000171 0.001804 -0.005536 8C 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1py -0.018150 0.001046 0.015246 -0.010011 0.006003 -0.008538 2C 2pz 0.049235 -0.005660 0.003709 -0.036828 0.085113 -0.057145 2C 2px 0.122482 0.150962 0.108135 -0.143856 -0.211363 0.165132 2C 2py 0.043538 -0.025274 -0.057970 0.059493 0.022375 -0.089710 2C 3pz -0.022982 0.011918 -0.048514 0.028384 -0.137361 0.025891 2C 3px 0.007803 0.038844 -0.022222 0.025453 0.016766 0.119653 2C 3py 0.014040 -0.001788 -0.039517 -0.011004 -0.009974 0.065251 2C 1dz2 -0.056947 -0.024807 0.020497 -0.005727 -0.007593 0.011996 2C 1dxz 0.116175 0.041706 -0.048900 0.019090 0.022722 -0.034446 2C 1dyz -0.002024 0.004864 0.005813 -0.004549 0.001706 -0.005699 2C 1dx2y2 -0.015006 -0.004891 0.002697 0.002668 -0.005437 0.002494 2C 1dxy 0.045732 0.016508 -0.016726 0.003524 0.000235 -0.005264 2C 2dz2 -0.111368 -0.035966 0.080766 -0.052354 0.033833 -0.046882 2C 2dxz 0.278022 0.044144 -0.226813 0.139675 -0.009413 0.018488 2C 2dyz 0.026745 -0.023088 -0.033395 0.025920 0.033955 -0.053092 2C 2dx2y2 -0.032509 -0.087714 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-0.009101 0.014423 0.002343 0.003886 0.004739 0.005771 3C 2pz -0.010283 -0.079573 0.126957 -0.155353 -0.116681 -0.146738 3C 2px 0.054536 -0.045904 0.039392 -0.032854 0.139105 0.114853 3C 2py 0.049547 -0.082447 0.054038 -0.068968 0.053970 0.124661 3C 3pz 0.015797 -0.012758 0.013320 0.004904 0.060891 0.021543 3C 3px 0.028919 -0.021950 -0.052991 0.017888 0.000201 0.130412 3C 3py -0.008112 0.002881 -0.002902 0.027863 -0.037111 -0.025716 3C 1dz2 -0.009120 0.008977 0.007791 -0.002531 0.001332 0.005081 3C 1dxz 0.023324 -0.025027 -0.031922 0.013982 -0.011584 -0.027617 3C 1dyz 0.021644 -0.024855 -0.025740 0.007833 -0.009391 -0.017299 3C 1dx2y2 0.010793 -0.009593 -0.016592 0.008819 0.000885 -0.003000 3C 1dxy -0.029026 0.034421 0.025703 -0.002834 0.013018 0.030080 3C 2dz2 -0.030053 -0.000654 0.058087 -0.045637 -0.041468 -0.047363 3C 2dxz 0.033162 0.030740 -0.182343 0.137831 -0.006399 -0.012809 3C 2dyz 0.073681 -0.085089 -0.055539 0.006501 0.005427 0.036354 3C 2dx2y2 0.040252 -0.006087 -0.068154 0.051671 0.046489 0.080733 3C 2dxy -0.119177 0.195700 -0.026101 0.102042 0.005006 0.000685 3C 1f0 -0.028622 0.046753 -0.001031 0.018867 0.001108 0.010461 3C 1f+1 0.001700 -0.007291 0.016737 -0.011971 0.010137 0.004148 3C 1f-1 0.029750 -0.041726 -0.011317 -0.007187 -0.006395 -0.014380 3C 1f+2 0.049664 -0.055568 -0.044833 0.011086 -0.003980 -0.018599 3C 1f-2 -0.012972 0.018081 0.018471 -0.003997 0.018961 0.022866 3C 1f+3 0.014374 -0.002687 -0.035362 0.023617 -0.005015 -0.008343 3C 1f-3 0.046101 -0.046801 -0.069711 0.029129 -0.018150 -0.030368 4C 1s -0.001669 -0.001379 0.000433 0.000429 -0.000527 0.001619 4C 2s -0.003459 -0.002406 0.000430 0.001251 -0.002595 0.004788 4C 3s 0.029443 -0.020920 0.013777 -0.021616 0.023226 -0.021367 4C 4s -0.054837 0.179625 -0.044809 0.042529 -0.025865 -0.091586 4C 5s 0.026889 0.019645 0.051945 -0.087123 0.357987 -0.220780 4C 1pz 0.005619 0.012439 -0.001241 -0.002170 -0.088091 0.067933 4C 1px -0.004508 -0.023839 0.003361 -0.004045 0.297461 -0.248429 4C 1py 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0.166346 -0.199203 -0.017890 -0.012858 4C 2dxy 0.220239 -0.211665 -0.317974 0.309408 -0.157980 0.065805 4C 1f0 0.277309 0.022951 -0.191318 0.110598 0.132242 -0.122218 4C 1f+1 -0.285786 -0.047849 0.201695 -0.109769 -0.128683 0.116970 4C 1f-1 0.079896 0.101113 0.028014 -0.057213 0.042354 -0.038123 4C 1f+2 -0.123841 0.019519 0.091500 -0.064633 -0.044104 0.055609 4C 1f-2 -0.345577 -0.203164 0.074211 0.027612 -0.155593 0.155860 4C 1f+3 -0.203236 -0.195421 -0.027968 0.087482 -0.062551 0.089661 4C 1f-3 -0.025569 -0.040436 -0.035587 0.029971 0.016303 0.015866 5C 1s -0.001180 0.000726 0.000043 -0.000128 0.000218 0.000767 5C 2s -0.002562 0.001363 -0.000325 -0.000015 0.001395 0.003221 5C 3s 0.000453 0.021028 0.043808 -0.026087 -0.001030 -0.037044 5C 4s 0.087591 -0.112485 -0.168533 0.131053 -0.033218 0.083672 5C 5s -0.107685 -0.011023 0.032989 0.014875 -0.143360 -0.235502 5C 1pz 0.032022 -0.010319 -0.000306 0.003494 0.072664 0.081638 5C 1px -0.081283 0.016308 -0.000788 -0.012005 -0.222633 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8C 2dx2y2 -0.040642 -0.006106 -0.067467 -0.052546 0.047182 -0.081169 8C 2dxy 0.119115 0.195818 -0.025451 -0.102603 0.005227 -0.000918 8C 1f0 -0.028686 -0.046841 0.000955 0.019009 -0.001021 0.010311 8C 1f+1 0.001577 0.007079 -0.016469 -0.011882 -0.009865 0.003734 8C 1f-1 0.029878 0.041678 0.011419 -0.006979 0.006553 -0.014525 8C 1f+2 0.050004 0.055714 0.044487 0.011361 0.004135 -0.018623 8C 1f-2 -0.012960 -0.018017 -0.018270 -0.004166 -0.019485 0.023275 8C 1f+3 0.014444 0.002659 0.034926 0.023895 0.005384 -0.008738 8C 1f-3 0.046022 0.046501 0.069440 0.030221 0.018191 -0.030084 9C 1s -0.000172 0.000505 -0.000091 0.000000 0.000080 0.000242 9C 2s 0.000377 0.000526 0.000367 0.000394 0.001876 0.002101 9C 3s -0.013205 0.004554 -0.013958 -0.016496 -0.052681 -0.037680 9C 4s -0.021403 -0.052150 0.008827 0.046124 0.003084 -0.107966 9C 5s 0.122011 0.017773 -0.192488 -0.182376 -0.916658 -0.502105 9C 1pz 0.017146 -0.003576 0.009926 0.007150 -0.000375 -0.000288 9C 1px -0.045599 0.021673 -0.018647 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32O 1f-3 -0.002120 0.000487 0.002533 0.007779 0.006935 0.002428 33O 1s -0.000104 0.000819 -0.000843 0.000017 0.002306 0.001796 33O 2s 0.000123 0.001703 -0.002240 -0.000161 0.006552 0.005414 33O 3s 0.015570 -0.015473 0.026180 0.006463 -0.054834 -0.056261 33O 4s -0.316263 0.174226 -0.188093 -0.065888 -0.164399 -0.071009 33O 5s 0.613371 -0.903279 0.866058 0.191980 0.677026 0.917978 33O 1pz 0.017044 0.033005 0.012716 0.023298 -0.067651 -0.056234 33O 1px 0.025824 -0.018156 0.034626 0.016463 0.035316 0.033285 33O 1py 0.018855 -0.034751 -0.024965 -0.028991 -0.014606 -0.019333 33O 2pz -0.134204 -0.154491 -0.044789 -0.106751 0.215004 0.216627 33O 2px -0.106774 0.101529 -0.184918 -0.079656 -0.013464 -0.068074 33O 2py -0.117088 0.158012 0.119831 0.140970 0.088879 0.099515 33O 3pz -0.567609 0.200147 -0.270359 -0.089288 0.698246 0.558559 33O 3px 0.154288 0.127152 -0.143221 -0.006551 -0.270702 -0.265037 33O 3py -0.257533 0.261613 -0.157507 0.001921 0.229521 0.208969 33O 1dz2 -0.286509 0.313570 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34O 1f+3 0.081982 0.119254 0.002870 -0.041017 -0.045290 0.034511 34O 1f-3 0.033732 0.146978 -0.054429 -0.101163 0.107243 -0.153931 35O 1s 0.001092 -0.001054 0.000820 -0.000171 -0.003174 -0.002920 35O 2s 0.003300 -0.003001 0.002311 -0.000413 -0.009450 -0.009359 35O 3s -0.065338 0.043778 -0.033407 -0.001123 0.090609 0.110150 35O 4s 0.486719 -0.263586 0.226465 0.062115 0.095302 -0.056842 35O 5s -0.782721 0.685169 -0.763318 -0.184001 -0.732717 -1.006335 35O 1pz -0.037458 -0.009744 -0.030238 -0.023514 0.042296 0.040386 35O 1px 0.009200 -0.034278 0.004939 -0.010266 0.073172 0.072707 35O 1py -0.014306 0.030500 0.029015 0.032236 0.044542 0.051802 35O 2pz 0.213585 0.033979 0.146577 0.114768 -0.199858 -0.199657 35O 2px 0.003449 0.138751 -0.022575 0.059942 -0.151928 -0.241760 35O 2py 0.110376 -0.152175 -0.138261 -0.152191 -0.146137 -0.203159 35O 3pz 0.485597 -0.223809 0.276402 0.059883 -0.419989 -0.361798 35O 3px 0.313923 0.044099 -0.008960 0.043832 -0.468058 -0.467772 35O 3py 0.391821 -0.201396 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0.039643 -0.127337 -0.125349 35O 1f+3 0.132932 -0.223648 -0.101013 -0.151367 -0.020986 -0.034442 35O 1f-3 0.038185 0.019517 0.077701 0.065118 0.118313 0.109994 708 709 710 711 712 713 7.05772 7.09688 7.15189 7.17616 7.18977 7.22225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000279 0.000277 0.000121 0.004318 0.000350 -0.000107 0Cr 2s -0.000733 0.002064 0.000689 0.014690 0.001572 -0.000320 0Cr 3s -0.005389 0.007504 0.002937 0.088994 0.007820 -0.002178 0Cr 4s 0.013373 -0.034413 -0.010704 -0.214155 -0.023389 0.004386 0Cr 5s -0.072428 0.232321 0.067902 0.145403 0.099370 -0.059515 0Cr 6s 0.002185 -0.003782 0.037922 -0.164391 -0.023760 -0.006451 0Cr 1pz 0.008077 -0.000217 0.000156 -0.002326 0.000534 0.000164 0Cr 1px 0.001987 0.000078 -0.000206 0.006406 0.000828 0.000217 0Cr 1py -0.002295 0.000623 0.002046 0.000920 -0.000568 0.001526 0Cr 2pz -0.041621 0.000942 -0.001589 0.010447 -0.005194 -0.000686 0Cr 2px -0.010201 -0.000308 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2C 3px -0.013698 -0.127646 -0.107633 -0.061590 -0.064360 -0.004124 2C 3py 0.039932 -0.064772 -0.100003 0.017495 -0.085379 0.116078 2C 1dz2 0.007594 0.016534 0.035690 0.031437 0.029141 -0.007227 2C 1dxz -0.026581 -0.025326 0.010196 0.004307 -0.001209 -0.014441 2C 1dyz -0.007127 0.003402 0.036589 0.030815 0.026160 -0.013492 2C 1dx2y2 0.003409 0.001766 -0.006039 -0.003994 0.000968 0.005870 2C 1dxy -0.001544 -0.013805 0.005033 0.003874 0.000767 -0.006684 2C 2dz2 -0.025218 0.103246 0.188942 0.169917 0.117718 -0.023309 2C 2dxz 0.000517 -0.162770 -0.014563 -0.011625 -0.015535 0.058140 2C 2dyz -0.053861 0.034142 0.193329 0.186676 0.150852 -0.036612 2C 2dx2y2 0.010542 0.007700 0.009102 -0.020244 -0.022840 -0.051187 2C 2dxy 0.047456 -0.098169 0.032312 0.030218 0.025343 -0.018776 2C 1f0 0.012117 0.039121 0.024559 0.021158 0.013823 0.001361 2C 1f+1 -0.018179 -0.021826 0.055241 0.050069 0.040179 0.002921 2C 1f-1 -0.009096 0.018266 0.016610 0.020492 0.015809 -0.005798 2C 1f+2 0.000118 -0.029457 -0.048303 -0.052835 -0.049188 0.001674 2C 1f-2 -0.021576 -0.043831 0.015397 0.011733 0.004117 -0.006746 2C 1f+3 -0.004854 -0.036872 -0.000232 -0.003450 -0.004051 -0.005134 2C 1f-3 0.013381 -0.001345 0.024558 0.027347 0.022881 0.016279 3C 1s -0.001001 0.001053 0.003892 -0.005502 -0.006454 -0.000611 3C 2s -0.003294 -0.000159 0.004257 -0.006313 -0.007142 -0.000658 3C 3s 0.074785 0.027904 0.091674 -0.088290 -0.096670 -0.092546 3C 4s -0.033313 -0.056095 -0.835079 1.072030 1.204975 0.323140 3C 5s 0.837066 0.431391 0.475583 -0.257667 -0.758108 -1.307889 3C 1pz -0.003160 0.006851 0.001898 -0.003766 0.001169 0.005097 3C 1px 0.001716 -0.023165 -0.005064 0.009095 0.015150 0.003184 3C 1py 0.004705 -0.004972 0.003447 0.003354 0.001068 -0.004390 3C 2pz -0.167522 -0.122823 -0.290236 0.323197 0.341926 0.062751 3C 2px 0.147037 0.117748 -0.250698 0.304837 0.371693 0.082076 3C 2py 0.154912 0.063249 0.349526 -0.434433 -0.513352 -0.088079 3C 3pz 0.052307 0.016371 0.010990 0.077627 0.026553 -0.156556 3C 3px 0.024427 0.138549 0.098907 -0.074920 -0.187834 -0.069704 3C 3py -0.063018 -0.011298 -0.020650 -0.098661 0.020961 0.177473 3C 1dz2 0.004045 -0.006725 -0.000308 0.001942 0.002518 -0.001835 3C 1dxz -0.024002 0.015830 -0.011275 0.007695 0.008508 0.016425 3C 1dyz -0.015047 0.014134 0.030267 -0.039994 -0.050041 -0.008756 3C 1dx2y2 -0.000810 0.012032 0.016962 -0.020017 -0.023040 -0.005402 3C 1dxy 0.024973 -0.014718 0.016378 -0.009418 -0.007180 -0.020947 3C 2dz2 -0.042576 -0.069723 -0.014063 0.000398 -0.001596 -0.011262 3C 2dxz -0.018151 0.088622 -0.026357 0.029107 0.016762 -0.041726 3C 2dyz 0.031908 0.087005 0.192493 -0.226744 -0.262062 -0.102174 3C 2dx2y2 0.085316 0.101871 0.038467 -0.078195 -0.090908 0.013495 3C 2dxy 0.019019 -0.095365 0.028695 -0.052374 -0.038575 0.032797 3C 1f0 0.015392 -0.017584 -0.012224 0.014320 0.018884 -0.005522 3C 1f+1 0.000607 -0.000772 -0.028515 0.037229 0.041459 -0.005939 3C 1f-1 -0.015447 0.017870 -0.000616 0.005006 0.008973 -0.001553 3C 1f+2 -0.013495 0.042727 0.008385 -0.016860 -0.023829 -0.008837 3C 1f-2 0.032511 -0.001910 0.047345 -0.059528 -0.063495 -0.011338 3C 1f+3 -0.002690 0.021641 -0.031793 0.046379 0.048229 -0.005682 3C 1f-3 -0.027664 0.044211 0.013659 -0.031862 -0.039184 0.009492 4C 1s 0.001625 -0.000796 -0.029448 -0.027592 -0.023379 0.012439 4C 2s 0.004760 -0.003734 -0.083516 -0.075688 -0.062892 0.044891 4C 3s -0.024149 0.054852 0.665501 0.601578 0.416230 -0.358611 4C 4s -0.089912 -0.061806 1.049986 0.868245 1.200167 -0.845469 4C 5s -0.270008 0.234148 0.609498 0.622747 0.541684 -1.097327 4C 1pz 0.057955 -0.074656 0.149477 0.138026 0.109383 -0.091417 4C 1px -0.207376 0.260203 0.011707 0.007537 0.001298 0.003327 4C 1py -0.050559 0.063710 0.091590 0.080239 0.061919 -0.052727 4C 2pz 0.101427 -0.251554 1.218246 1.101974 1.042246 -0.743386 4C 2px -0.719129 0.932509 0.166583 0.110414 0.097317 -0.028825 4C 2py -0.241569 0.232737 0.754003 0.687062 0.596493 -0.429354 4C 3pz 0.286612 -0.415382 -0.127714 0.297992 -0.070844 0.549373 4C 3px -0.422260 0.619764 0.023445 0.077865 -0.074443 0.116990 4C 3py -0.007914 0.018348 -0.017616 0.195680 -0.074033 0.349871 4C 1dz2 0.041560 -0.081110 -0.056563 -0.061519 -0.047049 -0.020230 4C 1dxz -0.047574 0.123342 -0.138024 -0.129299 -0.107007 0.055368 4C 1dyz -0.010594 0.001148 0.023142 0.005261 0.009506 -0.048386 4C 1dx2y2 -0.032851 0.012940 0.177620 0.171412 0.162952 -0.049916 4C 1dxy -0.018453 0.094371 0.091493 0.085893 0.082333 -0.025237 4C 2dz2 0.000503 0.054066 -0.188448 -0.223839 -0.225843 -0.257352 4C 2dxz 0.120927 -0.156002 -0.230087 -0.251342 -0.226966 -0.075516 4C 2dyz -0.015054 -0.034775 -0.277557 -0.240205 -0.199705 -0.171115 4C 2dx2y2 -0.052402 -0.001535 0.255840 0.271976 0.261688 0.229237 4C 2dxy 0.126276 -0.109692 0.004236 0.037686 0.055108 0.121482 4C 1f0 -0.079891 -0.030131 0.054273 0.038810 0.017823 -0.062884 4C 1f+1 0.078610 0.046521 0.033132 0.039884 0.031260 -0.009833 4C 1f-1 -0.060010 -0.002061 0.087807 0.072805 0.052431 -0.092944 4C 1f+2 0.033816 0.014595 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35O 1py -0.016148 -0.035976 0.009762 0.031142 -0.055047 -0.001544 35O 2pz 0.121821 0.337967 -0.299937 -0.434346 -0.164479 -0.113991 35O 2px 0.085852 0.038557 0.237784 0.186609 0.639470 0.125207 35O 2py 0.066898 0.217515 -0.064287 -0.175405 0.184274 -0.017699 35O 3pz 0.008073 0.134727 0.105160 0.208326 0.049584 0.112012 35O 3px 0.008018 -0.103547 0.075452 0.048340 0.436338 0.165095 35O 3py 0.067332 0.012935 0.142514 0.122571 0.177784 0.136115 35O 1dz2 -0.061702 -0.103391 0.056111 0.148229 0.166949 0.054672 35O 1dxz -0.138045 -0.388401 0.047757 0.177221 -0.156827 0.030257 35O 1dyz -0.043493 -0.201024 0.155192 0.216942 -0.038527 0.036840 35O 1dx2y2 0.022054 0.285831 -0.055720 -0.081826 -0.102426 -0.069242 35O 1dxy -0.038415 -0.058905 0.034004 0.073526 -0.233420 -0.025887 35O 2dz2 0.046759 0.088136 -0.140976 -0.232911 -0.322804 -0.093400 35O 2dxz 0.178433 0.497740 -0.246009 -0.442726 0.006664 -0.098286 35O 2dyz 0.059334 0.244491 -0.286739 -0.384593 -0.058806 -0.080638 35O 2dx2y2 -0.003865 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0.011459 -0.012695 2C 2dyz 0.021815 0.082750 0.007641 -0.007022 -0.005800 -0.001492 2C 2dx2y2 0.102638 0.078886 0.000697 0.002823 -0.007029 -0.007251 2C 2dxy 0.206442 0.091414 0.007474 -0.003453 -0.003421 -0.016167 2C 1f0 0.075541 0.004409 0.003761 0.000631 -0.000807 0.001018 2C 1f+1 -0.042310 -0.048686 -0.004044 -0.003670 -0.000648 -0.002223 2C 1f-1 0.022844 0.017203 0.002462 -0.002494 0.000294 -0.001302 2C 1f+2 -0.056505 0.012376 -0.001200 0.005903 -0.001492 0.002515 2C 1f-2 -0.090111 -0.009583 -0.005315 -0.003601 0.001093 -0.003217 2C 1f+3 -0.077699 -0.007372 -0.004477 -0.001688 0.001528 -0.001750 2C 1f-3 0.001844 -0.045569 -0.000819 0.003272 -0.003113 0.001268 3C 1s 0.001079 0.002627 0.000135 0.000372 0.000335 0.000356 3C 2s 0.001683 0.003760 0.000328 0.000563 0.000191 0.000487 3C 3s -0.003355 -0.176514 -0.007110 0.011730 -0.008717 0.013874 3C 4s -0.163004 0.455471 0.009466 -0.133620 0.043677 -0.163435 3C 5s 0.253510 -1.053524 -0.005809 0.500160 0.149636 0.370376 3C 1pz 0.002991 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0.006589 -0.013747 3C 2dyz 0.018569 -0.120046 -0.025734 0.005458 0.006379 0.009151 3C 2dx2y2 -0.054928 0.073435 -0.011639 -0.004408 -0.002219 -0.016722 3C 2dxy 0.003769 0.013777 0.000244 -0.003756 -0.003152 0.006825 3C 1f0 -0.013403 -0.007835 0.001149 -0.000768 0.000014 -0.000116 3C 1f+1 -0.002425 -0.029150 0.001688 0.001705 -0.002317 -0.000446 3C 1f-1 0.011155 -0.024431 -0.002118 0.000390 -0.000856 -0.000203 3C 1f+2 0.020385 -0.036018 -0.003535 0.004907 -0.001902 0.001894 3C 1f-2 0.002870 0.009682 0.001215 0.007019 -0.000146 0.006899 3C 1f+3 0.004690 -0.038946 -0.001416 -0.000339 -0.001460 -0.002929 3C 1f-3 0.023931 -0.003058 -0.006932 0.000357 0.000560 -0.001526 4C 1s -0.000096 0.004212 0.000553 0.001826 0.000178 -0.000534 4C 2s -0.003903 -0.001317 0.000648 0.004830 -0.000432 -0.001084 4C 3s 0.121511 0.310853 0.012512 -0.007415 0.009283 -0.031190 4C 4s -0.292932 -1.410815 -0.102407 -0.269611 -0.005392 0.234824 4C 5s 0.249341 0.741660 -0.108766 0.014911 -0.347811 -0.117136 4C 1pz 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0.001174 0.000596 0.001496 0.000867 0.002677 5C 1px -0.004031 0.018320 0.015830 -0.005275 0.000504 0.002193 5C 1py 0.003378 -0.001384 -0.001236 0.002541 -0.001113 -0.003149 5C 2pz -0.044136 0.191612 -0.016143 -0.074200 0.007510 -0.056240 5C 2px -0.002471 0.207584 0.153609 -0.022975 -0.030064 0.086525 5C 2py 0.032853 -0.304801 -0.022902 0.061441 -0.004193 0.055485 5C 3pz 0.024065 -0.346314 -0.043637 0.076826 0.027861 -0.019495 5C 3px 0.057352 -0.254835 0.209082 0.068301 0.029223 0.448751 5C 3py -0.027503 0.496987 0.075604 -0.174108 -0.068646 -0.039484 5C 1dz2 0.012886 0.016150 -0.009714 0.004204 -0.000806 -0.003556 5C 1dxz -0.015769 0.070913 0.003629 0.001186 -0.003050 0.001127 5C 1dyz -0.012568 -0.020952 0.002253 0.002643 -0.002426 0.003359 5C 1dx2y2 -0.021418 -0.065492 0.012277 -0.003801 0.004539 0.006277 5C 1dxy 0.027369 -0.069593 -0.008172 0.000682 -0.000599 -0.005060 5C 2dz2 0.060793 0.146044 -0.021140 -0.024953 0.014718 -0.001659 5C 2dxz -0.115210 0.369180 0.037485 -0.024300 -0.004983 0.013834 5C 2dyz -0.086809 -0.008222 0.018054 0.021715 0.011249 -0.020028 5C 2dx2y2 -0.104219 -0.387743 0.024706 0.028925 -0.023048 0.003701 5C 2dxy 0.163467 -0.312657 -0.016908 0.017284 0.014057 -0.011068 5C 1f0 0.054437 -0.069640 -0.010236 0.005002 -0.000901 0.000840 5C 1f+1 -0.019243 0.026278 0.004526 0.000494 0.004199 -0.002975 5C 1f-1 -0.048562 0.004486 0.008035 0.007772 -0.001633 0.001513 5C 1f+2 -0.112317 0.011149 0.013612 0.000825 -0.001584 0.005818 5C 1f-2 0.046596 -0.084010 -0.013132 0.004246 -0.000338 -0.003033 5C 1f+3 -0.092400 0.092211 0.009199 -0.004838 0.006599 -0.000226 5C 1f-3 -0.098190 0.056522 0.010853 0.002340 -0.001502 0.001366 6C 1s -0.000414 0.001714 -0.000521 -0.000850 0.000136 0.000121 6C 2s -0.001986 -0.006232 -0.001507 -0.003002 -0.000444 0.000165 6C 3s 0.028297 0.288844 0.012903 0.020573 0.006714 0.016418 6C 4s -0.004664 -1.048739 0.004205 0.096522 -0.007996 -0.078602 6C 5s 0.137900 0.878013 0.015740 -0.056502 -0.400159 0.021142 6C 1pz -0.001546 -0.000905 -0.001152 0.001088 -0.001499 0.002385 6C 1px -0.005159 -0.019366 -0.012062 -0.011335 -0.001038 0.002009 6C 1py 0.003915 0.001255 0.000013 0.002815 0.001859 -0.002784 6C 2pz -0.049072 -0.190462 0.046197 -0.060134 0.006776 -0.056569 6C 2px -0.007466 -0.211459 -0.128723 -0.084930 0.007262 0.091117 6C 2py 0.040012 0.304710 -0.005512 0.064882 -0.009767 0.055084 6C 3pz 0.032111 0.348873 0.006981 0.087850 -0.022100 -0.025830 6C 3px 0.061763 0.251317 -0.218235 -0.026349 -0.139588 0.427425 6C 3py -0.038294 -0.499541 0.005230 -0.189504 0.076171 -0.021191 6C 1dz2 -0.013575 0.015791 -0.007000 -0.007837 -0.001664 0.003238 6C 1dxz 0.016588 0.071319 0.003794 0.000427 -0.002664 -0.001845 6C 1dyz 0.012422 -0.020662 0.003190 -0.001438 -0.001518 -0.003854 6C 1dx2y2 0.022007 -0.064981 0.009455 0.008521 0.005954 -0.004949 6C 1dxy -0.028623 -0.070249 -0.007096 -0.004023 -0.001844 0.004740 6C 2dz2 -0.060168 0.145110 -0.029642 0.013862 0.013776 0.005251 6C 2dxz 0.120685 0.370770 0.023442 0.037765 -0.001331 -0.014746 6C 2dyz 0.088823 -0.007282 0.025595 -0.012118 0.006014 0.022347 6C 2dx2y2 0.102015 -0.387042 0.034621 -0.015999 -0.021293 -0.009191 6C 2dxy -0.168761 -0.314876 -0.007670 -0.022665 0.010732 0.014364 6C 1f0 0.056208 0.070233 0.007131 0.008779 0.000653 0.001045 6C 1f+1 -0.020401 -0.026682 -0.004336 -0.001441 -0.003308 -0.003947 6C 1f-1 -0.049539 -0.005066 -0.010593 0.003683 0.001197 0.001871 6C 1f+2 -0.114441 -0.012243 -0.012692 -0.004928 0.000089 0.006027 6C 1f-2 0.048856 0.084425 0.010051 0.009340 0.001100 -0.002823 6C 1f+3 -0.095751 -0.093254 -0.006270 -0.008221 -0.006321 -0.001892 6C 1f-3 -0.100353 -0.057733 -0.010814 -0.002382 0.001098 0.001708 7C 1s 0.000282 0.004228 0.001288 -0.001425 0.000039 0.000561 7C 2s 0.004329 -0.001353 0.002672 -0.004112 -0.000689 0.000941 7C 3s -0.121790 0.312211 0.008013 0.012136 0.001266 0.032629 7C 4s 0.271137 -1.414059 -0.208153 0.200685 0.053078 -0.229161 7C 5s -0.248540 0.746254 -0.092530 -0.059925 -0.366063 0.027309 7C 1pz 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0.006082 -0.027364 0.010570 7C 2dyz -0.026851 0.199115 0.012115 0.008968 -0.004953 -0.014032 7C 2dx2y2 0.063130 -0.502742 -0.016892 0.005209 -0.006962 -0.028908 7C 2dxy -0.553026 -0.085543 0.013551 -0.004980 -0.029954 -0.017096 7C 1f0 -0.442240 0.048156 0.019331 -0.000613 -0.002885 -0.005516 7C 1f+1 0.454182 -0.087472 -0.022737 0.002220 -0.000669 -0.003918 7C 1f-1 -0.078932 -0.074319 0.005468 -0.010485 -0.005153 -0.002825 7C 1f+2 0.248132 0.004171 -0.004613 -0.003834 0.000174 0.005577 7C 1f-2 0.521986 -0.105215 -0.018463 -0.005837 0.003548 0.006156 7C 1f+3 0.402110 -0.075151 -0.006350 0.000517 -0.002614 -0.000994 7C 1f-3 0.133126 -0.017918 0.000352 -0.001394 -0.005288 -0.005121 8C 1s -0.001114 0.002613 0.000279 -0.000277 0.000413 -0.000265 8C 2s -0.001723 0.003746 0.000535 -0.000369 0.000307 -0.000427 8C 3s 0.001577 -0.176459 -0.001434 -0.013607 -0.005015 -0.015649 8C 4s 0.173958 0.456133 -0.048010 0.124672 0.001785 0.169695 8C 5s -0.278644 -1.057645 0.206542 -0.454668 0.236851 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0.004953 0.005665 -0.000224 0.000758 35O 1f+2 -0.116992 0.116829 0.003782 0.005748 -0.000336 -0.000689 35O 1f-2 -0.316313 0.127991 0.010390 0.003453 0.000096 0.001333 35O 1f+3 -0.243660 0.126647 0.004057 0.003345 -0.000252 -0.000477 35O 1f-3 -0.085142 0.003279 0.004394 0.011415 -0.000690 -0.006665 726 727 728 729 730 731 23.21846 23.22002 23.31079 23.31101 23.51825 23.54372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000813 0.000510 -0.000580 0.000954 -0.000090 -0.000145 0Cr 2s 0.002330 0.002036 -0.002212 0.002667 -0.000379 -0.000441 0Cr 3s 0.016160 0.011025 -0.012384 0.018874 -0.001970 -0.002933 0Cr 4s -0.026635 -0.031130 0.033203 -0.029654 0.005851 0.006096 0Cr 5s -0.144813 0.165787 -0.153461 -0.186103 -0.027438 -0.001849 0Cr 6s -0.014656 0.013783 -0.008507 -0.020791 0.007530 0.013598 0Cr 1pz -0.000292 0.001455 -0.001965 -0.000637 -0.001123 -0.002182 0Cr 1px 0.001563 0.000812 -0.000427 0.001722 -0.000831 -0.000522 0Cr 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-0.001107 1Cr 1f+1 -0.000122 0.000293 -0.000246 0.000355 -0.000714 -0.001869 1Cr 1f-1 -0.000008 0.000228 -0.000692 0.001167 0.002244 -0.006492 1Cr 1f+2 0.000007 -0.000479 0.000722 0.000611 0.003434 0.004292 1Cr 1f-2 -0.000531 0.000504 0.000749 0.001145 0.004398 -0.002028 1Cr 1f+3 0.000783 0.000220 -0.000063 0.001000 -0.003759 -0.000567 1Cr 1f-3 0.001244 -0.000634 -0.000319 -0.000062 0.002148 -0.001456 2C 1s -0.052959 0.011534 -1.026222 0.844942 -0.005288 0.356752 2C 2s 0.070113 -0.015256 1.364998 -1.123884 0.006970 -0.476793 2C 3s -0.087138 0.012899 -1.627060 1.347423 -0.015189 0.675424 2C 4s -0.009465 0.041642 -1.205685 0.930298 0.076586 -0.859188 2C 5s -0.127435 -0.121385 -1.210210 1.085477 -0.135865 1.622622 2C 1pz 0.001331 -0.000421 0.028420 -0.024473 0.000686 -0.022250 2C 1px 0.000690 0.000132 0.011734 -0.009700 0.000138 -0.011139 2C 1py 0.002657 0.000029 0.056485 -0.047691 0.003036 -0.040357 2C 2pz 0.011203 0.024017 -0.260623 0.146792 0.054236 -0.746143 2C 2px 0.005741 0.009808 0.070375 -0.064295 0.003742 -0.078415 2C 2py 0.007747 0.012277 -0.000206 -0.034926 0.040014 -0.415849 2C 3pz -0.013803 -0.019427 -0.171025 0.194492 -0.014999 0.315254 2C 3px 0.005881 -0.004405 0.168301 -0.113810 -0.004778 0.085337 2C 3py 0.015376 -0.016519 0.056832 0.004273 -0.054708 0.240613 2C 1dz2 0.001794 -0.000350 0.026645 -0.022688 -0.001986 -0.007243 2C 1dxz 0.002958 -0.001129 0.051128 -0.042927 -0.000376 -0.017508 2C 1dyz 0.001747 -0.000073 0.047989 -0.040575 0.000955 -0.010681 2C 1dx2y2 -0.002400 -0.000014 -0.044796 0.037572 -0.000748 0.012021 2C 1dxy -0.001027 0.000176 -0.021741 0.017800 -0.000842 0.011091 2C 2dz2 0.003828 0.009385 0.008081 -0.017593 0.016952 -0.101183 2C 2dxz -0.002094 0.001742 -0.039052 0.025559 0.009193 -0.096160 2C 2dyz 0.010430 0.004177 0.043065 -0.045720 0.006184 -0.104142 2C 2dx2y2 -0.001754 -0.000510 0.035031 -0.020519 -0.000938 0.130066 2C 2dxy 0.001806 0.001799 0.002265 -0.002176 -0.001312 0.018115 2C 1f0 -0.001043 0.000975 -0.019652 0.017382 -0.001602 0.031834 2C 1f+1 -0.003212 0.000186 -0.076797 0.063989 -0.002852 0.055850 2C 1f-1 -0.000508 0.000084 -0.010958 0.011694 -0.005749 0.079752 2C 1f+2 0.008187 -0.001784 0.170773 -0.141926 0.002541 -0.089573 2C 1f-2 -0.001003 0.000305 -0.023654 0.019459 -0.001238 0.027639 2C 1f+3 0.000185 -0.000299 0.012225 -0.010149 0.000064 0.002782 2C 1f-3 0.005354 -0.001932 0.108188 -0.087685 -0.001613 0.003452 3C 1s 0.965054 0.953366 0.017084 0.046521 0.271574 0.044741 3C 2s -1.277910 -1.262504 -0.022680 -0.061913 -0.361452 -0.059685 3C 3s 1.493931 1.467404 0.026628 0.069366 0.493982 0.084261 3C 4s 0.870998 0.923113 0.002238 0.089538 -0.851414 -0.131353 3C 5s 1.211838 1.125682 0.119465 -0.068056 1.453612 0.146019 3C 1pz -0.067975 -0.066413 -0.001598 -0.003249 -0.030198 -0.004729 3C 1px 0.022533 0.021952 -0.000347 0.001378 -0.006471 -0.000569 3C 1py 0.036181 0.035272 0.001479 0.001591 0.024559 0.001830 3C 2pz 0.020249 0.062792 -0.013201 0.016331 -0.496825 -0.071120 3C 2px -0.103847 -0.081921 -0.013865 0.000323 -0.219961 -0.035507 3C 2py -0.055059 -0.109970 0.007704 -0.020588 0.622621 0.080013 3C 3pz 0.141990 0.109889 0.011581 -0.010216 0.187675 0.039651 3C 3px -0.105690 -0.134296 0.014302 -0.006356 0.196102 0.014979 3C 3py -0.110479 -0.059927 -0.017203 -0.003914 -0.255111 0.011845 3C 1dz2 -0.033604 -0.033640 -0.000219 -0.001166 -0.004294 -0.003123 3C 1dxz -0.031392 -0.030229 0.000087 -0.001611 -0.005925 -0.001273 3C 1dyz -0.025039 -0.025536 -0.000617 -0.000457 -0.014758 -0.001312 3C 1dx2y2 0.044908 0.043339 0.001011 0.002285 0.007185 0.000043 3C 1dxy 0.056865 0.054882 0.001172 0.002909 0.015810 0.002667 3C 2dz2 -0.024001 -0.021645 -0.004746 -0.004549 -0.042813 0.003177 3C 2dxz 0.035878 0.042502 -0.000400 0.004328 -0.104119 -0.011948 3C 2dyz 0.062800 0.050881 0.005997 -0.004233 0.054579 0.004934 3C 2dx2y2 0.011657 0.005256 0.001282 -0.003767 0.112936 0.021212 3C 2dxy -0.004527 -0.012467 0.001382 -0.004354 0.083937 0.014060 3C 1f0 0.049169 0.048725 0.000088 0.002599 -0.014745 -0.001277 3C 1f+1 -0.009647 -0.009930 0.000471 -0.000572 0.025015 0.002743 3C 1f-1 0.019059 0.019576 0.000512 0.001447 -0.020687 -0.002071 3C 1f+2 -0.072113 -0.070721 -0.002171 -0.003219 -0.053087 -0.007539 3C 1f-2 -0.170355 -0.167969 -0.004401 -0.008580 -0.092223 -0.011970 3C 1f+3 -0.010618 -0.011284 0.001234 -0.001093 0.053792 0.007003 3C 1f-3 -0.021516 -0.020672 -0.000788 -0.001193 -0.024274 -0.003257 4C 1s -0.005682 0.016952 -0.373902 0.269197 0.075984 -0.961138 4C 2s 0.007838 -0.022762 0.504962 -0.363867 -0.102730 1.299467 4C 3s -0.020405 0.036976 -0.596161 0.451786 0.119511 -1.363869 4C 4s 0.045452 -0.073176 -0.124865 0.018776 -0.055947 -0.070299 4C 5s 0.150756 0.002581 0.197195 -0.116229 0.156029 -1.460641 4C 1pz 0.000951 -0.000621 0.041134 -0.030300 -0.002328 -0.021749 4C 1px 0.000480 -0.000257 0.004106 -0.004029 -0.001476 -0.006343 4C 1py -0.000731 -0.000945 0.024544 -0.018294 0.005677 -0.016353 4C 2pz 0.000546 0.029977 -0.993919 0.705772 0.111105 -1.233909 4C 2px 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0.003946 -0.005525 0.074291 4C 1f+1 -0.002102 -0.000466 0.041734 -0.024466 -0.011286 0.160264 4C 1f-1 -0.003832 0.001740 -0.097706 0.080030 -0.000156 0.028171 4C 1f+2 0.002274 0.000380 -0.007393 -0.000253 0.008071 -0.131544 4C 1f-2 -0.000511 0.001189 -0.034620 0.028121 0.001680 -0.011925 4C 1f+3 0.000116 0.001131 -0.024542 0.018967 0.001875 -0.025500 4C 1f-3 -0.001814 0.000200 0.040947 -0.025821 -0.008469 0.132956 5C 1s 0.249217 0.271427 -0.019632 0.034462 -0.957648 -0.116517 5C 2s -0.336282 -0.366001 0.026271 -0.046310 1.293273 0.157484 5C 3s 0.427218 0.447052 -0.025638 0.043879 -1.348642 -0.158421 5C 4s 0.041014 0.092365 0.006535 0.045776 -0.087372 -0.050221 5C 5s -0.260396 -0.280794 -0.057682 0.128335 -1.376260 -0.103261 5C 1pz -0.026455 -0.029133 -0.001137 -0.001690 -0.009626 -0.006186 5C 1px -0.013743 -0.013700 -0.000458 -0.000757 -0.009820 -0.001724 5C 1py 0.032097 0.035227 -0.000170 0.003292 0.018989 -0.001242 5C 2pz 0.514198 0.579177 -0.014361 0.065931 -0.858036 -0.090784 5C 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0.000939 -0.006622 0.065792 0.007759 5C 1f+1 -0.013472 -0.018106 0.002877 -0.004453 0.124669 0.015773 5C 1f-1 -0.038026 -0.039171 -0.000309 -0.002994 0.011852 0.001937 5C 1f+2 -0.045131 -0.046039 -0.001537 -0.002988 -0.018472 -0.001884 5C 1f-2 -0.036546 -0.031722 -0.003577 0.001247 -0.105781 -0.013372 5C 1f+3 0.024111 0.018645 0.002539 -0.002705 0.132130 0.018264 5C 1f-3 0.027691 0.032546 -0.002748 0.006455 -0.129440 -0.016946 6C 1s 0.247356 -0.273044 0.012160 0.037750 0.956456 0.017539 6C 2s -0.333773 0.368182 -0.016233 -0.050707 -1.291661 -0.023653 6C 3s 0.424173 -0.449846 0.016113 0.048200 1.346890 0.013808 6C 4s 0.040357 -0.092602 -0.015766 0.043470 0.087608 0.066507 6C 5s -0.258593 0.282605 0.030244 0.137411 1.374323 -0.047206 6C 1pz 0.026261 -0.029310 -0.001458 0.001423 -0.009609 -0.004844 6C 1px 0.013654 -0.013794 -0.000603 0.000651 -0.009807 -0.000618 6C 1py -0.031862 0.035442 0.000506 -0.003257 0.018964 -0.003193 6C 2pz -0.510280 0.582568 -0.000578 -0.067476 -0.856990 -0.003547 6C 2px -0.204166 0.220427 0.009451 -0.025428 -0.539122 -0.022649 6C 2py 0.624082 -0.712157 0.005246 0.088140 1.094159 0.047098 6C 3pz -0.124414 0.034692 0.052768 0.026821 0.334756 -0.072450 6C 3px 0.018486 -0.116266 -0.015925 0.026529 0.136908 0.014120 6C 3py 0.168894 -0.058959 -0.051305 -0.051741 -0.392388 -0.017591 6C 1dz2 -0.025109 0.028844 -0.002415 -0.004180 -0.105091 -0.003032 6C 1dxz -0.031631 0.034517 -0.001948 -0.003335 -0.090120 -0.002157 6C 1dyz -0.024752 0.033899 -0.003235 -0.005431 -0.148577 -0.002843 6C 1dx2y2 0.041349 -0.046037 0.001586 0.005821 0.151411 0.002565 6C 1dxy 0.012974 -0.012939 0.000056 0.001383 0.010661 0.000159 6C 2dz2 -0.125049 0.134452 0.007565 -0.016326 -0.201647 -0.011317 6C 2dxz -0.304255 0.338567 0.002225 -0.037730 -0.388683 -0.009012 6C 2dyz 0.199578 -0.223415 -0.002735 0.010332 0.080741 0.001852 6C 2dx2y2 0.384836 -0.416668 -0.005776 0.040256 0.494469 0.016936 6C 2dxy 0.263522 -0.295504 0.002354 0.027285 0.283286 0.001070 6C 1f0 0.069988 -0.073724 -0.000436 0.006676 0.065717 0.000911 6C 1f+1 0.013343 -0.018187 0.001904 0.004947 0.124513 0.003212 6C 1f-1 0.037763 -0.039425 -0.000914 0.002868 0.011838 0.000598 6C 1f+2 0.044823 -0.046339 -0.002114 0.002611 -0.018457 -0.000261 6C 1f-2 0.036340 -0.031970 -0.003246 -0.001949 -0.105660 -0.002861 6C 1f+3 -0.023994 0.018816 0.001929 0.003165 0.131964 0.005017 6C 1f-3 -0.027467 0.032724 -0.001369 -0.006881 -0.129283 -0.003750 7C 1s -0.005792 -0.016895 0.310868 0.339778 -0.076255 0.901819 7C 2s 0.007984 0.022684 -0.419768 -0.459183 0.103095 -1.219238 7C 3s -0.020642 -0.036815 0.491065 0.563881 -0.119875 1.278157 7C 4s 0.045923 0.072892 0.118396 0.043861 0.055900 0.077767 7C 5s 0.150734 -0.003582 -0.169513 -0.154338 -0.156242 1.377266 7C 1pz -0.000956 -0.000614 0.034077 0.038070 -0.002319 -0.020132 7C 1px -0.000479 -0.000254 0.003199 0.004785 -0.001473 -0.005886 7C 1py 0.000725 -0.000950 0.020290 0.022927 0.005683 -0.015314 7C 2pz -0.000343 0.029953 -0.828546 -0.893805 0.111389 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-0.000732 0.000001 -0.004040 -0.005548 0.069735 7C 1f+1 0.002099 -0.000477 0.035831 0.032452 -0.011334 0.150409 7C 1f-1 0.003843 0.001712 -0.079293 -0.098314 -0.000169 0.026257 7C 1f+2 -0.002270 0.000393 -0.007274 -0.001243 0.008113 -0.123477 7C 1f-2 0.000517 0.001185 -0.028140 -0.034601 0.001683 -0.011136 7C 1f+3 -0.000108 0.001133 -0.020146 -0.023579 0.001880 -0.023953 7C 1f-3 0.001816 0.000192 0.034784 0.033620 -0.008509 0.124721 8C 1s 0.958676 -0.959801 -0.026240 0.042076 -0.271216 -0.018321 8C 2s -1.269464 1.271025 0.034866 -0.056008 0.360976 0.024498 8C 3s 1.484115 -1.477367 -0.040258 0.062505 -0.493309 -0.034375 8C 4s 0.864797 -0.928893 -0.020489 0.087205 0.850195 0.033525 8C 5s 1.204396 -1.133786 -0.102943 -0.090968 -1.452092 -0.005258 8C 1pz 0.067531 -0.066867 -0.002229 0.002856 -0.030163 -0.001960 8C 1px -0.022386 0.022102 -0.000058 -0.001420 -0.006466 0.000006 8C 1py -0.035946 0.035514 0.001774 -0.001256 0.024532 -0.000261 8C 2pz -0.019822 0.062921 -0.009595 -0.018683 -0.496162 -0.018386 8C 2px 0.103305 -0.082620 -0.013507 -0.003146 -0.219654 -0.011323 8C 2py 0.054312 -0.110325 0.003333 0.021726 0.621790 0.014140 8C 3pz -0.141267 0.110835 0.009242 0.012357 0.187530 0.024570 8C 3px 0.104793 -0.134994 0.012687 0.009148 0.195899 -0.003463 8C 3py 0.110092 -0.060666 -0.017620 0.000315 -0.254914 0.030834 8C 1dz2 -0.033379 0.033864 0.000452 -0.001098 0.004289 0.002691 8C 1dxz -0.031188 0.030438 0.000245 -0.001596 0.005916 0.000750 8C 1dyz -0.024869 0.025704 0.000697 -0.000322 0.014740 -0.000217 8C 1dx2y2 0.044618 -0.043637 -0.001458 0.002031 -0.007176 0.000556 8C 1dxy 0.056497 -0.055260 -0.001742 0.002610 -0.015789 -0.001176 8C 2dz2 -0.023855 0.021804 0.005577 -0.003482 0.042762 -0.007022 8C 2dxz 0.035588 -0.042737 -0.000494 0.004318 0.103981 0.001258 8C 2dyz 0.062454 -0.051295 -0.005005 -0.005368 -0.054488 0.002159 8C 2dx2y2 0.011620 -0.005333 -0.000488 -0.003947 -0.112784 -0.009045 8C 2dxy -0.004439 0.012495 -0.000467 -0.004544 -0.083818 -0.004633 8C 1f0 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0.054374 -0.702305 9C 2px -0.005676 0.009852 0.055762 0.077335 0.003760 -0.073050 9C 2py -0.007665 0.012323 -0.007286 0.034206 0.040094 -0.391381 9C 3pz 0.013669 -0.019524 -0.127680 -0.225396 -0.015164 0.295004 9C 3px -0.005910 -0.004364 0.141479 0.145801 -0.004821 0.078604 9C 3py -0.015484 -0.016403 0.056487 0.007396 -0.054815 0.225871 9C 1dz2 0.001796 0.000338 -0.021446 -0.027655 0.001986 0.006908 9C 1dxz 0.002964 0.001108 -0.041278 -0.052471 0.000370 0.016434 9C 1dyz 0.001747 0.000060 -0.038684 -0.049527 -0.000954 0.010272 9C 1dx2y2 -0.002400 0.000031 0.036173 0.045936 0.000750 -0.011392 9C 1dxy -0.001028 -0.000169 0.017646 0.021870 0.000846 -0.010419 9C 2dz2 0.003767 -0.009412 -0.004325 -0.018882 -0.016969 0.094931 9C 2dxz -0.002105 -0.001725 0.032989 0.032981 -0.009207 0.091209 9C 2dyz 0.010402 -0.004247 -0.032824 -0.053569 -0.006207 0.097298 9C 2dx2y2 -0.001750 0.000524 -0.030083 -0.027228 0.000966 -0.122311 9C 2dxy 0.001795 -0.001812 -0.001772 -0.002595 0.001314 -0.017490 9C 1f0 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0.042298 6C 3s -0.017804 -0.021257 -0.039647 0.063359 -0.014680 -0.031307 6C 4s 0.117111 0.072590 -0.349464 0.423473 0.039919 -0.251082 6C 5s 0.016621 0.039463 -0.351439 0.025894 0.086823 0.506142 6C 1pz -0.010994 -0.012589 0.007185 -0.012690 -0.000993 0.009778 6C 1px 0.031414 0.037611 0.000976 -0.005940 0.000234 0.008458 6C 1py 0.006168 0.006948 -0.006323 0.014563 -0.004909 -0.015812 6C 2pz -0.145146 -0.073462 0.289016 -0.331176 0.007673 0.120694 6C 2px 0.359544 0.241721 0.117867 -0.152372 0.007432 0.052732 6C 2py 0.098980 0.038940 -0.372132 0.420409 0.007708 -0.139731 6C 3pz 0.023799 0.122232 -0.371348 0.478109 0.119631 -1.104978 6C 3px -0.299792 -0.392818 -0.158402 0.236403 0.074767 -0.656794 6C 3py 0.031378 -0.060065 0.498358 -0.644481 0.002447 1.554010 6C 1dz2 0.009870 0.008929 0.021939 -0.025617 0.009720 0.020605 6C 1dxz -0.015005 -0.011039 0.021167 -0.024406 0.004269 0.017577 6C 1dyz -0.013101 -0.008799 0.028511 -0.034704 -0.003915 0.023847 6C 1dx2y2 -0.013922 -0.012768 -0.030266 0.039746 0.006680 -0.027887 6C 1dxy 0.021285 0.017371 -0.005907 0.005904 0.001855 -0.002462 6C 2dz2 0.059096 0.057103 0.079040 -0.117516 -0.042093 0.034362 6C 2dxz -0.121810 -0.082369 0.182264 -0.234290 -0.010740 0.085707 6C 2dyz -0.085012 -0.073650 -0.009408 0.019575 0.015022 -0.009841 6C 2dx2y2 -0.076841 -0.084528 -0.204079 0.266720 -0.045815 -0.098653 6C 2dxy 0.148307 0.112331 -0.138401 0.167883 -0.019171 -0.067229 6C 1f0 0.007406 0.004395 -0.015188 0.016841 -0.003074 -0.004190 6C 1f+1 -0.004247 -0.004087 -0.014084 0.014067 -0.004884 -0.003816 6C 1f-1 0.009830 0.006454 -0.007690 0.010313 -0.006550 -0.005132 6C 1f+2 0.000633 -0.000078 -0.004959 0.009413 0.005658 -0.002260 6C 1f-2 -0.022454 -0.016925 0.011296 -0.009788 -0.002772 0.003202 6C 1f+3 -0.006136 -0.003672 -0.012080 0.012694 -0.000197 -0.005230 6C 1f-3 0.001406 0.003022 0.014379 -0.016383 -0.003573 0.004500 7C 1s -0.000685 0.000957 -0.024088 0.000930 0.033143 0.019742 7C 2s 0.001274 -0.002180 0.052264 -0.002131 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0.000115 -0.000044 3C 1f-1 0.000467 0.000464 0.000012 0.000040 -0.000004 -0.000066 3C 1f+2 0.002157 0.002097 0.000032 0.000056 -0.000243 0.000100 3C 1f-2 0.003681 0.003586 0.000030 0.000013 -0.000727 0.000479 3C 1f+3 -0.000774 -0.000743 -0.000017 -0.000006 0.000099 0.000045 3C 1f-3 0.000539 0.000521 0.000008 0.000043 -0.000142 0.000088 4C 1s -0.000984 -0.000050 0.001548 0.000181 0.031121 0.036964 4C 2s -0.002118 -0.000105 0.003372 0.000397 0.067759 0.080580 4C 3s 0.003346 0.000358 -0.005811 -0.001245 -0.110239 -0.131720 4C 4s 0.003081 -0.001299 -0.006384 0.001553 -0.160156 -0.187917 4C 5s 0.008961 0.000576 -0.003009 0.003524 -0.009387 -0.037002 4C 1pz -0.007680 -0.000624 -0.002899 -0.000037 0.013255 0.023902 4C 1px -0.001363 -0.000262 0.003472 -0.000887 0.001776 0.003634 4C 1py -0.005111 0.000186 0.000068 -0.000276 0.008320 0.014335 4C 2pz -0.002497 -0.000267 -0.002230 -0.000637 0.020787 0.027481 4C 2px -0.000422 -0.000298 0.001855 -0.001058 0.003090 0.004487 4C 2py -0.001675 0.000326 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0.002307 4C 1f-1 -0.000066 -0.000001 0.000035 -0.000059 0.002022 0.002341 4C 1f+2 -0.000000 -0.000056 -0.000128 0.000002 -0.002223 -0.002456 4C 1f-2 -0.000059 -0.000045 0.000029 -0.000055 0.000254 0.000345 4C 1f+3 -0.000038 0.000032 -0.000036 -0.000061 -0.000055 -0.000075 4C 1f-3 0.000042 0.000009 0.000102 -0.000052 0.001604 0.001696 5C 1s 0.015222 0.014425 0.001524 0.000364 0.036366 -0.031695 5C 2s 0.032672 0.030955 0.003317 0.000793 0.079172 -0.069096 5C 3s -0.051458 -0.048842 -0.005781 -0.002134 -0.129028 0.113525 5C 4s -0.055043 -0.051278 -0.006500 0.002794 -0.186451 0.158414 5C 5s 0.003942 0.009200 -0.005621 0.004268 -0.014490 0.033373 5C 1pz 0.047291 0.046592 -0.002321 0.000092 0.014966 -0.019908 5C 1px 0.027782 0.027370 0.003063 -0.001487 0.011257 -0.013410 5C 1py -0.059545 -0.058643 0.001715 0.000108 -0.020576 0.024841 5C 2pz 0.025311 0.025804 -0.002748 -0.000103 0.018548 -0.019894 5C 2px 0.014461 0.014381 0.002165 -0.000025 0.012576 -0.012117 5C 2py -0.031592 -0.032116 0.001634 -0.000027 -0.024956 0.024101 5C 3pz -0.009242 -0.010714 -0.000115 0.003814 -0.020100 0.017325 5C 3px -0.007193 -0.010187 0.006872 -0.000240 -0.007769 0.008069 5C 3py 0.012496 0.014591 -0.003097 -0.007886 0.025723 -0.022804 5C 1dz2 -0.000623 -0.000644 -0.000014 0.000045 0.001261 -0.000833 5C 1dxz -0.002103 -0.002101 0.000188 -0.000034 0.001356 -0.000677 5C 1dyz 0.002089 0.001964 0.000237 -0.000014 0.001845 -0.001614 5C 1dx2y2 0.002101 0.002129 0.000021 -0.000030 -0.002303 0.001321 5C 1dxy 0.002062 0.002039 -0.000248 0.000135 -0.000396 -0.000092 5C 2dz2 -0.000445 -0.000775 -0.000068 -0.000622 0.002527 -0.001900 5C 2dxz -0.001334 -0.001984 0.000633 0.000048 0.000168 0.000425 5C 2dyz 0.003333 0.003646 -0.000284 -0.000271 0.006813 -0.005923 5C 2dx2y2 0.002427 0.003113 -0.000612 0.000702 -0.001965 0.000864 5C 2dxy 0.000953 0.001415 0.000136 -0.000935 0.002731 -0.002615 5C 1f0 -0.000808 -0.000831 0.000023 0.000061 -0.000297 0.000356 5C 1f+1 0.000071 -0.000024 0.000098 -0.000097 0.001911 -0.001449 5C 1f-1 -0.000538 -0.000542 0.000084 0.000008 -0.000625 0.000595 5C 1f+2 -0.000678 -0.000671 0.000031 -0.000050 -0.001337 0.001059 5C 1f-2 -0.000835 -0.000719 -0.000147 0.000026 -0.002683 0.002159 5C 1f+3 0.000470 0.000338 0.000100 -0.000137 0.002572 -0.002016 5C 1f-3 0.000136 0.000240 -0.000074 -0.000032 -0.001693 0.001267 6C 1s 0.014849 -0.014817 -0.000465 -0.001435 0.036427 -0.031157 6C 2s 0.031871 -0.031796 -0.001014 -0.003124 0.079298 -0.067924 6C 3s -0.050153 0.050144 0.002606 0.005403 -0.128975 0.111643 6C 4s -0.053829 0.052749 -0.002803 0.006172 -0.187682 0.155393 6C 5s 0.003373 -0.009110 -0.003330 0.005293 -0.015918 0.033749 6C 1pz -0.046056 0.047751 -0.000044 -0.002208 -0.016283 0.019865 6C 1px -0.027154 0.028241 -0.001357 0.002997 -0.007381 0.012243 6C 1py 0.058000 -0.060130 0.000235 0.001598 0.021410 -0.024697 6C 2pz -0.024589 0.026409 -0.000392 -0.002561 -0.019261 0.019587 6C 2px -0.014253 0.014869 0.000028 0.002184 -0.010394 0.011831 6C 2py 0.030702 -0.032877 0.000186 0.001541 0.025251 -0.023797 6C 3pz 0.008650 -0.010767 0.003934 0.000095 0.018258 -0.016878 6C 3px 0.007333 -0.010547 0.000267 0.006768 0.011452 -0.008250 6C 3py -0.011896 0.014701 -0.008497 -0.002806 -0.024629 0.022306 6C 1dz2 -0.000623 0.000679 -0.000042 0.000010 0.001353 -0.000830 6C 1dxz -0.002027 0.002130 0.000027 -0.000193 0.001263 -0.000642 6C 1dyz 0.002048 -0.002032 -0.000000 -0.000218 0.001743 -0.001554 6C 1dx2y2 0.002057 -0.002201 0.000021 -0.000003 -0.002464 0.001332 6C 1dxy 0.001985 -0.002061 -0.000137 0.000237 -0.000223 -0.000139 6C 2dz2 -0.000498 0.000861 0.000640 0.000112 0.002385 -0.001754 6C 2dxz -0.001202 0.001939 -0.000123 -0.000545 0.000473 0.000326 6C 2dyz 0.003342 -0.003811 0.000352 0.000121 0.007268 -0.005917 6C 2dx2y2 0.002445 -0.003255 -0.000658 0.000452 -0.001641 0.000746 6C 2dxy 0.000791 -0.001321 0.001052 -0.000112 0.002197 -0.002393 6C 1f0 0.000753 -0.000825 0.000073 0.000029 0.000229 -0.000278 6C 1f+1 -0.000056 -0.000036 -0.000104 0.000089 -0.001904 0.001383 6C 1f-1 0.000517 -0.000548 0.000013 0.000077 0.000624 -0.000571 6C 1f+2 0.000685 -0.000706 -0.000053 0.000010 0.001400 -0.001110 6C 1f-2 0.000849 -0.000770 0.000026 -0.000148 0.002753 -0.002177 6C 1f+3 -0.000430 0.000324 -0.000150 0.000082 -0.002551 0.001899 6C 1f-3 -0.000119 0.000238 -0.000046 -0.000065 0.001737 -0.001271 7C 1s -0.000995 0.000074 -0.000278 -0.001473 0.031181 0.036412 7C 2s -0.002142 0.000155 -0.000610 -0.003207 0.067884 0.079378 7C 3s 0.003421 -0.000436 0.001706 0.005523 -0.110119 -0.129740 7C 4s 0.002990 0.001220 -0.001638 0.005826 -0.161804 -0.185105 7C 5s 0.008758 -0.000741 -0.002883 0.003106 -0.011516 -0.037817 7C 1pz 0.007679 -0.000813 -0.000222 -0.002753 -0.014716 -0.024398 7C 1px 0.001508 -0.000304 -0.000707 0.003351 0.002374 -0.001028 7C 1py 0.005186 0.000059 -0.000303 0.000097 -0.007431 -0.013635 7C 2pz 0.002517 -0.000327 -0.000839 -0.001936 -0.021373 -0.027345 7C 2px 0.000444 -0.000291 -0.000937 0.001907 -0.000859 -0.003450 7C 2py 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0.000206 0.000504 3C 1dxz 0.003623 -0.000120 0.002805 -0.004802 0.003619 0.006135 3C 1dyz -0.004007 -0.000029 0.002712 -0.004181 0.002998 0.005176 3C 1dx2y2 -0.003233 0.000150 -0.000768 0.000808 -0.000568 -0.000994 3C 1dxy -0.004182 0.000004 -0.000810 0.001764 -0.001220 -0.002313 3C 2dz2 0.001367 0.000079 -0.000506 0.000772 -0.000763 -0.001197 3C 2dxz 0.000631 0.000036 -0.001505 0.001080 -0.001020 -0.001327 3C 2dyz 0.001431 0.000086 -0.000453 -0.000142 0.000131 -0.000071 3C 2dx2y2 -0.000565 -0.000049 0.001127 -0.001501 0.001364 0.002284 3C 2dxy 0.000350 0.000050 0.002155 -0.002260 0.001668 0.002684 3C 1f0 -0.000492 0.000061 0.000161 -0.000104 0.000078 0.000127 3C 1f+1 -0.000122 0.000055 0.000190 -0.000258 0.000157 0.000308 3C 1f-1 -0.000125 -0.000115 -0.000477 0.000396 -0.000186 -0.000458 3C 1f+2 0.000214 0.000087 -0.000939 0.001000 -0.000719 -0.001209 3C 1f-2 0.000806 -0.000081 0.000689 -0.000740 0.000564 0.000916 3C 1f+3 -0.000008 -0.000059 -0.000392 0.000309 -0.000181 -0.000326 3C 1f-3 0.000216 0.000049 -0.000687 0.000561 -0.000390 -0.000661 4C 1s -0.001015 -0.048654 -0.001496 -0.000368 0.000907 -0.001102 4C 2s -0.002213 -0.105990 -0.003278 -0.000782 0.001946 -0.002407 4C 3s 0.003616 0.171780 0.005782 0.000625 -0.002422 0.004256 4C 4s 0.005885 0.258886 0.009169 0.007038 -0.011123 0.005417 4C 5s -0.002974 0.009753 -0.003970 -0.005821 0.000538 -0.000308 4C 1pz 0.003379 -0.034332 0.041762 0.039006 -0.052188 0.024226 4C 1px 0.003349 -0.000885 -0.097747 -0.070131 0.079504 -0.053104 4C 1py -0.007030 -0.018695 -0.024174 -0.022219 0.031126 -0.013164 4C 2pz 0.001877 -0.035968 0.024527 0.023210 -0.032768 0.014249 4C 2px 0.002245 -0.004229 -0.061959 -0.047828 0.057049 -0.037408 4C 2py -0.006146 -0.021954 -0.018810 -0.020128 0.029412 -0.012131 4C 3pz 0.010185 0.029711 0.007203 0.002311 0.001451 0.007242 4C 3px 0.004011 -0.000354 -0.012929 -0.005035 -0.000971 0.001057 4C 3py -0.004006 0.016363 -0.002665 -0.003287 0.005723 0.004280 4C 1dz2 0.000110 0.000027 0.000591 -0.000360 0.000496 -0.000293 4C 1dxz 0.000098 -0.001981 -0.001063 0.000215 -0.000708 0.000171 4C 1dyz -0.000060 0.001580 0.000140 0.000100 -0.000218 0.000065 4C 1dx2y2 0.000133 0.002849 -0.000168 -0.000016 -0.000072 -0.000357 4C 1dxy -0.000004 0.001802 -0.000595 0.000312 -0.000433 0.000598 4C 2dz2 0.001627 0.005054 -0.004874 -0.003213 0.003000 -0.002479 4C 2dxz 0.000684 -0.001014 0.009036 0.008137 -0.009076 0.004652 4C 2dyz -0.000540 0.009315 0.000751 0.001931 -0.002879 0.000680 4C 2dx2y2 0.001161 0.001199 -0.001472 -0.001654 0.002179 -0.002233 4C 2dxy 0.000401 0.003531 0.006103 0.005201 -0.004500 0.004042 4C 1f0 0.000093 -0.001716 -0.000480 0.000038 -0.000151 0.000156 4C 1f+1 -0.000130 -0.002889 0.000287 -0.000208 0.000289 -0.000215 4C 1f-1 -0.000021 -0.002983 0.000389 0.000400 -0.000657 0.000280 4C 1f+2 0.000254 0.003039 0.001650 0.001389 -0.001979 0.000918 4C 1f-2 0.000236 -0.000448 0.000099 -0.000220 0.000379 -0.000271 4C 1f+3 -0.000282 0.000020 0.001297 0.000587 -0.000579 0.000722 4C 1f-3 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0.002539 -0.001418 4C 2dyz 0.000095 0.002146 -0.001481 -0.003399 0.003469 -0.004559 4C 2dx2y2 0.001550 0.001450 0.002003 -0.000834 -0.004629 0.000649 4C 2dxy -0.001391 0.001909 -0.000996 -0.001706 0.001897 -0.001944 4C 1f0 -0.001842 -0.001001 -0.001123 0.001071 0.002328 0.000274 4C 1f+1 0.000548 -0.001411 0.000324 0.002513 -0.001142 0.001807 4C 1f-1 -0.000054 0.000579 -0.000054 -0.001029 0.000277 -0.000880 4C 1f+2 -0.001543 0.000224 -0.000722 -0.000970 0.001708 -0.000988 4C 1f-2 -0.001975 -0.000082 -0.000453 -0.000251 0.001389 -0.000707 4C 1f+3 0.002721 0.000959 0.001204 -0.000785 -0.003050 0.000131 4C 1f-3 -0.000310 -0.001551 0.000079 0.002327 -0.000237 0.001649 5C 1s 0.000898 -0.002759 -0.005511 0.000093 0.000160 -0.003839 5C 2s 0.001960 -0.006020 -0.012014 0.000223 0.000429 -0.008510 5C 3s -0.003375 0.008908 0.018715 -0.001431 -0.003206 0.019049 5C 4s -0.007659 0.031406 0.049472 0.004884 0.017606 0.002934 5C 5s -0.006575 0.003523 -0.008857 -0.000782 -0.016402 -0.029117 5C 1pz 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0.030014 7C 1pz 0.065067 -0.083944 -0.008683 -0.131338 0.072127 0.128018 7C 1px 0.078011 -0.009967 -0.027497 -0.022294 0.089632 0.038834 7C 1py -0.082571 -0.083374 0.044380 -0.118234 -0.076721 0.072582 7C 2pz 0.051665 -0.060966 -0.008619 -0.096420 0.053891 0.081395 7C 2px 0.061169 -0.009761 -0.020727 -0.016912 0.065519 0.026818 7C 2py -0.073831 -0.065298 0.039515 -0.090978 -0.072567 0.043638 7C 3pz 0.007521 -0.010211 -0.000227 -0.005561 0.006221 0.100630 7C 3px 0.007877 -0.002129 -0.002084 -0.003264 0.015431 0.017196 7C 3py -0.025433 -0.013891 0.006448 -0.010039 -0.015625 0.063673 7C 1dz2 -0.000518 0.000008 -0.000224 0.000026 0.001141 -0.000182 7C 1dxz -0.001348 0.000387 0.001117 0.000737 -0.002604 -0.000486 7C 1dyz 0.000314 0.001057 -0.000266 0.001731 -0.000222 -0.000762 7C 1dx2y2 -0.000668 0.000057 0.000208 0.000309 -0.000228 -0.000405 7C 1dxy -0.000765 0.000783 0.000674 0.001370 -0.001822 -0.000714 7C 2dz2 -0.002270 -0.000252 -0.000910 0.001166 0.000240 -0.002233 7C 2dxz -0.001524 0.000935 0.000942 0.001897 -0.002779 -0.001150 7C 2dyz -0.000641 0.002504 0.001059 0.003389 -0.003641 -0.004626 7C 2dx2y2 0.000763 0.001021 -0.001646 0.000784 0.003985 0.000397 7C 2dxy -0.000950 0.002766 0.000785 0.002504 -0.001569 -0.001725 7C 1f0 0.001710 0.000789 -0.001104 0.001072 0.002313 -0.000372 7C 1f+1 -0.000697 0.001597 0.000106 0.002474 -0.001134 -0.001789 7C 1f-1 0.000172 -0.000612 0.000025 -0.000969 0.000303 0.000881 7C 1f+2 0.001701 -0.000389 -0.000601 -0.000800 0.001791 0.000999 7C 1f-2 0.001939 -0.000017 -0.000343 -0.000097 0.001384 0.000667 7C 1f+3 -0.002803 -0.000747 0.001179 -0.000873 -0.003173 -0.000023 7C 1f-3 0.000066 0.001668 -0.000067 0.002386 -0.000293 -0.001645 8C 1s 0.000188 -0.002122 0.002854 0.000261 0.000660 -0.001276 8C 2s 0.000336 -0.004344 0.005827 0.000534 0.001260 -0.002485 8C 3s -0.000761 0.008584 -0.011143 -0.001455 -0.004030 0.005295 8C 4s 0.001799 -0.008722 0.011304 0.004109 0.014984 -0.010640 8C 5s -0.008236 0.040609 -0.026552 -0.003143 -0.015907 0.142468 8C 1pz 0.033775 0.053118 -0.058274 0.009712 -0.016160 0.042330 8C 1px -0.021550 0.042604 -0.026475 0.011036 -0.048784 0.032203 8C 1py 0.047109 -0.057697 0.099570 0.030135 0.034282 -0.064701 8C 2pz 0.024558 0.040414 -0.040939 0.006703 -0.017148 0.031482 8C 2px -0.013904 0.031831 -0.023335 0.004972 -0.033984 0.026261 8C 2py 0.036375 -0.043409 0.070940 0.021711 0.031728 -0.047951 8C 3pz 0.008125 0.011436 -0.021264 0.002610 -0.003690 -0.005630 8C 3px -0.005150 0.008061 -0.005331 0.002747 -0.018935 -0.002947 8C 3py 0.012132 -0.013939 0.034279 0.010260 0.012268 -0.000855 8C 1dz2 -0.001146 -0.000497 0.000183 -0.000451 0.000064 -0.000279 8C 1dxz 0.001245 -0.001521 0.003709 0.001559 0.000195 -0.002034 8C 1dyz -0.001470 0.003511 -0.003475 0.000071 -0.003065 0.002940 8C 1dx2y2 -0.000157 0.001819 -0.002147 -0.000053 -0.001096 0.001581 8C 1dxy 0.001059 0.002451 -0.003144 -0.000043 -0.000568 0.002053 8C 2dz2 -0.002600 -0.001368 -0.000041 -0.001033 0.000214 -0.000402 8C 2dxz 0.001059 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0.002416 -0.002338 6C 1s 0.001928 0.001235 -0.000543 0.002270 0.000309 0.000459 6C 2s 0.004232 0.002713 -0.001183 0.005088 0.000654 0.001003 6C 3s -0.008123 -0.005220 0.001689 -0.011966 -0.000820 -0.001789 6C 4s -0.004035 -0.001197 0.003537 0.006920 -0.002876 -0.002799 6C 5s 0.015727 0.010530 0.002017 -0.042037 0.013042 0.004903 6C 1pz 0.002978 -0.004201 0.011857 -0.015761 -0.067912 -0.072675 6C 1px -0.060639 -0.114881 -0.007258 -0.006080 -0.007158 -0.010886 6C 1py -0.037490 -0.063363 -0.003022 0.014484 -0.053094 -0.058319 6C 2pz -0.004711 -0.008556 0.007888 -0.007663 -0.055376 -0.060187 6C 2px -0.030236 -0.073269 -0.003614 -0.001573 -0.007990 -0.009989 6C 2py -0.026251 -0.051751 -0.002717 0.004807 -0.039476 -0.046298 6C 3pz 0.002692 -0.000643 0.012245 -0.011337 -0.019791 -0.012486 6C 3px -0.008180 -0.012694 0.002803 -0.011147 -0.001100 0.000498 6C 3py -0.011233 -0.014631 0.001938 0.013408 -0.025665 -0.027956 6C 1dz2 -0.001030 -0.002429 -0.003951 0.000067 0.007979 0.006809 6C 1dxz 0.002412 0.005152 -0.001621 -0.001154 0.004169 0.003666 6C 1dyz 0.001910 0.003406 0.001705 0.000298 -0.002951 -0.002431 6C 1dx2y2 0.002999 0.005350 -0.001894 0.002858 0.003961 0.003749 6C 1dxy -0.003069 -0.005828 -0.002136 0.001956 0.002265 0.001997 6C 2dz2 0.001264 -0.001927 -0.007962 -0.000431 0.014342 0.012222 6C 2dxz -0.000136 0.006875 -0.004787 0.000310 0.008419 0.007376 6C 2dyz -0.000669 0.002663 0.003461 -0.004185 -0.004866 -0.004201 6C 2dx2y2 0.000088 0.004596 -0.005715 0.003766 0.009600 0.007366 6C 2dxy 0.001058 -0.006051 -0.003929 0.000836 0.005454 0.004333 6C 1f0 -0.000814 -0.001685 -0.000931 0.000564 0.001389 0.001178 6C 1f+1 0.000657 0.001524 -0.001052 0.000839 0.002734 0.002559 6C 1f-1 0.001080 0.001626 0.000695 -0.000116 0.000022 0.000348 6C 1f+2 0.001136 0.001749 0.000598 -0.000236 -0.002110 -0.002129 6C 1f-2 -0.000039 0.000887 0.000090 -0.000564 0.000355 0.000377 6C 1f+3 0.001319 0.002979 0.000703 0.000513 -0.001049 -0.000793 6C 1f-3 0.001786 0.002991 -0.000659 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0.000184 0.005153 -0.003622 0.004191 -0.002004 -0.002052 7C 1dyz -0.000289 0.000081 0.003950 -0.004854 -0.000463 0.003110 7C 1dx2y2 0.000402 0.000917 -0.005370 0.006347 0.001348 -0.003801 7C 1dxy 0.000424 0.002717 -0.000682 0.000839 0.000338 -0.000624 7C 2dz2 0.001770 -0.002512 -0.009070 0.011098 -0.001743 -0.005465 7C 2dxz -0.003894 0.006174 -0.006818 0.007189 -0.002474 -0.003232 7C 2dyz 0.000606 0.000251 0.008621 -0.009089 0.004081 0.005765 7C 2dx2y2 0.000475 0.003024 -0.013083 0.014657 0.001277 -0.007105 7C 2dxy -0.001992 0.001778 -0.000652 0.000581 0.001743 -0.000280 7C 1f0 -0.000220 -0.000745 -0.001105 0.001257 0.000187 -0.000550 7C 1f+1 0.000425 0.001118 -0.001842 0.002337 0.000409 -0.001389 7C 1f-1 -0.000171 0.000060 0.000195 -0.000215 0.000057 0.000114 7C 1f+2 -0.000063 0.001816 -0.000386 0.000196 -0.000616 0.000105 7C 1f-2 0.000520 0.001769 0.001476 -0.001999 0.000370 0.001567 7C 1f+3 0.000022 0.001311 -0.002136 0.002742 -0.000473 -0.001909 7C 1f-3 0.000037 0.001248 0.002136 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0.010732 0.003065 -0.006719 0.061366 0.052436 0.001357 4C 1px -0.014418 0.008179 -0.000078 0.013915 0.016290 -0.012587 4C 1py 0.002163 0.010722 0.004352 0.046319 0.040550 -0.011084 4C 2pz 0.002271 -0.001221 -0.005120 0.044853 0.052533 0.000423 4C 2px -0.002776 -0.002570 -0.000767 0.010811 0.012871 -0.009344 4C 2py 0.001304 0.003413 0.003450 0.034797 0.038752 -0.008929 4C 3pz -0.001082 0.019137 -0.004943 0.064940 -0.003451 -0.002652 4C 3px 0.013016 -0.000246 0.008537 0.018593 0.006017 -0.010074 4C 3py 0.001623 0.006841 -0.001104 0.047284 0.003351 -0.000823 4C 1dz2 0.000241 -0.000479 0.003005 -0.008610 -0.009521 -0.000939 4C 1dxz 0.000585 -0.000336 -0.003379 -0.006538 -0.006476 0.002362 4C 1dyz 0.000454 -0.000177 -0.003636 -0.006825 -0.007479 0.005264 4C 1dx2y2 -0.000673 0.000060 -0.005902 0.008516 0.009208 0.005693 4C 1dxy 0.000186 -0.000034 0.008182 0.003490 0.004056 -0.011987 4C 2dz2 -0.000270 0.001783 0.006060 -0.015198 -0.017639 -0.002619 4C 2dxz 0.004278 -0.001482 -0.007411 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1f+1 -0.000294 -0.000694 0.000365 -0.000317 0.000241 0.001020 2C 1f-1 -0.000004 0.000318 -0.000102 -0.000395 -0.000104 -0.000484 2C 1f+2 0.000271 -0.000191 -0.000135 0.000217 0.000066 0.000214 2C 1f-2 -0.000437 -0.000816 0.000631 0.000154 0.000235 0.001232 2C 1f+3 -0.000106 -0.000286 0.000432 -0.000034 -0.000028 0.000393 2C 1f-3 -0.000237 0.000177 0.000126 -0.000409 -0.000099 -0.000112 3C 1s -0.009014 0.002218 -0.005001 0.002476 -0.001096 0.000415 3C 2s -0.020035 0.004912 -0.011144 0.005500 -0.002424 0.000906 3C 3s 0.032957 -0.008040 0.018595 -0.009417 0.004184 -0.001426 3C 4s 0.036254 -0.009464 0.018659 -0.007809 0.001822 -0.001986 3C 5s -0.017062 0.025925 -0.006054 -0.007091 0.022785 0.005822 3C 1pz 0.078192 -0.024722 0.036569 -0.002401 -0.004702 -0.000633 3C 1px 0.043617 0.004413 0.028272 -0.009136 0.030095 -0.010045 3C 1py -0.077088 0.024771 -0.043033 0.032168 -0.000853 -0.000792 3C 2pz 0.059762 -0.017595 0.027109 -0.002326 -0.003542 0.000512 3C 2px 0.034143 0.003203 0.020134 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0.000150 3C 1f+1 0.000300 -0.000111 0.000549 -0.000073 -0.000122 -0.000157 3C 1f-1 -0.000164 -0.000289 -0.000073 0.000326 -0.000472 0.000068 3C 1f+2 -0.000276 -0.000424 -0.000197 0.000057 -0.000559 0.000249 3C 1f-2 -0.000544 0.000559 -0.000294 0.000128 0.000567 -0.000173 3C 1f+3 0.000727 -0.000401 0.000033 -0.000299 -0.000192 0.000334 3C 1f-3 -0.000492 -0.000464 -0.000355 -0.000181 -0.000632 0.000393 4C 1s 0.002320 -0.000358 -0.002122 0.004520 0.001244 0.001941 4C 2s 0.005142 -0.000823 -0.004708 0.010015 0.002760 0.004313 4C 3s -0.006943 0.002171 0.006501 -0.013683 -0.004763 -0.008119 4C 4s -0.020589 -0.002631 0.017761 -0.039336 -0.005068 -0.005041 4C 5s -0.021544 -0.001750 0.025953 -0.024421 -0.005854 -0.004050 4C 1pz 0.043052 -0.021886 -0.020368 0.072869 0.019562 0.013067 4C 1px 0.032802 0.031342 -0.013139 -0.003716 -0.020090 -0.010351 4C 1py 0.001405 0.009721 -0.040748 0.046749 0.004017 0.005823 4C 2pz 0.036847 -0.016517 -0.016962 0.057535 0.012661 0.011077 4C 2px 0.024738 0.020225 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0.004408 4C 1f+1 0.001129 0.003850 -0.002668 -0.002189 -0.001749 -0.004610 4C 1f-1 -0.000028 -0.001150 -0.000758 0.000473 0.000821 0.001317 4C 1f+2 0.000973 0.001345 -0.001750 -0.000149 -0.000589 -0.002102 4C 1f-2 0.002366 0.004357 -0.000594 -0.000623 -0.002352 -0.005300 4C 1f+3 0.000478 0.002844 0.000064 0.000333 -0.001638 -0.003354 4C 1f-3 0.000171 0.000171 0.001270 -0.000637 -0.000486 -0.000652 5C 1s -0.004228 0.001329 -0.002067 0.000831 -0.000462 0.000460 5C 2s -0.009377 0.002928 -0.004582 0.001830 -0.001022 0.001023 5C 3s 0.013632 -0.004064 0.006549 -0.002047 0.001854 -0.002161 5C 4s 0.031826 -0.011262 0.016230 -0.009479 0.000861 0.000565 5C 5s 0.024943 -0.009269 0.017279 0.003814 -0.008059 -0.008206 5C 1pz -0.059067 0.004025 -0.022763 -0.011442 -0.019158 -0.000501 5C 1px -0.027581 0.027421 0.002360 0.001550 0.036408 -0.001951 5C 1py 0.053381 -0.011752 0.043435 -0.034503 0.010050 -0.003041 5C 2pz -0.046718 0.002413 -0.016141 -0.010031 -0.010546 0.000388 5C 2px -0.021679 0.027169 0.001086 0.003104 0.010748 -0.001192 5C 2py 0.041276 -0.009480 0.033127 -0.026886 0.005869 -0.003063 5C 3pz -0.045601 0.011270 -0.034021 0.004752 0.003080 0.000770 5C 3px -0.041549 0.023161 -0.017810 0.010485 0.001392 -0.000074 5C 3py 0.067309 -0.020708 0.038750 -0.021926 -0.002862 0.003942 5C 1dz2 0.005759 -0.004592 -0.002448 -0.005566 -0.003520 0.004122 5C 1dxz 0.006877 0.002256 0.013467 0.002269 0.005854 -0.007009 5C 1dyz -0.005557 0.004296 -0.002736 0.001299 0.004485 -0.000515 5C 1dx2y2 -0.013644 0.007339 -0.005522 0.002390 0.005433 -0.001130 5C 1dxy -0.011813 -0.001716 -0.001133 0.007109 -0.010623 -0.002338 5C 2dz2 0.012163 -0.008301 -0.004495 -0.008397 -0.003535 0.007667 5C 2dxz 0.011037 0.003083 0.021554 0.004938 0.007387 -0.011921 5C 2dyz -0.009398 0.007184 -0.004407 0.001412 0.004187 -0.000147 5C 2dx2y2 -0.022909 0.012313 -0.010001 0.005733 0.005520 -0.000950 5C 2dxy -0.018846 -0.001252 0.000923 0.012452 -0.013653 -0.004311 5C 1f0 0.001509 -0.001503 -0.001587 -0.001227 -0.001408 0.001672 5C 1f+1 0.000367 0.000517 0.001809 0.001717 0.000548 -0.001314 5C 1f-1 0.000076 0.001620 0.001419 0.000481 0.002310 -0.001149 5C 1f+2 -0.000193 0.002786 0.001815 -0.000116 0.004366 -0.001749 5C 1f-2 -0.000136 -0.001703 -0.001440 -0.000305 -0.002197 0.000994 5C 1f+3 0.001412 0.001345 -0.000700 -0.001812 0.003359 0.000342 5C 1f-3 0.000006 0.002693 -0.000264 0.000103 0.004295 -0.000703 6C 1s 0.003961 -0.000816 0.002598 -0.000406 -0.000664 -0.000375 6C 2s 0.008777 -0.001799 0.005745 -0.000889 -0.001485 -0.000827 6C 3s -0.012906 0.001761 -0.008017 0.000970 0.002506 0.000985 6C 4s -0.029407 0.008331 -0.020900 0.004685 0.003439 0.004380 6C 5s -0.029822 0.020687 -0.008843 0.006566 0.011510 -0.008832 6C 1pz -0.058994 0.005064 -0.013584 -0.009858 -0.011153 -0.000480 6C 1px -0.023849 0.026836 -0.024769 -0.009468 0.041978 0.002878 6C 1py 0.050462 -0.013289 0.043694 -0.031479 -0.002385 -0.004109 6C 2pz -0.046695 0.002082 -0.011447 -0.009611 -0.002892 -0.000595 6C 2px -0.015807 0.025020 -0.021314 -0.007774 0.016060 0.002178 6C 2py 0.039097 -0.009120 0.034779 -0.024149 -0.005827 -0.003031 6C 3pz -0.051830 0.015745 -0.020894 0.014709 0.006567 0.002808 6C 3px -0.043959 0.024588 -0.032472 0.004526 0.007316 0.003188 6C 3py 0.065943 -0.023590 0.043011 -0.018464 -0.009003 -0.009577 6C 1dz2 -0.000438 0.002684 -0.007578 -0.003034 0.004274 0.004797 6C 1dxz -0.014058 0.000536 0.000327 0.009417 -0.003292 -0.005856 6C 1dyz 0.004924 -0.004134 0.003951 -0.000595 -0.005696 -0.001209 6C 1dx2y2 0.011900 -0.006864 0.008611 -0.000033 -0.008160 -0.002247 6C 1dxy 0.007001 0.003470 0.009621 0.001550 0.008711 -0.003123 6C 2dz2 -0.002137 0.004568 -0.013440 -0.007024 0.005166 0.008007 6C 2dxz -0.023822 0.001431 0.000639 0.014684 -0.002382 -0.010183 6C 2dyz 0.008081 -0.006832 0.006394 -0.000254 -0.006978 -0.001084 6C 2dx2y2 0.019698 -0.010943 0.015455 -0.001469 -0.011127 -0.004105 6C 2dxy 0.009583 0.004898 0.017327 0.004115 0.009952 -0.005961 6C 1f0 -0.000459 -0.000731 0.001864 0.001844 -0.001413 -0.001697 6C 1f+1 0.002102 -0.000098 -0.001371 -0.001045 0.000355 0.001324 6C 1f-1 0.001284 0.001199 -0.000742 -0.001256 0.002152 0.001120 6C 1f+2 0.001258 0.002277 -0.000571 -0.002086 0.004143 0.001659 6C 1f-2 -0.001282 -0.001278 0.000650 0.001311 -0.002050 -0.000993 6C 1f+3 0.000198 0.001804 0.001783 0.000440 0.003191 -0.000353 6C 1f-3 0.000231 0.002620 -0.000482 0.000133 0.004308 0.000735 7C 1s -0.002204 -0.000703 0.001579 -0.005017 0.000084 -0.001016 7C 2s -0.004892 -0.001543 0.003479 -0.011119 0.000184 -0.002251 7C 3s 0.006507 0.001498 -0.004202 0.015811 -0.000312 0.003472 7C 4s 0.020184 0.007570 -0.017022 0.040017 -0.001834 0.006558 7C 5s 0.016378 0.016854 -0.004649 0.037075 0.005195 -0.004790 7C 1pz 0.049589 -0.010494 -0.026653 0.066660 0.009101 0.001535 7C 1px 0.019708 0.038787 0.012589 0.019276 -0.022236 0.011531 7C 1py -0.001563 0.021416 -0.031361 0.055530 -0.002663 0.005522 7C 2pz 0.040650 -0.006165 -0.019255 0.056191 0.001747 0.003635 7C 2px 0.013493 0.026096 0.012085 0.013420 -0.001968 0.003936 7C 2py -0.001661 0.016599 -0.023910 0.044813 0.000717 0.004336 7C 3pz 0.036105 0.007316 -0.033474 0.075448 0.005577 0.010035 7C 3px 0.013174 0.010628 -0.009269 0.022245 0.005302 -0.024253 7C 3py 0.022537 0.010979 -0.022181 0.060033 0.005711 -0.005289 7C 1dz2 0.004408 0.008226 -0.000182 0.012699 -0.002916 0.007771 7C 1dxz 0.003605 -0.010086 -0.010582 0.006690 0.005419 -0.009325 7C 1dyz 0.005454 0.000370 -0.006702 0.007586 -0.000215 0.000711 7C 1dx2y2 -0.005829 -0.001835 -0.000451 -0.013508 -0.000563 -0.002224 7C 1dxy -0.002905 -0.007847 0.005298 -0.000995 0.004976 -0.007361 7C 2dz2 0.008625 0.011807 0.001063 0.021053 -0.002942 0.011813 7C 2dxz 0.007038 -0.013161 -0.015827 0.012787 0.005615 -0.014500 7C 2dyz 0.008261 0.001722 -0.010764 0.013037 -0.000765 0.001013 7C 2dx2y2 -0.008066 -0.003506 -0.001217 -0.023283 -0.001130 -0.003912 7C 2dxy -0.004392 -0.009752 0.010620 -0.000639 0.006152 -0.011024 7C 1f0 -0.000330 -0.003956 -0.002739 -0.000797 0.001748 -0.004262 7C 1f+1 -0.000879 0.004462 0.002926 0.000034 -0.001837 0.004430 7C 1f-1 0.000120 -0.001126 0.000316 0.000890 0.000694 -0.001050 7C 1f+2 0.000166 0.001740 0.001095 0.000936 -0.000760 0.002081 7C 1f-2 0.000934 0.004867 0.000896 -0.000082 -0.002529 0.005153 7C 1f+3 -0.000055 0.003083 -0.000963 -0.000107 -0.001710 0.003270 7C 1f-3 0.000335 -0.000026 0.000167 -0.001188 -0.000353 0.000520 8C 1s 0.008608 -0.002183 0.005695 -0.001782 -0.000943 -0.000503 8C 2s 0.019139 -0.004833 0.012627 -0.003974 -0.002098 -0.001129 8C 3s -0.031370 0.007535 -0.020883 0.006777 0.003447 0.002063 8C 4s -0.035808 0.011679 -0.022351 0.006221 0.004802 0.000674 8C 5s 0.029486 -0.039880 0.012436 -0.007281 -0.013577 0.010231 8C 1pz 0.076102 -0.024899 0.035778 -0.001153 -0.019361 -0.003929 8C 1px 0.048989 0.001989 0.023801 -0.013585 0.019818 0.006405 8C 1py -0.068306 0.023109 -0.056661 0.019308 0.016205 0.009347 8C 2pz 0.056958 -0.017716 0.027251 -0.000191 -0.014064 -0.003480 8C 2px 0.036711 0.001214 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0.026307 -0.004651 0.007978 0.007457 4C 1dz2 -0.000244 0.003468 -0.001470 0.003073 0.003359 -0.001581 4C 1dxz -0.000408 -0.005438 0.001296 -0.000544 -0.000318 0.000127 4C 1dyz 0.001787 -0.004983 0.002066 0.000391 0.001797 -0.000826 4C 1dx2y2 0.002904 -0.005932 0.001957 -0.002061 -0.002750 0.001255 4C 1dxy -0.005706 0.009047 -0.003617 -0.000547 -0.002397 0.001196 4C 2dz2 -0.001011 0.005239 -0.003510 0.004960 0.006125 0.001214 4C 2dxz -0.000326 -0.008603 0.002260 0.000964 0.003804 0.003517 4C 2dyz 0.003815 -0.009536 0.004245 0.002591 0.002705 0.003926 4C 2dx2y2 0.004998 -0.011277 0.001889 -0.007164 -0.007180 -0.000733 4C 2dxy -0.008992 0.016607 -0.007129 -0.001407 -0.004357 0.003332 4C 1f0 0.000148 0.002032 -0.000319 0.000694 0.000545 -0.001000 4C 1f+1 -0.000271 -0.001890 0.000929 -0.000843 -0.001298 -0.000342 4C 1f-1 0.000762 -0.001236 0.000490 -0.000114 0.000124 -0.001162 4C 1f+2 0.000084 -0.001358 0.000514 -0.000006 -0.000218 0.001232 4C 1f-2 -0.001611 0.001065 -0.001025 -0.000733 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0.020237 -0.005861 6C 4s -0.000220 0.003328 0.027025 0.035997 -0.015787 0.070228 6C 5s -0.004471 0.052627 -0.123529 0.074198 0.177378 -0.339228 6C 1pz -0.120391 0.007910 0.181359 0.097594 0.004985 -0.097500 6C 1px -0.023109 -0.033024 0.020505 0.039842 0.010685 -0.003862 6C 1py -0.102318 -0.001937 0.134107 0.108899 0.021130 -0.071284 6C 2pz -0.118115 0.011517 0.187802 0.109778 0.013896 -0.103261 6C 2px -0.022654 -0.025090 0.029906 0.035293 0.010113 -0.011812 6C 2py -0.099781 -0.006536 0.154101 0.108818 0.021451 -0.075894 6C 3pz -0.144245 0.040720 0.171574 0.106627 0.012667 -0.053894 6C 3px -0.034552 0.009905 0.039425 0.003672 0.004656 0.015423 6C 3py -0.111336 -0.054442 0.112395 0.087936 0.035704 -0.127329 6C 1dz2 -0.001075 0.000380 0.004113 0.004098 0.000940 -0.002899 6C 1dxz -0.002943 -0.005227 0.002095 0.001628 0.000481 -0.000786 6C 1dyz 0.000525 0.000890 -0.001288 -0.001374 0.000304 -0.001001 6C 1dx2y2 -0.001634 0.001773 0.003099 0.000463 -0.000838 -0.002098 6C 1dxy -0.002162 0.006337 0.000422 0.000181 0.000596 -0.000641 6C 2dz2 -0.002778 0.001892 0.006842 0.007146 -0.002211 -0.001957 6C 2dxz -0.006193 -0.008652 0.001859 0.001603 -0.000274 0.002589 6C 2dyz 0.000661 0.002416 -0.003951 -0.002582 0.002131 0.002751 6C 2dx2y2 -0.002308 0.000766 0.004303 0.001851 -0.000473 -0.007104 6C 2dxy -0.004632 0.011833 0.001750 0.000315 0.003089 -0.003616 6C 1f0 -0.000741 -0.000697 0.001030 0.000433 0.000202 -0.000187 6C 1f+1 0.000045 -0.000053 0.001186 0.001112 0.000329 0.000489 6C 1f-1 -0.000431 0.000784 0.000719 0.000997 0.000113 -0.000305 6C 1f+2 0.001015 0.001618 -0.002104 -0.000495 0.000200 0.000762 6C 1f-2 -0.000534 -0.000476 0.000449 -0.000644 0.000060 -0.001240 6C 1f+3 -0.000438 0.000890 -0.000123 0.001217 -0.000017 0.001268 6C 1f-3 -0.000623 0.001785 0.000814 0.000249 0.001057 -0.001127 7C 1s -0.000380 0.002890 0.003515 -0.001762 0.005359 0.002259 7C 2s -0.000831 0.006509 0.008187 -0.003652 0.012051 0.004780 7C 3s 0.000966 -0.015448 -0.026280 -0.000967 -0.025415 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0.000654 0.000404 0.000728 0.000752 7C 2dz2 -0.001550 0.001724 0.003679 0.005087 -0.001666 0.005154 7C 2dxz -0.004038 0.011604 0.001235 0.001181 -0.001286 -0.000608 7C 2dyz 0.000484 0.006188 -0.000051 0.000326 0.001330 -0.004590 7C 2dx2y2 -0.005916 -0.004671 0.002001 -0.001744 -0.001819 0.011000 7C 2dxy 0.004770 0.005643 0.000390 0.001246 0.000884 0.003820 7C 1f0 -0.000146 0.001400 0.000558 -0.000065 0.000040 -0.000170 7C 1f+1 0.000211 -0.001058 0.000951 0.001202 -0.001810 -0.000125 7C 1f-1 0.000375 0.000407 0.000199 0.000330 0.000127 -0.000265 7C 1f+2 0.000826 -0.000838 -0.001147 -0.001207 0.000821 -0.000727 7C 1f-2 0.000252 -0.001640 -0.000954 0.000402 -0.000070 -0.001434 7C 1f+3 -0.001211 -0.000965 0.000895 -0.000173 -0.001305 0.001435 7C 1f-3 0.000228 -0.000070 -0.000282 0.001231 -0.000060 -0.001374 8C 1s -0.000919 0.005366 0.000926 -0.000670 0.000594 -0.002637 8C 2s -0.002033 0.011900 0.001950 -0.001328 0.001399 -0.005866 8C 3s 0.004676 -0.021566 -0.004074 0.001574 -0.004611 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0.002026 -0.008497 3C 2dxy -0.006365 0.010689 -0.003491 0.005830 0.006311 -0.000184 3C 1f0 -0.000142 0.001851 -0.000354 0.001098 0.000235 -0.000163 3C 1f+1 0.000299 0.001548 0.000205 0.001177 0.000437 0.000606 3C 1f-1 -0.000086 -0.002365 -0.000121 -0.001237 0.000792 -0.000740 3C 1f+2 0.001314 0.000394 0.000888 0.000424 0.000436 -0.000131 3C 1f-2 0.001383 -0.000234 0.002207 0.000157 0.000222 0.001091 3C 1f+3 0.000486 -0.000310 0.000546 -0.000062 0.000023 0.000724 3C 1f-3 0.000823 0.001958 -0.000334 0.000762 -0.000689 -0.000616 4C 1s -0.000156 0.001131 0.003019 -0.000912 0.000739 -0.003582 4C 2s -0.000443 0.002477 0.006908 -0.001955 0.001829 -0.007986 4C 3s -0.012275 -0.004681 -0.036361 0.004404 -0.005387 0.017855 4C 4s 0.126810 -0.008549 0.154639 0.006456 0.018518 0.006497 4C 5s 0.085433 -0.020817 0.029273 -0.053445 -0.272035 0.064398 4C 1pz -0.025375 -0.086927 -0.008146 0.057781 -0.028531 -0.026834 4C 1px 0.003216 -0.072841 -0.002149 0.058301 0.006656 0.016805 4C 1py 0.019935 0.160670 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0.000784 -0.001678 -0.001517 -0.001112 4C 1f+2 -0.001044 0.002185 -0.003126 -0.001421 -0.001452 -0.004084 4C 1f-2 0.000661 0.000066 -0.000323 0.000138 0.002365 -0.000463 4C 1f+3 -0.000672 -0.001039 -0.001044 -0.000529 -0.002598 0.000913 4C 1f-3 0.002443 -0.001654 0.003010 0.000881 -0.003517 -0.001160 5C 1s -0.002090 -0.002168 -0.004562 0.001771 -0.000344 -0.000358 5C 2s -0.005696 -0.005889 -0.010797 0.003552 -0.000991 -0.000798 5C 3s 0.032272 0.024729 0.066811 0.001568 0.004116 0.003882 5C 4s -0.159895 -0.088746 -0.209228 -0.034233 -0.011977 -0.035554 5C 5s 1.933481 1.745709 -0.470101 -0.641494 0.099260 0.116273 5C 1pz 0.011888 0.016094 -0.002995 -0.012477 -0.000940 -0.017595 5C 1px 0.010339 0.004578 0.000674 -0.000794 -0.014606 -0.004511 5C 1py -0.008574 -0.001230 -0.016962 -0.003131 -0.002491 -0.019508 5C 2pz 0.000543 -0.038212 -0.019456 0.064035 -0.036069 0.009744 5C 2px -0.006025 -0.006247 -0.012562 0.018041 0.102950 0.003292 5C 2py 0.033533 -0.000040 0.005651 -0.085162 -0.002190 0.012707 5C 3pz -0.331013 0.042380 0.058804 0.784243 0.012774 -0.338444 5C 3px -0.374657 -0.065116 0.201710 0.492693 0.170338 -0.122682 5C 3py 0.223497 0.463713 -0.190133 -1.170862 -0.028659 -0.033836 5C 1dz2 0.006136 0.000963 -0.000615 -0.001131 0.000552 -0.000111 5C 1dxz 0.003792 0.001136 0.000137 -0.002144 -0.001356 -0.001767 5C 1dyz 0.005816 0.006626 -0.002458 0.000006 0.000092 0.001014 5C 1dx2y2 -0.002942 -0.005741 0.000479 0.002712 0.000471 -0.000822 5C 1dxy 0.000414 -0.000346 -0.001227 0.001465 -0.001642 -0.000955 5C 2dz2 0.001460 0.008158 0.007327 -0.020176 -0.017851 -0.002183 5C 2dxz 0.003898 0.006106 0.016926 -0.031010 0.003627 0.014373 5C 2dyz -0.012029 -0.023311 0.009683 0.012220 0.008161 0.000877 5C 2dx2y2 -0.032833 -0.003414 -0.014113 0.042799 0.026283 -0.003950 5C 2dxy -0.004192 0.002026 -0.011038 0.019653 -0.010294 0.002760 5C 1f0 0.000464 0.000493 0.001236 -0.001628 0.001449 0.000926 5C 1f+1 0.002210 0.001660 0.002531 -0.001202 -0.002099 -0.000188 5C 1f-1 0.000514 0.001248 -0.000637 -0.001488 -0.000182 0.002759 5C 1f+2 0.001238 -0.000343 -0.001205 -0.001221 -0.000314 -0.001837 5C 1f-2 -0.002061 -0.000652 -0.002159 0.001005 -0.003025 0.000929 5C 1f+3 0.002706 0.001343 0.002690 -0.000938 -0.002786 0.001176 5C 1f-3 -0.001789 0.000165 -0.003553 0.001018 0.000836 -0.000454 6C 1s 0.002418 0.002218 -0.004852 0.001714 0.000470 -0.000243 6C 2s 0.006429 0.005987 -0.011460 0.003408 0.000829 -0.000529 6C 3s -0.033831 -0.023990 0.068205 0.002314 0.000121 0.002655 6C 4s 0.158216 0.083401 -0.207973 -0.037348 -0.014733 -0.031604 6C 5s -1.940359 -1.765508 -0.456378 -0.627873 0.108422 0.128782 6C 1pz 0.011957 0.016640 0.003229 0.010315 0.000251 0.017349 6C 1px 0.010005 0.003896 -0.002903 0.007006 0.015008 0.004200 6C 1py -0.008486 -0.001018 0.016942 0.005078 -0.000269 0.018127 6C 2pz -0.001050 -0.038419 0.021853 -0.065449 0.034664 -0.010078 6C 2px -0.006065 -0.005966 0.008175 -0.014019 -0.101376 -0.004235 6C 2py 0.035252 0.000796 -0.006143 0.087006 0.000720 -0.013616 6C 3pz -0.338002 0.032272 -0.064428 -0.783951 -0.013474 0.346245 6C 3px -0.376165 -0.076892 -0.206839 -0.499765 -0.165080 0.128224 6C 3py 0.234476 0.482012 0.182636 1.170968 0.020362 0.019048 6C 1dz2 -0.006036 -0.001044 -0.000504 -0.001342 0.000477 -0.000181 6C 1dxz -0.003581 -0.001022 -0.000054 -0.001751 -0.001485 -0.001846 6C 1dyz -0.005912 -0.006699 -0.002478 0.000406 0.000130 0.001010 6C 1dx2y2 0.002712 0.005767 0.000233 0.003130 0.000442 -0.000852 6C 1dxy -0.000711 0.000247 -0.001163 0.000729 -0.001727 -0.000927 6C 2dz2 -0.001479 -0.007962 0.007305 -0.020764 -0.018298 -0.002737 6C 2dxz -0.004383 -0.006311 0.017398 -0.030373 0.002931 0.014496 6C 2dyz 0.012073 0.023092 0.009880 0.013008 0.007473 0.000655 6C 2dx2y2 0.032785 0.003182 -0.012946 0.043831 0.025885 -0.003986 6C 2dxy 0.005082 -0.002205 -0.012099 0.018181 -0.010155 0.003263 6C 1f0 0.000564 0.000511 -0.001376 0.001633 -0.001422 -0.000902 6C 1f+1 0.002233 0.001611 -0.002412 0.001195 0.002063 0.000221 6C 1f-1 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2C 1dyz -0.000715 -0.001721 0.004131 -0.001366 0.001258 0.006675 2C 1dx2y2 -0.002667 0.001322 -0.003062 0.005873 0.001543 0.001397 2C 1dxy 0.001739 -0.000770 0.000611 -0.002768 -0.003063 0.001286 2C 2dz2 -0.009141 0.025951 -0.025593 0.018444 -0.012410 -0.047022 2C 2dxz 0.036539 0.007623 0.012027 0.032686 -0.003697 -0.038492 2C 2dyz 0.003091 0.038343 -0.036362 0.044626 -0.000518 -0.068219 2C 2dx2y2 -0.018058 -0.009704 0.007864 -0.000963 0.028035 0.046873 2C 2dxy -0.010267 0.011273 -0.026023 -0.015286 0.007329 -0.008081 2C 1f0 -0.000219 -0.001141 0.000503 0.001065 0.000736 0.001755 2C 1f+1 -0.001023 -0.000627 -0.001520 -0.000863 0.000541 0.001835 2C 1f-1 0.000969 0.002565 -0.002893 0.002741 -0.001437 -0.004816 2C 1f+2 -0.000058 0.001898 -0.002156 0.001472 0.000554 -0.005338 2C 1f-2 0.001835 0.000486 0.000029 0.001317 -0.000595 -0.001406 2C 1f+3 0.001567 0.000549 0.001134 0.002986 0.000238 -0.001201 2C 1f-3 -0.001806 0.003370 -0.003448 0.002056 0.001178 -0.005794 3C 1s 0.002905 -0.013261 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0.000720 0.000837 0.000849 -0.001305 -0.006365 3C 1dx2y2 0.000011 0.001218 0.003977 0.001304 -0.000795 -0.002634 3C 1dxy 0.001596 0.005393 0.005339 -0.000033 0.006375 -0.005181 3C 2dz2 -0.004906 0.000211 0.002728 0.004107 -0.014858 -0.009765 3C 2dxz -0.028800 0.022794 0.040554 0.032035 -0.026529 -0.058965 3C 2dyz -0.017974 -0.056861 -0.036234 0.025936 -0.031933 0.063122 3C 2dx2y2 0.017124 -0.020352 -0.024939 -0.005082 0.031745 0.046864 3C 2dxy 0.042253 -0.019934 -0.012886 0.006547 0.042665 0.047216 3C 1f0 0.003546 -0.002035 -0.001110 0.000801 0.004148 0.003964 3C 1f+1 0.001107 0.001733 0.001072 -0.001890 0.002089 -0.002157 3C 1f-1 0.000676 -0.001195 -0.002165 0.000234 0.000771 0.003008 3C 1f+2 0.000482 0.001898 0.000049 -0.002199 0.000827 -0.002250 3C 1f-2 0.001598 0.003749 0.000830 -0.000697 0.003024 -0.005103 3C 1f+3 0.000870 0.005654 0.004169 -0.000347 0.002286 -0.006868 3C 1f-3 -0.000868 0.000604 0.001908 0.002251 -0.001153 -0.001816 4C 1s -0.000063 0.001630 -0.001623 0.002330 0.000292 -0.007945 4C 2s -0.000261 0.003205 -0.002812 0.004802 0.001006 -0.018089 4C 3s -0.002878 0.032801 -0.046497 0.024871 -0.019472 0.042661 4C 4s 0.022807 -0.275405 0.342267 -0.253165 0.117635 0.041726 4C 5s 0.093723 -0.878225 0.711263 -0.758760 0.039478 1.930144 4C 1pz 0.005884 0.021756 -0.045191 0.015160 -0.008488 -0.040351 4C 1px -0.010550 -0.007349 -0.004024 0.013231 -0.010235 -0.012526 4C 1py -0.017323 0.028027 -0.005620 0.020910 -0.005875 -0.010774 4C 2pz -0.008597 0.022636 -0.034964 0.036674 -0.022628 -0.174177 4C 2px 0.128938 -0.010459 0.071045 -0.016049 0.030787 -0.012526 4C 2py 0.046877 0.010382 0.014063 0.025181 -0.006196 -0.084471 4C 3pz 0.141972 0.628094 -1.158093 0.490712 -0.169569 -1.033320 4C 3px 0.145043 -0.011395 0.190162 0.252413 -0.489299 -0.145988 4C 3py -0.001833 0.609158 -0.350485 0.382893 -0.238164 -0.543761 4C 1dz2 -0.001176 0.002389 0.000138 0.000835 -0.000650 0.000543 4C 1dxz 0.001488 0.001842 -0.002260 -0.001737 -0.001903 -0.000045 4C 1dyz 0.000680 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0.000291 0.000959 -0.009574 5C 2s 0.001386 0.003123 0.003658 0.001105 0.002221 -0.021960 5C 3s -0.003199 0.048609 0.039592 -0.023128 -0.009918 0.041942 5C 4s 0.000119 -0.387773 -0.330920 0.120337 0.043770 0.113942 5C 5s 0.193281 -0.830624 -0.630257 0.050011 0.190973 2.642090 5C 1pz -0.011008 0.008778 0.019423 -0.032294 -0.006555 -0.026473 5C 1px 0.015360 0.005201 0.018037 0.002396 -0.009199 -0.016620 5C 1py -0.001801 -0.051930 -0.025028 -0.000580 -0.011332 0.047100 5C 2pz 0.000832 0.016483 0.033753 -0.020223 0.009531 -0.115088 5C 2px -0.130974 -0.006598 -0.010875 0.054270 -0.095500 -0.074268 5C 2py 0.009586 -0.049399 -0.052054 -0.003886 -0.005197 0.154378 5C 3pz -0.104611 0.530823 0.522532 -0.574602 0.131408 -0.611367 5C 3px -0.158391 0.373622 0.536255 0.273813 -0.957245 -0.498596 5C 3py 0.121286 -0.982088 -0.579693 0.264583 -0.099857 0.866531 5C 1dz2 0.001368 0.002072 -0.000384 0.000376 -0.000009 -0.000376 5C 1dxz -0.001553 0.002287 0.000232 -0.003489 -0.001737 -0.001197 5C 1dyz 0.000380 0.000667 0.001104 -0.001027 0.002228 -0.001481 5C 1dx2y2 -0.001143 -0.001592 -0.003863 0.001202 -0.000720 0.001088 5C 1dxy -0.000754 -0.001469 -0.001686 -0.000707 -0.001359 -0.000184 5C 2dz2 0.021246 -0.002078 0.005591 -0.008012 0.001703 0.001047 5C 2dxz -0.004283 0.005863 -0.013799 -0.002839 0.022675 0.030790 5C 2dyz -0.023094 0.026822 0.017368 -0.007017 -0.001521 -0.053798 5C 2dx2y2 -0.036655 0.002551 -0.000418 -0.001196 -0.015424 -0.032702 5C 2dxy 0.018185 -0.004285 0.028025 0.020850 -0.007723 -0.030892 5C 1f0 -0.001502 0.001467 0.000324 -0.000037 0.000489 0.000730 5C 1f+1 0.002709 0.003264 0.003361 -0.001779 0.001457 -0.000496 5C 1f-1 -0.001628 -0.001117 -0.001982 -0.000128 -0.001659 0.001612 5C 1f+2 0.002237 -0.002252 -0.001418 0.001833 0.000521 0.001758 5C 1f-2 0.003175 -0.002950 -0.002462 0.000012 0.001514 0.002168 5C 1f+3 0.003178 0.003376 0.003362 -0.001537 0.000929 -0.001021 5C 1f-3 -0.000035 -0.004568 -0.002396 0.003091 -0.000766 0.000614 6C 1s -0.000199 -0.001853 -0.002060 -0.000176 0.001440 -0.009632 6C 2s -0.000366 -0.003344 -0.003965 -0.000880 0.003312 -0.022094 6C 3s 0.001955 -0.048906 -0.037398 0.024879 -0.003905 0.044120 6C 4s -0.005555 0.392229 0.325015 -0.131290 -0.057040 0.094400 6C 5s 0.184045 0.829563 0.656476 -0.035501 -0.794096 2.481016 6C 1pz 0.008507 0.008342 0.018981 -0.032500 -0.010989 0.025154 6C 1px -0.016466 0.006627 0.018307 0.001596 -0.012048 0.009933 6C 1py 0.002646 -0.051853 -0.024618 -0.001105 -0.001074 -0.048890 6C 2pz -0.002635 0.015131 0.035094 -0.017251 -0.017866 0.116212 6C 2px 0.131415 -0.000735 -0.006178 0.052906 -0.111086 0.034792 6C 2py -0.009484 -0.048262 -0.054853 -0.007611 0.033205 -0.150431 6C 3pz 0.089051 0.524667 0.540744 -0.563292 -0.033346 0.629151 6C 3px 0.154500 0.369144 0.551713 0.284562 -1.058420 0.177651 6C 3py -0.105079 -0.979103 -0.603162 0.243147 0.131711 -0.860669 6C 1dz2 0.001386 -0.002078 0.000395 -0.000386 -0.000042 -0.000223 6C 1dxz -0.001559 -0.002349 -0.000083 0.003616 0.001733 -0.001048 6C 1dyz 0.000444 -0.000491 -0.001344 0.000626 -0.001279 -0.002104 6C 1dx2y2 -0.001346 0.001765 0.003649 -0.001441 0.000829 0.000982 6C 1dxy -0.000774 0.001555 0.001508 0.000533 0.001649 0.000536 6C 2dz2 0.021373 0.002784 -0.004554 0.008376 -0.003061 -0.000119 6C 2dxz -0.004367 -0.006537 0.014348 0.003931 -0.029485 0.023682 6C 2dyz -0.021790 -0.027593 -0.017742 0.007417 0.012617 -0.050572 6C 2dx2y2 -0.037392 -0.003358 -0.001480 0.000566 0.024494 -0.026016 6C 2dxy 0.018193 0.004763 -0.027391 -0.021246 0.013690 -0.027268 6C 1f0 0.001471 0.001555 0.000404 -0.000068 0.000551 -0.000694 6C 1f+1 -0.002766 0.003153 0.003266 -0.001778 0.001345 0.000938 6C 1f-1 0.001656 -0.001024 -0.001997 -0.000198 -0.001224 -0.001980 6C 1f+2 -0.002198 -0.002377 -0.001475 0.001931 0.000901 -0.001477 6C 1f-2 -0.003170 -0.003081 -0.002552 0.000112 0.001953 -0.001487 6C 1f+3 -0.003249 0.003236 0.003263 -0.001504 0.000718 0.001386 6C 1f-3 0.000131 -0.004534 -0.002470 0.003087 -0.000503 -0.000815 7C 1s 0.000647 -0.001675 0.001546 -0.002123 0.001630 -0.007923 7C 2s 0.001333 -0.003296 0.002618 -0.004354 0.003386 -0.018094 7C 3s -0.006355 -0.033403 0.048181 -0.023690 0.006637 0.045047 7C 4s 0.019785 0.280015 -0.347295 0.241640 -0.117003 0.023122 7C 5s 0.086103 0.880923 -0.676864 0.761729 -0.503727 1.886686 7C 1pz -0.003821 0.021173 -0.045247 0.014523 -0.015749 0.040091 7C 1px 0.012379 -0.006347 -0.005389 0.013226 -0.012430 0.005639 7C 1py 0.015819 0.029015 -0.005596 0.020503 -0.007307 0.007657 7C 2pz 0.009508 0.021281 -0.031413 0.040875 -0.064258 0.164309 7C 2px -0.128251 -0.008989 0.066640 -0.014987 0.024345 0.020188 7C 2py -0.048593 0.010280 0.014931 0.027918 -0.029228 0.080296 7C 3pz -0.135248 0.613584 -1.123219 0.526903 -0.464572 0.983992 7C 3px -0.145042 -0.018769 0.198423 0.258773 -0.524839 0.030695 7C 3py -0.006005 0.606807 -0.325575 0.404570 -0.395206 0.478475 7C 1dz2 -0.001108 -0.002509 0.000142 -0.000501 -0.000081 0.000881 7C 1dxz 0.001594 -0.001853 0.002349 0.001861 0.001674 -0.000169 7C 1dyz 0.000634 -0.000176 0.001551 0.000053 0.000440 0.002584 7C 1dx2y2 0.002331 0.000343 -0.003588 0.003259 0.000529 0.000491 7C 1dxy -0.001200 -0.000453 -0.001599 -0.000897 -0.001964 0.000739 7C 2dz2 -0.027982 0.013490 -0.006333 0.004028 0.003022 0.034503 7C 2dxz 0.020487 -0.015154 0.013656 0.017588 -0.042039 0.012699 7C 2dyz -0.009207 0.008695 -0.014834 0.011886 -0.021271 0.039068 7C 2dx2y2 0.012844 0.009043 -0.007568 -0.006998 0.014712 -0.022278 7C 2dxy 0.036913 0.001334 0.001104 0.029678 -0.004279 -0.001754 7C 1f0 -0.000170 0.002201 -0.003529 0.001813 0.000627 0.000451 7C 1f+1 0.000901 0.002302 -0.003083 0.003160 -0.000344 -0.000530 7C 1f-1 0.000944 0.001383 -0.002631 0.001479 -0.001813 0.001401 7C 1f+2 0.002530 -0.002957 0.003350 -0.000417 0.000226 0.000137 7C 1f-2 -0.001876 -0.000575 0.002270 0.000820 0.000535 0.000388 7C 1f+3 0.003243 -0.001190 0.000383 0.000791 -0.000985 0.000216 7C 1f-3 0.004686 0.002957 -0.004107 0.002418 -0.001511 -0.000470 8C 1s 0.002516 0.013342 0.009362 -0.001665 -0.005244 0.011943 8C 2s 0.005195 0.029800 0.020498 -0.004282 -0.010653 0.026532 8C 3s 0.007242 -0.075694 -0.036309 0.024340 -0.005553 -0.075137 8C 4s 0.000068 0.203627 0.083399 -0.039757 -0.055719 0.356728 8C 5s -0.607402 -3.859686 -2.611145 0.851810 1.580110 -5.287409 8C 1pz -0.024619 0.011231 0.012474 0.012075 0.036931 0.008235 8C 1px 0.022359 -0.032817 -0.006288 0.041110 -0.042355 -0.029914 8C 1py -0.002927 0.018964 0.027559 0.028256 0.001220 0.037868 8C 2pz 0.053213 0.024120 0.043620 0.015374 -0.099224 0.065993 8C 2px -0.029694 0.053179 0.003908 -0.078741 0.060074 0.044191 8C 2py -0.038534 -0.042484 -0.070887 -0.052957 0.078776 -0.086872 8C 3pz -0.047994 0.615352 0.569054 0.154718 -0.035475 0.622690 8C 3px -0.077730 -0.262032 -0.160444 0.205286 0.280732 0.167123 8C 3py -0.188323 -0.426354 -0.337840 0.530563 0.540764 -0.498777 8C 1dz2 0.000121 0.000470 -0.000490 0.002451 -0.000867 -0.001420 8C 1dxz 0.001771 0.004208 -0.000412 -0.007363 -0.002991 0.003120 8C 1dyz 0.000103 -0.000861 -0.000800 -0.000722 0.002441 -0.005517 8C 1dx2y2 0.000043 -0.001306 -0.003990 -0.001239 0.001369 -0.002089 8C 1dxy 0.001675 -0.005346 -0.005312 -0.000073 -0.004852 -0.006950 8C 2dz2 -0.004714 -0.000498 -0.002682 -0.004100 0.016470 -0.005510 8C 2dxz -0.027542 -0.023846 -0.042450 -0.032490 0.040541 -0.045303 8C 2dyz -0.019426 0.054887 0.036549 -0.024005 0.015424 0.071097 8C 2dx2y2 0.016585 0.020514 0.025756 0.005721 -0.041740 0.035811 8C 2dxy 0.041592 0.021776 0.014485 -0.006761 -0.052587 0.031747 8C 1f0 -0.003521 -0.002185 -0.001213 0.000837 0.004912 -0.002586 8C 1f+1 -0.001156 0.001671 0.001058 -0.001829 0.001504 0.002734 8C 1f-1 -0.000608 -0.001145 -0.002216 0.000199 0.001483 -0.002654 8C 1f+2 -0.000561 0.001808 0.000170 -0.002046 0.000076 0.002393 8C 1f-2 -0.001760 0.003518 0.000968 -0.000359 0.001440 0.005819 8C 1f+3 -0.000994 0.005568 0.004284 -0.000180 0.000496 0.007136 8C 1f-3 0.000810 0.000685 0.002006 0.002240 -0.001622 0.001121 9C 1s -0.000942 0.009962 -0.008230 0.008326 -0.005542 0.011694 9C 2s -0.001792 0.022235 -0.018741 0.018270 -0.011790 0.025680 9C 3s -0.006467 -0.052659 0.047455 -0.034895 0.017658 -0.067581 9C 4s 0.072193 0.171810 -0.142539 0.126436 -0.033408 0.360149 9C 5s 0.000868 -3.220032 3.162815 -2.728309 1.781877 -5.259957 9C 1pz 0.011545 0.004126 -0.008898 -0.002095 0.016773 -0.029354 9C 1px -0.025620 -0.019033 0.051046 0.024243 0.003505 -0.009978 9C 1py -0.002721 -0.011952 0.006986 -0.022177 -0.009404 -0.018956 9C 2pz -0.056741 0.016173 0.001477 0.035700 -0.070407 0.074371 9C 2px 0.024019 0.037111 -0.072507 -0.036978 -0.000993 0.014349 9C 2py 0.025562 0.039254 -0.031372 0.048791 0.002256 0.034581 9C 3pz 0.104353 0.683024 -0.709860 0.610334 -0.400736 0.636172 9C 3px 0.116659 -0.261123 0.414051 0.184554 0.562703 0.014225 9C 3py -0.211995 -0.001742 -0.210851 -0.126073 -0.257942 0.393603 9C 1dz2 0.000276 0.002183 0.000741 0.002906 -0.001264 0.003433 9C 1dxz 0.000428 0.004425 -0.006921 -0.003687 -0.002741 0.001061 9C 1dyz -0.000787 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0.18381 0.18566 0.19196 0.20268 0.20329 0.21311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.004287 0.001167 0.007448 0.000633 0.002447 -0.000479 0Cr 2s -0.015894 -0.003215 -0.024585 -0.002739 -0.010480 0.002517 0Cr 3s 0.031285 0.010524 0.059878 0.003953 0.015391 -0.002174 0Cr 4s 0.072237 0.005124 0.086988 0.018035 0.061642 -0.018067 0Cr 5s -0.404415 0.070495 -0.159303 0.800587 1.161099 0.257693 0Cr 6s 0.319878 -0.264162 1.042337 -1.337565 -2.112114 0.315523 0Cr 1pz -0.010301 0.001112 -0.003400 -0.003992 0.002970 -0.001637 0Cr 1px 0.024996 -0.005143 -0.013861 -0.007660 -0.009050 -0.013500 0Cr 1py 0.006853 -0.007124 -0.002664 0.009266 -0.010206 0.000560 0Cr 2pz 0.029661 -0.003179 0.009770 0.011351 -0.009095 0.005343 0Cr 2px -0.072819 0.015035 0.040432 0.021853 0.025555 0.039621 0Cr 2py -0.020307 0.020318 0.007596 -0.026195 0.029592 -0.001648 0Cr 3pz 0.013187 -0.002243 0.005086 0.007383 0.001585 -0.002982 0Cr 3px -0.020367 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1Cr 3dxy -0.001172 0.009763 -0.071587 -0.003355 0.016465 -0.035854 1Cr 4pz 0.154792 0.038168 0.170072 -0.148486 0.007573 0.075567 1Cr 4px -0.298148 -0.024551 -0.384444 0.122176 0.217295 0.040169 1Cr 4py -0.057596 -0.058374 -0.096809 0.069848 -0.073974 0.000205 1Cr 4dz2 -0.115171 -0.452255 0.752366 -0.081466 0.888338 0.651397 1Cr 4dxz -0.093461 0.005071 0.035370 0.658677 0.204520 -0.421164 1Cr 4dyz 0.004762 -0.425851 -0.250253 -0.797974 0.648263 0.646899 1Cr 4dx2y2 -0.217609 -0.108593 -0.217075 -0.865623 -0.985189 -0.381409 1Cr 4dxy 0.077636 -0.290481 -0.102527 -0.383758 -0.532152 0.290712 1Cr 1f0 0.001096 0.000868 0.000266 -0.001717 -0.000069 0.000152 1Cr 1f+1 -0.000156 0.000641 -0.001165 0.001843 0.000566 -0.001154 1Cr 1f-1 0.000614 0.001484 0.001317 -0.001298 0.001234 -0.000534 1Cr 1f+2 -0.000550 0.000065 -0.002793 -0.001449 0.001498 0.001891 1Cr 1f-2 0.000014 0.001295 -0.000138 -0.001332 0.001358 -0.000613 1Cr 1f+3 -0.002156 -0.000794 0.000439 0.002621 0.001080 -0.000374 1Cr 1f-3 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0.000681 2C 1dxz 0.004164 0.007355 -0.007712 0.006267 -0.003696 0.010996 2C 1dyz 0.009767 0.003716 -0.002744 -0.001282 -0.003169 0.008294 2C 1dx2y2 0.011956 0.004790 -0.003639 0.000194 0.004795 -0.001556 2C 1dxy -0.006464 -0.005012 -0.000275 -0.002346 -0.003375 -0.001211 2C 2dz2 0.008474 -0.011020 0.040384 -0.006692 0.018686 -0.014374 2C 2dxz -0.006140 0.041043 -0.036145 0.015603 -0.063660 0.038904 2C 2dyz 0.055016 0.049873 0.008583 -0.016890 0.027770 -0.018680 2C 2dx2y2 0.126633 0.085550 -0.046204 -0.035988 0.075268 -0.044259 2C 2dxy -0.046526 -0.040027 0.003752 0.013380 -0.011384 0.009992 2C 1f0 0.005942 0.004660 -0.000727 -0.001666 0.002711 -0.002334 2C 1f+1 0.001598 0.000200 -0.000963 -0.000054 0.002700 -0.002418 2C 1f-1 -0.004095 -0.001389 0.001793 0.001302 -0.002168 -0.000357 2C 1f+2 0.001839 0.000899 0.001535 -0.000455 0.001288 0.002342 2C 1f-2 -0.002767 -0.000059 -0.001788 0.000498 -0.002815 -0.000046 2C 1f+3 0.002949 0.004322 -0.003118 -0.000284 -0.001692 0.000732 2C 1f-3 0.004475 0.002924 0.002436 -0.001342 0.005555 -0.002642 3C 1s 0.001169 -0.001957 0.001364 0.005791 0.000286 0.001239 3C 2s 0.002383 -0.004725 0.003210 0.012136 0.000214 0.001849 3C 3s 0.012271 0.014043 0.006836 0.028594 0.006288 0.007534 3C 4s -0.102264 0.167063 -0.134621 -0.247608 0.018443 -0.015323 3C 5s 0.552802 -1.755684 0.391879 -0.177010 -0.287986 0.648555 3C 1pz -0.022787 0.038330 -0.061122 0.001804 0.022995 0.052361 3C 1px -0.030796 -0.019431 -0.028746 -0.067889 0.003194 0.027248 3C 1py 0.007245 -0.029576 -0.027562 0.023100 -0.034047 -0.018877 3C 2pz -0.024932 -0.024348 -0.015530 -0.091357 -0.007487 0.003542 3C 2px 0.043448 0.064383 0.048819 0.112675 0.023760 -0.003954 3C 2py 0.006476 0.071946 0.051996 0.084355 -0.011592 0.008112 3C 3pz -0.121475 0.129331 -0.303850 0.404159 0.165707 0.559955 3C 3px 0.280361 -1.211627 -0.273597 -0.958269 1.064472 1.198008 3C 3py 0.433106 -0.659535 -0.410420 0.310994 0.106780 -0.778595 3C 1dz2 0.000912 -0.000724 0.002606 -0.000505 0.000439 -0.000280 3C 1dxz 0.002869 -0.010344 -0.009523 -0.002330 0.002263 0.000690 3C 1dyz -0.000386 -0.006451 -0.002608 -0.008763 0.007243 0.013451 3C 1dx2y2 -0.002623 0.001571 -0.003740 -0.000533 0.000944 0.005128 3C 1dxy 0.000161 0.002275 -0.000686 0.006935 0.004598 0.004486 3C 2dz2 0.012749 -0.005834 0.021147 0.005649 -0.001082 -0.009569 3C 2dxz -0.020172 -0.033475 -0.058709 -0.054511 -0.030374 -0.002592 3C 2dyz -0.037374 -0.003890 -0.028791 -0.056417 -0.012195 -0.003764 3C 2dx2y2 -0.017360 0.030086 -0.037925 -0.013685 0.010193 0.017508 3C 2dxy -0.005609 0.049708 -0.022017 0.040495 0.019487 0.038210 3C 1f0 -0.000450 0.003006 -0.002778 0.002109 0.000632 0.001949 3C 1f+1 0.002809 -0.002080 0.002060 0.003027 0.002231 0.000931 3C 1f-1 0.000716 0.000059 -0.000229 0.001883 0.000850 -0.000319 3C 1f+2 0.001145 0.000396 0.002157 0.003671 -0.000090 -0.000795 3C 1f-2 0.002286 -0.001316 0.001379 0.004874 0.000216 -0.000892 3C 1f+3 0.001255 -0.000554 -0.001510 0.001908 0.000111 0.002236 3C 1f-3 -0.002101 -0.000862 -0.004146 -0.002670 -0.001383 0.000333 4C 1s -0.013691 -0.004340 -0.003510 0.005111 0.009689 -0.007912 4C 2s -0.030730 -0.010025 -0.007735 0.011407 0.021598 -0.016907 4C 3s 0.032721 0.013842 -0.000847 -0.000757 -0.062511 0.019878 4C 4s 0.308510 0.055044 0.117514 -0.191849 0.031353 0.128341 4C 5s 1.038603 0.821677 -0.102847 -0.251311 0.517840 -1.083288 4C 1pz -0.015973 -0.018793 0.040782 0.002044 0.000408 -0.036969 4C 1px -0.025641 -0.009847 -0.032159 0.017735 -0.024393 0.008816 4C 1py 0.014992 0.011274 -0.020073 0.001300 0.018253 -0.006590 4C 2pz -0.019664 0.013979 0.159878 -0.005703 -0.001941 -0.053998 4C 2px -0.003038 -0.072385 -0.181444 -0.019972 0.024746 -0.018678 4C 2py -0.010774 -0.007778 -0.010782 -0.010734 0.022110 -0.021909 4C 3pz -0.601836 0.069222 0.294468 0.348178 0.127633 -0.931741 4C 3px -0.281346 -0.460722 -0.134031 -0.293924 -0.068144 -0.106145 4C 3py -0.189061 -0.146476 -0.000491 0.232694 0.037002 -0.417603 4C 1dz2 -0.001983 -0.001491 -0.003528 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0.003482 -0.001971 0.001023 0.000394 7C 1dxz 0.001337 -0.002323 -0.005490 0.001937 -0.002961 -0.002626 7C 1dyz 0.003025 0.001386 0.006960 -0.002027 0.003891 0.002627 7C 1dx2y2 -0.001251 0.001082 0.006774 0.001341 0.001658 -0.001387 7C 1dxy -0.001671 0.005756 0.000843 0.000669 0.000373 -0.002397 7C 2dz2 -0.021236 0.008265 -0.007262 -0.017297 -0.003645 -0.000274 7C 2dxz 0.031993 0.030392 0.020942 0.029000 -0.003774 0.013289 7C 2dyz 0.016099 -0.008752 0.012916 0.020348 -0.004646 -0.017324 7C 2dx2y2 -0.026237 0.030731 -0.000455 -0.009464 0.004384 0.011868 7C 2dxy 0.025126 -0.006463 0.032672 0.040283 0.002327 -0.011563 7C 1f0 -0.001927 0.003248 -0.000714 -0.001351 0.000876 0.000616 7C 1f+1 0.001212 0.001522 0.000971 -0.000060 -0.000316 0.001035 7C 1f-1 0.003768 -0.001370 0.000486 0.002341 0.000199 0.002216 7C 1f+2 -0.002919 0.005273 0.001943 -0.001710 0.000075 0.000865 7C 1f-2 -0.000718 0.000502 -0.000233 0.000661 -0.003111 -0.000461 7C 1f+3 0.001173 0.001992 0.001406 0.000242 -0.001643 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-0.070828 0.001393 3C 1f0 -0.001171 -0.002910 0.001934 0.002439 -0.003249 0.000034 3C 1f+1 -0.005732 -0.000113 -0.003976 -0.002304 -0.004441 0.000244 3C 1f-1 -0.000209 0.001811 -0.000794 -0.001412 -0.000509 -0.001053 3C 1f+2 -0.004774 -0.000332 -0.001591 0.000946 -0.004263 -0.002210 3C 1f-2 -0.008135 -0.004291 0.000904 0.000863 -0.007710 0.000241 3C 1f+3 -0.004445 -0.003076 0.002369 0.001568 -0.002556 -0.000860 3C 1f-3 0.002837 0.000074 0.002150 0.002969 0.003306 -0.002547 4C 1s -0.011840 -0.006684 -0.000310 -0.002227 0.003838 0.005208 4C 2s -0.026628 -0.013648 -0.000951 -0.004480 0.008574 0.011556 4C 3s 0.038377 -0.060788 0.007827 -0.047138 -0.001966 0.003159 4C 4s 0.177623 0.691829 -0.027517 0.391622 -0.117288 -0.249896 4C 5s 0.444751 -0.632850 0.873441 0.002352 0.057921 -0.082289 4C 1pz 0.024757 0.028048 0.035351 -0.022040 -0.001139 -0.063708 4C 1px -0.006269 0.018661 -0.034891 0.028786 -0.008493 -0.005886 4C 1py 0.025472 0.021406 -0.001951 0.054033 0.020564 0.000655 4C 2pz 0.028238 0.092539 -0.001045 0.070083 -0.116735 -0.195699 4C 2px 0.068565 0.145019 0.020820 0.041744 0.015302 0.122493 4C 2py 0.066155 0.151359 -0.070283 0.148251 0.047086 0.015541 4C 3pz 0.538239 0.985520 -0.143488 0.326618 -0.199183 -0.888734 4C 3px -0.109115 0.572532 -0.100982 1.190162 -0.151852 1.146157 4C 3py 0.150301 0.707929 -0.127839 0.351517 -0.489973 -0.373963 4C 1dz2 -0.000057 -0.002338 0.002435 -0.001768 -0.000188 0.005457 4C 1dxz 0.004170 -0.002865 0.001464 0.000559 -0.001678 -0.004476 4C 1dyz -0.008137 -0.000410 -0.001917 -0.001425 0.001757 0.005889 4C 1dx2y2 -0.008025 0.001007 0.005425 -0.000234 -0.001730 0.004060 4C 1dxy -0.009588 0.001313 0.005248 -0.003407 -0.002560 0.002885 4C 2dz2 -0.038555 -0.012856 -0.003694 -0.006297 -0.009473 0.001450 4C 2dxz 0.032685 0.004552 0.006275 -0.050218 0.035460 0.040872 4C 2dyz -0.020872 0.004983 0.038464 -0.000074 0.009446 -0.005938 4C 2dx2y2 -0.013175 0.065826 -0.017117 0.028082 -0.034165 -0.000686 4C 2dxy 0.006964 0.050929 0.017355 0.021411 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-0.033779 0.000046 0.046001 0.072202 5C 1f0 0.000422 -0.001052 -0.001292 0.000576 0.000118 -0.002102 5C 1f+1 -0.000139 -0.007858 0.001244 0.000201 0.002403 0.004202 5C 1f-1 -0.001338 -0.002361 0.002189 0.000507 -0.003065 -0.002821 5C 1f+2 -0.001678 -0.000881 0.000578 -0.002043 -0.004906 -0.002447 5C 1f-2 0.003558 0.005203 0.001108 0.003535 0.002789 0.004337 5C 1f+3 -0.002657 -0.006992 -0.002604 -0.004212 -0.000685 0.001599 5C 1f-3 -0.002416 0.004364 0.002776 0.000415 -0.001926 -0.000999 6C 1s 0.010433 -0.010276 0.005400 -0.002898 0.001358 -0.003910 6C 2s 0.023922 -0.021137 0.012298 -0.006464 0.002416 -0.008948 6C 3s -0.049639 -0.055036 -0.029180 -0.023672 0.022899 0.021397 6C 4s -0.048723 0.770492 0.018365 0.274603 -0.184881 -0.042103 6C 5s -0.375859 -0.355125 -0.663792 0.417373 0.574600 0.313961 6C 1pz 0.013744 -0.004947 -0.002538 0.013242 -0.010388 0.056845 6C 1px -0.002432 -0.006330 -0.037698 0.009650 0.022788 0.027746 6C 1py -0.028859 0.052437 0.019275 0.042670 0.017462 0.003865 6C 2pz 0.004498 -0.096781 0.010722 -0.047013 0.043294 0.029576 6C 2px 0.031790 0.072152 -0.014592 0.005283 0.098831 0.247452 6C 2py -0.052188 0.239070 0.028136 0.096958 -0.018653 0.142195 6C 3pz 0.535534 -0.591846 -0.221539 -0.513732 -0.204513 -0.481362 6C 3px -0.251534 0.396585 -0.215785 -0.672553 1.180970 0.802249 6C 3py -0.505911 0.602960 -0.145189 0.469841 -0.272634 -0.386382 6C 1dz2 -0.006314 -0.006243 -0.001543 0.002461 0.000506 -0.002860 6C 1dxz -0.004004 -0.001392 -0.001394 0.002479 0.002236 0.005678 6C 1dyz -0.011427 0.004608 -0.000573 0.000623 0.000958 0.007778 6C 1dx2y2 0.008674 0.000063 0.000688 0.003645 0.000453 -0.002106 6C 1dxy -0.002766 0.000498 0.004058 -0.000054 -0.002301 -0.003833 6C 2dz2 -0.006104 0.004172 -0.004159 -0.013150 0.017334 0.026157 6C 2dxz -0.005646 -0.028882 -0.021553 -0.031442 0.013563 -0.038180 6C 2dyz -0.039398 -0.030731 -0.006541 -0.035363 -0.004930 0.002568 6C 2dx2y2 -0.002829 0.035908 -0.029933 0.022734 -0.034236 -0.025535 6C 2dxy 0.002691 0.048741 -0.013437 0.008139 -0.004341 0.071206 6C 1f0 -0.000352 0.002525 0.000410 0.000964 0.000716 0.000111 6C 1f+1 0.000267 0.006425 -0.000334 -0.001455 0.000051 -0.003952 6C 1f-1 0.001296 0.003612 -0.001782 0.000148 -0.001358 0.003439 6C 1f+2 0.001593 0.000142 -0.000661 0.002354 -0.002820 0.004927 6C 1f-2 -0.003711 -0.006133 0.000185 -0.005312 -0.000232 -0.004064 6C 1f+3 0.002790 0.003230 0.000406 0.004602 -0.000812 -0.000720 6C 1f-3 0.002212 -0.004588 -0.000720 -0.002632 -0.000742 0.004064 7C 1s -0.011367 -0.006489 0.000811 -0.003013 -0.001369 0.006360 7C 2s -0.025591 -0.012758 0.002451 -0.006727 -0.003009 0.014658 7C 3s 0.037923 -0.070918 -0.037975 -0.013931 -0.007951 -0.024995 7C 4s 0.163292 0.758371 0.231516 0.212344 0.077349 -0.089722 7C 5s 0.442584 -1.239239 -0.573805 1.083025 -0.190252 -1.200909 7C 1pz -0.022377 -0.023269 0.000878 -0.004865 0.034278 0.061660 7C 1px 0.006768 -0.004002 -0.028953 0.026475 -0.017584 -0.026764 7C 1py -0.025778 -0.042361 -0.034226 -0.044210 0.009405 -0.012650 7C 2pz -0.022763 -0.174722 -0.087825 -0.031082 -0.020842 0.208831 7C 2px -0.065291 0.053797 0.034494 0.028853 -0.083668 -0.200365 7C 2py -0.064312 -0.166786 -0.035225 -0.073251 -0.005598 -0.087026 7C 3pz -0.552374 -1.140594 -0.072033 -0.209483 0.144113 0.667884 7C 3px 0.138447 -0.024926 -0.233243 -0.204131 -1.065375 -1.810368 7C 3py -0.142729 -0.692221 -0.180232 0.121358 -0.424877 0.095121 7C 1dz2 -0.000052 -0.005535 -0.001929 0.000200 0.002519 0.003366 7C 1dxz 0.004027 -0.002604 -0.001876 0.002768 -0.001177 -0.006924 7C 1dyz -0.007889 0.000504 -0.001799 -0.001196 0.000999 0.005710 7C 1dx2y2 -0.008090 0.000903 0.002094 0.002543 0.002305 0.000644 7C 1dxy -0.009585 -0.000560 -0.002569 0.002323 0.002202 -0.002415 7C 2dz2 -0.036729 0.008354 -0.000773 0.005155 0.004160 -0.016686 7C 2dxz 0.032946 -0.038665 -0.046283 -0.025677 -0.016688 0.046231 7C 2dyz -0.021335 -0.010633 0.006904 0.020474 -0.013934 -0.012426 7C 2dx2y2 -0.011998 0.066071 -0.004907 0.013231 0.037917 -0.011531 7C 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-0.002238 0.001990 0.002198 -0.002020 2C 1f+3 -0.000711 -0.002612 -0.002122 0.003150 0.001989 -0.000946 2C 1f-3 -0.000214 0.004696 0.002396 -0.001704 -0.001488 0.001586 3C 1s -0.005232 0.000713 -0.002737 0.004855 -0.009459 0.003180 3C 2s -0.010728 0.001360 -0.005704 0.010612 -0.020997 0.006145 3C 3s -0.015869 0.019231 0.009536 -0.001455 0.033775 0.020335 3C 4s 0.281634 -0.059824 0.128193 -0.176781 0.167397 -0.244318 3C 5s -1.544807 0.077180 1.067167 5.252537 1.140434 2.816109 3C 1pz -0.007181 0.001052 0.009566 -0.001023 0.031692 0.021692 3C 1px 0.003309 -0.018039 -0.011208 -0.004556 0.001050 0.009675 3C 1py -0.017758 -0.007121 -0.004973 -0.012584 -0.035027 0.006717 3C 2pz -0.008119 -0.044226 -0.036635 0.010669 0.047440 -0.013944 3C 2px -0.004261 0.089500 0.054990 0.043264 -0.014159 -0.039806 3C 2py -0.061809 0.066629 -0.019096 -0.021096 -0.014569 -0.026127 3C 3pz 0.001052 -0.338205 -0.621242 0.844835 -0.572942 -0.165456 3C 3px -0.775725 1.633222 1.667981 1.137033 0.280379 -0.080253 3C 3py 0.399189 0.266971 0.189823 -0.504678 0.595315 -1.092213 3C 1dz2 -0.002579 0.001219 0.003484 -0.001458 -0.000263 0.002779 3C 1dxz 0.004147 0.000236 0.002245 0.004928 0.007639 -0.001642 3C 1dyz -0.002651 0.007741 0.003705 0.006913 0.002359 0.002482 3C 1dx2y2 0.001805 -0.004112 -0.004229 -0.000259 -0.000580 0.001906 3C 1dxy -0.004195 -0.000054 -0.000283 -0.003430 -0.007819 -0.001305 3C 2dz2 -0.021826 0.008179 -0.012609 -0.004291 -0.016526 0.016730 3C 2dxz 0.016402 -0.036776 -0.035783 -0.041408 -0.038683 0.044311 3C 2dyz 0.029534 -0.049518 -0.042331 0.002679 0.024238 0.021334 3C 2dx2y2 0.003427 -0.004574 -0.003337 -0.000623 0.032313 0.043759 3C 2dxy -0.031187 0.022401 0.038275 0.006347 0.018585 0.031622 3C 1f0 -0.000804 0.000746 0.003272 0.000468 0.001111 0.004760 3C 1f+1 -0.000595 0.002485 0.002576 0.000595 -0.000810 -0.001025 3C 1f-1 0.000558 0.000884 -0.000178 0.002974 0.001191 -0.001420 3C 1f+2 -0.000909 0.001507 0.000171 0.001336 0.000575 0.001214 3C 1f-2 -0.003025 0.002262 0.001482 0.001999 0.002065 0.002800 3C 1f+3 -0.001076 0.003288 0.000817 -0.001588 -0.004626 0.000694 3C 1f-3 0.001319 -0.002758 -0.001065 -0.001907 -0.000076 0.003239 4C 1s -0.003413 -0.000155 -0.001927 0.003822 -0.018252 -0.009202 4C 2s -0.008891 -0.000362 -0.002452 0.007836 -0.040658 -0.017712 4C 3s 0.060583 -0.004728 -0.050873 0.010083 0.052170 -0.091026 4C 4s -0.312578 0.048144 0.455073 -0.232714 0.387754 1.120449 4C 5s 1.854510 1.257780 -1.112807 1.452216 -1.339677 -3.119090 4C 1pz -0.021026 0.021130 -0.043264 -0.054745 -0.027705 0.042149 4C 1px -0.046497 0.052495 -0.034499 -0.035338 0.001567 -0.015844 4C 1py 0.015551 0.010410 0.068784 0.066884 0.007284 0.057567 4C 2pz 0.057807 0.037058 -0.023772 -0.153169 0.014926 0.072780 4C 2px -0.324743 0.115755 -0.214731 -0.138683 0.134962 -0.074694 4C 2py 0.012620 -0.045510 0.142565 0.263931 0.113864 0.126165 4C 3pz 0.456644 -0.416306 0.724689 -0.501950 0.823544 2.506968 4C 3px -1.962781 -0.918962 -1.544984 0.180649 2.164963 0.160340 4C 3py -0.827981 -0.121689 -1.171247 -1.600872 1.210539 0.917140 4C 1dz2 -0.003334 0.002493 -0.002895 -0.005513 -0.000450 0.001946 4C 1dxz 0.010516 -0.003963 -0.003468 0.000650 0.000025 -0.000824 4C 1dyz -0.001812 -0.001429 0.003698 0.001486 -0.007205 0.004496 4C 1dx2y2 -0.005368 0.003187 0.009092 -0.002356 -0.006436 0.001143 4C 1dxy 0.000279 -0.000627 0.007009 0.000465 -0.007167 0.002146 4C 2dz2 0.032095 -0.000798 0.024628 -0.022222 -0.031781 0.005209 4C 2dxz -0.053010 0.023978 -0.033854 -0.032214 0.002013 -0.037140 4C 2dyz -0.032489 0.030031 -0.007660 0.010161 -0.055251 0.030577 4C 2dx2y2 0.012492 -0.003253 0.028544 -0.031969 0.019860 0.016680 4C 2dxy -0.066509 0.007131 0.000050 0.002204 0.021153 0.022556 4C 1f0 0.003562 -0.001350 -0.001502 -0.001263 0.001354 -0.005030 4C 1f+1 0.000741 -0.001990 -0.004335 -0.000455 0.000329 -0.005510 4C 1f-1 0.003444 -0.002350 0.001758 0.000238 0.002734 0.001703 4C 1f+2 -0.000014 0.000944 0.005055 -0.002110 -0.001620 0.004868 4C 1f-2 -0.004526 0.002380 -0.000630 -0.003891 0.000487 0.001041 4C 1f+3 0.001889 -0.000511 0.005703 -0.000639 0.000859 0.003618 4C 1f-3 0.003863 -0.003733 -0.007743 0.000088 -0.000936 -0.004964 5C 1s 0.003556 -0.005896 -0.000808 -0.008059 0.011508 -0.005283 5C 2s 0.006966 -0.012917 -0.000255 -0.015253 0.027760 -0.010910 5C 3s 0.026423 0.013081 -0.050310 -0.068085 -0.083799 -0.052110 5C 4s -0.349352 0.162278 0.424450 0.867707 0.139365 0.667927 5C 5s 1.294082 0.529846 -1.518391 -3.649208 -2.855749 -1.342963 5C 1pz -0.049242 0.042580 -0.064671 0.054581 -0.037388 -0.049317 5C 1px 0.009259 0.051813 -0.006771 0.017121 -0.026087 0.002858 5C 1py 0.002229 0.007204 -0.044661 -0.005710 0.020068 -0.084574 5C 2pz -0.143617 0.163868 -0.093408 0.151358 -0.154605 -0.167810 5C 2px 0.117506 0.022866 -0.099702 0.081220 -0.039843 -0.049428 5C 2py 0.035859 0.043077 -0.148835 0.051805 0.093874 -0.284368 5C 3pz -0.430440 0.067199 1.041875 0.973007 -0.706794 1.669380 5C 3px 0.644385 -1.232060 -1.237060 1.493141 0.356644 0.794129 5C 3py 0.606180 -0.693883 0.100174 -2.292246 1.117479 -0.301012 5C 1dz2 0.002623 0.002490 -0.005136 0.001968 -0.008703 -0.001016 5C 1dxz 0.000092 -0.001103 -0.004820 -0.001359 -0.009300 -0.000964 5C 1dyz -0.003109 -0.000802 -0.007022 -0.005584 -0.018385 -0.000664 5C 1dx2y2 -0.004782 0.001692 0.007847 -0.001170 0.007692 -0.003071 5C 1dxy 0.000628 0.002956 0.000856 0.002253 0.003059 0.000327 5C 2dz2 0.005917 0.007423 0.018087 -0.000578 0.001606 -0.034968 5C 2dxz 0.027615 0.004534 -0.025320 0.001200 0.028268 -0.053952 5C 2dyz 0.015344 -0.015950 -0.029467 -0.008549 -0.023115 -0.034861 5C 2dx2y2 0.032521 -0.014796 0.032369 0.022566 -0.007901 -0.007694 5C 2dxy -0.024443 0.014979 0.014060 0.000258 -0.017280 -0.013370 5C 1f0 0.003081 -0.001443 -0.003331 -0.003533 -0.002013 -0.003936 5C 1f+1 0.001866 -0.002231 -0.002515 -0.002212 -0.001866 -0.002691 5C 1f-1 0.000924 -0.000231 0.000191 -0.001855 0.001529 0.003501 5C 1f+2 -0.001074 0.001042 -0.001895 0.002214 0.004268 -0.001394 5C 1f-2 -0.002759 -0.000095 0.003095 -0.000727 0.003376 0.005725 5C 1f+3 0.000320 -0.001166 -0.004680 0.001023 -0.001183 -0.003224 5C 1f-3 0.000137 0.002123 0.009371 0.005191 0.005482 0.003406 6C 1s 0.006410 0.000459 0.000832 0.012242 0.011842 0.000566 6C 2s 0.013741 0.001232 0.003231 0.024902 0.028780 0.000032 6C 3s -0.009983 -0.032478 -0.052547 0.052177 -0.086322 0.072889 6C 4s -0.215349 0.203753 0.364655 -0.925728 0.138482 -0.630072 6C 5s 0.418957 -0.514750 -1.566221 3.221016 -3.202797 1.834071 6C 1pz 0.055905 -0.046723 0.055875 0.052300 0.020908 -0.054513 6C 1px -0.026753 0.032274 0.050813 0.031708 0.028201 0.011916 6C 1py -0.001293 0.007041 0.048573 -0.009283 -0.034376 -0.075620 6C 2pz 0.223103 -0.055333 0.095739 0.170900 0.097156 -0.203894 6C 2px -0.224407 -0.036829 0.156144 0.103925 0.039263 -0.036289 6C 2py 0.001173 0.021564 0.157059 0.017173 -0.157035 -0.243375 6C 3pz 0.438601 0.163090 -0.912676 1.284336 0.710621 1.588108 6C 3px -1.891042 -1.688361 0.629795 1.230498 -0.526848 0.297900 6C 3py -0.858547 0.257121 -0.184396 -2.586960 -0.584802 -0.017179 6C 1dz2 0.000325 -0.000323 -0.005591 -0.003859 -0.007405 0.003091 6C 1dxz -0.000654 0.001595 -0.003552 0.000437 -0.008928 0.002728 6C 1dyz -0.000575 0.004131 -0.005549 0.001611 -0.019522 0.005977 6C 1dx2y2 -0.008372 -0.001041 0.007909 0.002844 0.007346 0.001028 6C 1dxy 0.001877 -0.000986 -0.001680 -0.002723 0.003100 -0.001252 6C 2dz2 -0.012120 -0.031118 0.013613 0.003204 0.008073 0.034079 6C 2dxz 0.023226 -0.011712 -0.031958 0.007632 0.035305 0.037810 6C 2dyz 0.029903 -0.003702 -0.029261 0.002709 -0.021741 0.040458 6C 2dx2y2 0.038892 -0.000859 0.029654 -0.030658 -0.005484 0.005297 6C 2dxy -0.045381 -0.018317 0.010682 -0.005747 -0.013699 0.019304 6C 1f0 -0.004645 0.000100 0.003254 -0.002864 0.002158 -0.003766 6C 1f+1 -0.000590 0.000591 0.001143 -0.002794 0.001205 -0.003540 6C 1f-1 -0.001334 -0.000135 0.000074 -0.002511 -0.000475 0.004219 6C 1f+2 0.001147 -0.001912 0.001391 -0.000037 -0.004727 -0.000832 6C 1f-2 0.003403 -0.001866 -0.004098 -0.000923 -0.002056 0.005354 6C 1f+3 0.000207 -0.000523 0.003149 -0.000459 -0.000319 -0.004491 6C 1f-3 0.002058 0.002871 -0.008086 0.004125 -0.005451 0.004409 7C 1s -0.003720 -0.002630 -0.003029 -0.007980 -0.015024 0.013151 7C 2s -0.009305 -0.005575 -0.005081 -0.017527 -0.033879 0.026928 7C 3s 0.036346 -0.024767 -0.042298 0.013933 0.062723 0.071395 7C 4s -0.139174 0.289208 0.435050 0.229003 0.162305 -1.144692 7C 5s 0.678159 -1.123279 -1.457373 -1.075522 -0.597255 2.738684 7C 1pz 0.033010 -0.052863 0.030431 -0.051840 0.041556 0.032504 7C 1px 0.020949 0.006170 0.070720 -0.035040 0.010015 0.005214 7C 1py -0.021245 0.032376 -0.048672 0.060438 -0.005921 0.070951 7C 2pz -0.048046 -0.073742 0.000868 -0.179815 0.020477 0.067069 7C 2px 0.215587 -0.153755 0.261512 -0.127680 -0.089536 0.002288 7C 2py -0.107409 0.008393 -0.121337 0.234552 -0.131271 0.183494 7C 3pz -0.679313 -0.303399 -0.847340 -0.798102 -0.296345 2.824320 7C 3px 0.340135 -2.182284 0.886209 0.172425 -1.972527 0.205965 7C 3py 0.243891 -1.386203 0.798989 -1.784778 -0.662963 1.014560 7C 1dz2 -0.005116 -0.000205 -0.003479 0.004620 -0.001746 -0.001967 7C 1dxz 0.009490 0.000038 -0.000862 0.001485 0.000246 0.000436 7C 1dyz -0.002388 -0.002193 0.003051 -0.004569 -0.006868 -0.001635 7C 1dx2y2 -0.009915 -0.003210 0.006908 -0.001337 -0.005668 0.001748 7C 1dxy -0.004684 -0.002958 0.007446 -0.002690 -0.005921 0.001062 7C 2dz2 0.011132 -0.024015 0.024995 0.016619 -0.036102 0.011045 7C 2dxz -0.059261 0.005379 -0.044550 0.021684 -0.003557 0.027563 7C 2dyz -0.047063 0.013575 -0.014185 -0.022788 -0.051739 -0.018317 7C 2dx2y2 0.017933 -0.000249 0.025209 0.031423 0.005922 -0.025969 7C 2dxy -0.045833 0.036483 0.001247 -0.004675 0.014414 -0.033163 7C 1f0 -0.004643 0.001547 0.001454 -0.002599 -0.001451 -0.003543 7C 1f+1 -0.000749 0.000112 0.003200 -0.000658 -0.001001 -0.005941 7C 1f-1 -0.003365 0.000895 -0.002470 -0.000703 -0.002646 0.002002 7C 1f+2 0.002016 0.000193 -0.005043 -0.000778 0.002373 0.002577 7C 1f-2 0.005308 -0.000535 0.001444 -0.003139 0.000485 0.000535 7C 1f+3 0.000190 0.002455 -0.005886 -0.000398 -0.000613 0.002177 7C 1f-3 -0.004784 -0.002259 0.004945 -0.000593 -0.000132 -0.006916 8C 1s -0.000889 0.004878 -0.002660 -0.007828 -0.009470 -0.000008 8C 2s -0.001368 0.010294 -0.005562 -0.017027 -0.020938 0.000951 8C 3s -0.018360 -0.010755 -0.000504 0.005665 0.030064 -0.036129 8C 4s 0.098198 -0.212237 0.127170 0.252733 0.190485 0.179260 8C 5s -1.213075 0.343134 1.027524 -5.376496 1.924907 -2.856884 8C 1pz -0.003670 -0.005278 -0.006955 -0.010956 -0.028065 0.032690 8C 1px -0.004829 -0.023195 -0.004130 -0.013047 -0.000255 0.007374 8C 1py 0.007722 -0.009556 0.001672 0.000713 0.040398 -0.012221 8C 2pz -0.011199 -0.044038 0.005687 -0.011628 -0.053942 -0.021324 8C 2px 0.014268 0.117407 0.020374 0.059396 0.000086 -0.000929 8C 2py 0.052342 0.002127 0.045453 -0.002342 0.023541 -0.032219 8C 3pz -0.595729 -0.774619 0.393592 0.982364 0.406741 -0.553927 8C 3px 1.947036 1.455931 -0.988876 1.088686 -0.560806 0.398620 8C 3py 0.121137 0.904262 -0.025126 -0.670253 -0.708246 -0.840754 8C 1dz2 -0.003609 -0.002194 0.002745 0.001181 -0.000980 -0.003557 8C 1dxz 0.003679 -0.004149 0.001311 -0.003057 0.009096 0.000327 8C 1dyz -0.005251 -0.001389 0.000996 -0.005906 0.003100 -0.004430 8C 1dx2y2 0.007835 0.005943 -0.002698 0.000200 -0.001453 -0.000533 8C 1dxy -0.001841 0.001844 0.000338 0.001474 -0.008698 0.003341 8C 2dz2 -0.016844 0.010626 -0.011437 0.002692 -0.021200 -0.014203 8C 2dxz 0.034835 0.042090 -0.018503 0.034138 -0.054395 -0.024919 8C 2dyz 0.054438 0.053540 -0.014637 0.008239 0.021921 -0.015736 8C 2dx2y2 0.009893 0.016406 -0.001799 0.008962 0.026327 -0.051871 8C 2dxy -0.033699 -0.012128 0.026280 0.000211 0.014321 -0.051246 8C 1f0 0.000975 0.001073 -0.002335 0.000208 -0.000491 0.006048 8C 1f+1 0.001463 0.003103 -0.001093 0.001031 0.000591 -0.000601 8C 1f-1 -0.000310 0.000612 0.000506 0.002922 -0.002128 -0.001187 8C 1f+2 -0.000678 0.000547 0.001212 0.001801 -0.000402 0.002049 8C 1f-2 0.002815 0.000783 -0.000403 0.001599 -0.001853 0.003779 8C 1f+3 0.002418 0.001632 0.000842 -0.000325 0.005058 0.000482 8C 1f-3 -0.003276 -0.002547 0.000109 -0.001804 0.001051 0.002948 9C 1s 0.003890 0.006430 -0.002159 0.004874 0.007535 -0.004393 9C 2s 0.009593 0.013506 -0.003929 0.010084 0.016695 -0.009596 9C 3s -0.045997 -0.004561 -0.014148 0.008901 -0.033293 -0.000435 9C 4s 0.151535 -0.181885 0.152682 -0.254968 -0.095305 0.221580 9C 5s 0.092883 2.073291 0.308950 3.345033 2.534601 -4.372324 9C 1pz 0.034850 0.003376 0.007310 0.025925 0.066371 0.007001 9C 1px -0.026114 -0.025020 -0.003945 0.017753 0.008680 -0.008591 9C 1py 0.016506 0.001936 0.005982 -0.002615 0.051120 -0.002535 9C 2pz -0.060313 -0.068155 0.009200 -0.026075 -0.007861 -0.028604 9C 2px 0.016509 0.093392 0.039469 -0.032322 0.068484 0.020930 9C 2py 0.014926 0.102465 -0.048490 0.039613 0.086119 0.073475 9C 3pz -0.685017 -1.377568 0.447215 -0.731667 -1.223720 0.619732 9C 3px 1.089524 1.879517 -1.088560 -0.645945 1.967998 0.692306 9C 3py 0.645568 0.045327 -0.621745 0.097235 0.405643 1.321257 9C 1dz2 0.006613 -0.004629 0.003296 -0.003626 0.000331 0.000991 9C 1dxz -0.009838 0.000380 -0.001133 0.001921 0.000531 -0.001491 9C 1dyz 0.005358 -0.001800 -0.000638 0.002103 0.004746 0.004339 9C 1dx2y2 0.008281 0.002807 -0.002077 -0.002491 0.003439 0.003641 9C 1dxy -0.000312 0.007177 -0.003790 -0.001871 0.006587 0.000816 9C 2dz2 -0.003253 -0.028055 0.004789 0.006544 0.007309 -0.006867 9C 2dxz 0.050589 0.072256 -0.033186 -0.024725 0.072394 0.012955 9C 2dyz 0.014835 -0.041776 0.023936 -0.000800 0.041573 0.008265 9C 2dx2y2 -0.052701 -0.023248 0.019934 -0.065582 -0.053274 -0.046374 9C 2dxy -0.008811 -0.000022 -0.010350 0.019290 0.013465 0.010796 9C 1f0 -0.000551 0.001640 -0.002442 0.004378 0.000512 0.001906 9C 1f+1 0.001065 0.003056 -0.000788 0.000586 0.000708 0.001652 9C 1f-1 -0.003381 0.000755 -0.000376 -0.000361 -0.004568 -0.004276 9C 1f+2 0.001637 -0.000104 0.000315 -0.000981 0.001104 0.000851 9C 1f-2 -0.001314 -0.002634 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0Cr 1pz 0.001004 0.021934 -0.005473 0.000650 -0.024571 -0.002131 0Cr 1px 0.005980 -0.008593 0.010007 -0.005968 -0.004653 0.004909 0Cr 1py 0.021858 0.028274 -0.000572 -0.003691 -0.006022 -0.004243 0Cr 2pz -0.002937 -0.061987 0.016672 -0.001286 0.072069 0.006345 0Cr 2px -0.015270 0.022929 -0.030204 0.017721 0.012266 -0.014189 0Cr 2py -0.062469 -0.080853 0.001584 0.011066 0.016408 0.011220 0Cr 3pz -0.000753 -0.069820 -0.004593 -0.007641 0.038727 0.004028 0Cr 3px -0.038321 0.044328 0.005228 -0.000125 0.030230 -0.010082 0Cr 3py -0.057236 -0.072566 0.005232 0.007841 0.030383 0.028428 0Cr 1dz2 0.047746 -0.002992 -0.012248 -0.004846 -0.010501 -0.002821 0Cr 1dxz -0.027089 -0.046756 0.006358 0.002501 0.022936 -0.027491 0Cr 1dyz 0.010620 0.003797 0.006613 -0.001344 0.000343 -0.017411 0Cr 1dx2y2 -0.037282 0.056200 -0.016995 -0.001396 -0.013425 -0.020120 0Cr 1dxy -0.057166 -0.066156 0.003677 -0.000587 0.024465 0.007151 0Cr 2dz2 0.011779 0.006861 -0.023181 -0.001245 -0.014021 -0.001895 0Cr 2dxz 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0.027767 -0.063061 0.045313 3C 2dxy 0.000248 -0.006760 0.097347 0.037976 -0.070457 0.106489 3C 1f0 -0.000416 0.000035 0.005531 0.001520 -0.003985 0.006612 3C 1f+1 -0.001269 0.001816 -0.004138 -0.000697 0.001936 -0.003650 3C 1f-1 0.000999 0.001996 0.004904 -0.000176 -0.004331 0.006799 3C 1f+2 0.001282 0.004058 0.010850 0.005349 -0.011059 0.011938 3C 1f-2 0.001624 0.001592 0.020633 0.014832 -0.019575 0.020370 3C 1f+3 -0.002490 -0.000339 -0.010484 -0.000946 0.007490 -0.010201 3C 1f-3 0.000036 -0.000945 0.002382 0.003803 -0.001164 -0.000581 4C 1s 0.002692 -0.008614 0.021998 -0.032824 -0.021818 -0.000044 4C 2s 0.006395 -0.019015 0.049814 -0.073349 -0.047321 -0.000015 4C 3s -0.033095 0.022466 -0.189579 0.150105 0.082811 0.093039 4C 4s 0.119907 0.222835 0.365693 0.544860 0.444437 -0.617589 4C 5s -0.491455 0.080197 1.150074 -1.490611 -2.109351 0.408391 4C 1pz 0.045430 0.048163 0.088957 -0.016212 -0.077178 -0.188044 4C 1px -0.120802 -0.082760 0.057088 0.035950 -0.009810 -0.048190 4C 1py 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0.038869 0.089513 0.051196 0.007515 4C 2dxy -0.002996 -0.039557 0.036511 -0.027932 0.019548 -0.009369 4C 1f0 -0.000397 -0.005186 -0.003527 0.003671 0.001783 -0.001118 4C 1f+1 -0.003258 0.004906 -0.010598 0.002004 -0.000154 0.006081 4C 1f-1 -0.000226 0.002591 -0.010243 0.012462 0.008826 0.010531 4C 1f+2 0.001313 0.008221 0.011567 -0.003471 -0.005533 -0.009341 4C 1f-2 -0.003580 0.002030 -0.002685 0.007471 0.006744 0.002883 4C 1f+3 -0.000724 0.007347 -0.001555 -0.001005 -0.001844 0.001231 4C 1f-3 -0.000336 0.006984 -0.004236 -0.000928 -0.004756 -0.001259 5C 1s 0.003379 0.001064 0.033206 0.007053 -0.013028 0.024165 5C 2s 0.007675 0.002484 0.075043 0.015083 -0.029015 0.052664 5C 3s -0.024325 -0.009314 -0.229710 0.002018 0.120589 -0.127880 5C 4s 0.024115 -0.003916 0.078539 -0.427941 -0.218258 -0.229898 5C 5s -0.464903 0.654348 1.359037 -0.703709 -1.319154 2.841387 5C 1pz -0.010211 -0.033365 0.008553 -0.058885 -0.034668 0.134621 5C 1px 0.019775 0.089642 0.020237 -0.026662 -0.052707 0.077897 5C 1py -0.004607 -0.002767 -0.080244 -0.041194 0.092780 -0.082766 5C 2pz -0.025255 -0.078825 -0.161272 -0.273977 0.028603 0.182405 5C 2px 0.033120 0.136443 -0.115235 -0.212751 0.119778 -0.064863 5C 2py 0.044640 0.015850 -0.042601 -0.066349 0.076614 0.170082 5C 3pz 1.058806 -0.316127 -0.323389 0.164699 0.236587 -0.340234 5C 3px -2.407068 0.409889 -0.114331 0.089077 -0.229649 0.140989 5C 3py -1.036086 0.375816 1.131226 1.240829 -0.588363 -1.119677 5C 1dz2 -0.002139 0.004423 -0.006972 -0.001430 -0.000039 0.006341 5C 1dxz 0.004792 -0.006612 -0.003987 -0.000549 0.001657 0.007932 5C 1dyz 0.003613 -0.004233 -0.010952 0.006022 0.004887 -0.005435 5C 1dx2y2 0.002663 -0.009511 0.004191 0.000469 0.005196 -0.007034 5C 1dxy -0.008071 0.007734 -0.002071 0.000440 -0.000259 -0.004831 5C 2dz2 -0.000674 0.023429 -0.040258 0.015007 -0.011293 0.031171 5C 2dxz 0.007870 0.013146 0.033664 0.002800 -0.038265 0.032279 5C 2dyz -0.006305 -0.017500 -0.203321 -0.039541 0.175430 -0.208863 5C 2dx2y2 0.010160 -0.018738 -0.086945 -0.135089 0.111048 -0.073051 5C 2dxy -0.023121 -0.019098 -0.076703 -0.030744 0.047943 -0.060562 5C 1f0 0.005212 0.001211 0.003672 0.003797 -0.002663 0.006272 5C 1f+1 -0.003296 0.000236 -0.004108 0.006120 0.000113 -0.002106 5C 1f-1 -0.001235 0.000548 0.006410 0.005306 -0.003780 -0.000596 5C 1f+2 -0.005057 0.001063 0.007978 -0.000198 -0.006067 0.008560 5C 1f-2 -0.001239 -0.000090 0.015785 0.004459 -0.013368 0.010731 5C 1f+3 -0.006079 0.000756 -0.010072 0.003645 0.005199 -0.004688 5C 1f-3 -0.004911 0.001065 0.004080 -0.004663 -0.002905 0.000038 6C 1s -0.001970 0.006074 0.031893 0.006676 0.017721 0.006629 6C 2s -0.004016 0.013872 0.072141 0.014230 0.039292 0.014956 6C 3s -0.017183 -0.058050 -0.220333 0.007682 -0.134236 -0.090218 6C 4s 0.192464 0.128177 0.072328 -0.449395 0.098999 0.320267 6C 5s 0.548134 0.071442 1.311340 -0.752756 1.482395 1.516777 6C 1pz 0.034452 0.027082 -0.010837 0.059665 -0.036013 -0.113253 6C 1px -0.082035 -0.054479 -0.016899 0.028404 -0.050527 -0.032672 6C 1py 0.008684 0.024521 0.075006 0.036508 0.088837 0.050593 6C 2pz 0.092130 0.113106 0.142060 0.270358 0.049610 -0.235389 6C 2px -0.129440 -0.068703 0.114289 0.201770 0.122109 0.060155 6C 2py 0.061624 0.028010 0.032617 0.056368 0.048636 -0.052275 6C 3pz 0.669790 -0.750375 0.414420 -0.183577 0.360736 0.419615 6C 3px -1.261894 2.125336 -0.041529 -0.044311 -0.278118 -0.241621 6C 3py -1.039237 0.133084 -1.110015 -1.172236 -0.738957 0.627677 6C 1dz2 0.003160 -0.002798 -0.006640 -0.001283 -0.000708 0.000209 6C 1dxz -0.010559 -0.000728 -0.003910 -0.000259 -0.001645 0.003429 6C 1dyz -0.006312 -0.000257 -0.010773 0.006327 -0.005462 -0.004613 6C 1dx2y2 -0.007577 0.001479 0.003825 0.000623 -0.003664 -0.000400 6C 1dxy 0.011310 -0.003725 -0.001666 0.000197 0.000110 -0.003229 6C 2dz2 0.004032 -0.018485 -0.034456 0.015722 0.010160 0.026127 6C 2dxz -0.000739 0.005559 0.034721 0.002614 0.038942 -0.007296 6C 2dyz -0.022157 -0.038322 -0.193704 -0.030843 -0.188646 -0.128892 6C 2dx2y2 -0.029602 -0.023992 -0.078655 -0.127316 -0.111604 -0.008903 6C 2dxy -0.017079 -0.046696 -0.069561 -0.028603 -0.055528 -0.007584 6C 1f0 0.001390 -0.005243 -0.003257 -0.003858 -0.003376 -0.001425 6C 1f+1 0.000061 0.004212 0.003861 -0.006067 0.000434 0.004486 6C 1f-1 -0.002261 -0.001548 -0.005834 -0.004997 -0.004301 0.002610 6C 1f+2 -0.002861 0.003574 -0.008192 0.000564 -0.006858 -0.006346 6C 1f-2 -0.002648 -0.002586 -0.014977 -0.003630 -0.014029 -0.009381 6C 1f+3 -0.001018 0.007728 0.009265 -0.003797 0.005521 0.004772 6C 1f-3 -0.004674 0.002411 -0.004050 0.004960 -0.003159 -0.003742 7C 1s -0.008817 0.004534 0.019754 -0.034290 0.022728 0.002053 7C 2s -0.019729 0.010099 0.045020 -0.076510 0.049247 0.004818 7C 3s 0.038026 -0.023177 -0.188229 0.153767 -0.085147 0.025560 7C 4s 0.133813 -0.024889 0.456003 0.586073 -0.461323 -0.266730 7C 5s -0.173368 -0.437602 1.012719 -1.603463 2.391319 0.301685 7C 1pz -0.030392 -0.068741 -0.088570 0.020605 -0.057056 0.081979 7C 1px 0.034638 0.138751 -0.055480 -0.035426 -0.057518 0.020639 7C 1py 0.005251 0.030681 -0.017571 0.065921 -0.077333 0.004109 7C 2pz -0.118840 -0.122624 -0.123024 -0.253625 0.072814 0.139549 7C 2px 0.084971 0.365481 -0.038307 -0.201935 0.038425 -0.036852 7C 2py 0.049578 0.112467 0.091058 0.062346 -0.000349 -0.128351 7C 3pz 0.639317 -1.207351 -0.007726 -1.145364 0.605116 0.967444 7C 3px -3.457005 0.608271 0.338831 0.341893 -0.312875 0.123855 7C 3py -1.264713 -0.494158 -0.478920 -1.533234 0.415343 1.253195 7C 1dz2 0.006287 -0.005951 0.005351 0.002936 0.006544 -0.003603 7C 1dxz -0.003854 0.017947 -0.003913 -0.000020 -0.001469 -0.004147 7C 1dyz -0.002624 0.002615 0.008393 -0.005562 0.003039 0.000248 7C 1dx2y2 -0.005951 -0.000766 0.005106 -0.004396 -0.005865 0.003231 7C 1dxy -0.009722 0.009919 0.003745 -0.004929 -0.005775 0.001915 7C 2dz2 0.026495 0.052049 0.103241 -0.115419 0.130061 -0.094971 7C 2dxz -0.012855 -0.038156 -0.023232 -0.000585 0.000546 0.021648 7C 2dyz -0.034618 0.026052 0.139241 -0.167366 0.123600 -0.043297 7C 2dx2y2 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0.333385 0.515156 -0.148256 -0.109366 1.223117 -0.122988 3C 3px 0.693108 0.701777 0.467329 -0.398545 -0.522757 -0.514716 3C 3py -0.532389 -0.670389 -0.630392 0.281506 -0.240724 0.092055 3C 1dz2 -0.002130 0.001365 0.001176 -0.001021 0.002154 -0.001276 3C 1dxz -0.000450 0.004131 0.001493 -0.002462 0.001306 0.000886 3C 1dyz 0.001338 -0.006738 0.002810 0.003572 -0.000726 0.002644 3C 1dx2y2 0.001495 -0.004546 0.001883 0.002276 -0.003374 0.003914 3C 1dxy 0.000386 -0.005515 0.001097 0.002845 -0.001316 -0.000471 3C 2dz2 -0.015179 0.010945 0.034461 -0.012262 -0.003917 -0.027708 3C 2dxz -0.000458 0.085036 0.007870 -0.040482 -0.019089 -0.011279 3C 2dyz -0.037060 -0.171436 0.014604 0.108683 -0.018793 0.059458 3C 2dx2y2 -0.020223 -0.068490 0.054183 0.040376 -0.037264 0.114685 3C 2dxy -0.017563 -0.090080 -0.002425 0.059653 -0.025034 -0.043643 3C 1f0 -0.001632 -0.005331 0.000304 0.004882 -0.002254 0.000497 3C 1f+1 0.001319 0.004165 -0.000768 -0.002342 0.001038 -0.002698 3C 1f-1 -0.001735 -0.004515 0.001907 0.001876 0.001259 0.004079 3C 1f+2 -0.004299 -0.004961 -0.000743 0.003525 0.008613 0.000715 3C 1f-2 -0.010253 -0.005715 -0.000056 0.002801 0.018858 0.002162 3C 1f+3 0.000890 0.010646 -0.000221 -0.005960 0.001180 -0.002323 3C 1f-3 -0.001419 0.000990 0.000432 0.000211 0.000423 -0.000737 4C 1s 0.003516 0.002139 0.015411 -0.010741 -0.016029 -0.014350 4C 2s 0.008319 0.005255 0.031316 -0.022248 -0.033265 -0.029477 4C 3s -0.079883 -0.068977 0.141500 -0.039875 -0.069368 -0.053125 4C 4s 0.360195 0.319162 -1.580804 0.721450 1.135843 1.054507 4C 5s 0.287804 2.327881 -3.783292 -1.659594 -2.349128 0.606169 4C 1pz 0.088828 0.067907 -0.219052 0.044461 0.045014 0.101312 4C 1px 0.013158 0.023841 -0.044274 0.017383 -0.012221 -0.038814 4C 1py 0.044348 0.087158 -0.154464 -0.011501 0.087184 0.016209 4C 2pz 0.070197 0.038723 -0.299139 0.145026 0.070397 0.250646 4C 2px 0.049623 -0.012819 -0.164170 0.011753 -0.153179 0.033938 4C 2py 0.013251 0.175346 -0.325875 -0.039149 0.213039 0.027698 4C 3pz 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0.011435 -0.002924 -0.004217 -0.001516 4C 1f+2 0.005240 0.002814 -0.012775 0.005407 0.003238 0.002402 4C 1f-2 -0.001845 -0.003534 0.000345 -0.000646 -0.005722 0.005604 4C 1f+3 -0.002364 0.001555 0.000395 0.000124 0.001606 0.001148 4C 1f-3 -0.003042 -0.003198 0.013455 -0.002120 -0.001468 -0.008488 5C 1s -0.011664 0.013553 -0.015950 -0.009341 -0.013586 -0.005524 5C 2s -0.024833 0.026739 -0.034101 -0.019561 -0.029558 -0.010332 5C 3s -0.000152 0.195799 -0.041779 -0.059465 0.001465 -0.065946 5C 4s 0.544849 -1.889502 1.021413 0.798196 0.655279 0.635347 5C 5s -0.505388 -1.600551 -0.909153 1.054293 -4.607913 -0.188027 5C 1pz 0.015391 -0.160947 -0.018420 0.109379 -0.003398 0.007855 5C 1px -0.000840 -0.081439 0.016680 0.057832 0.033258 0.110868 5C 1py 0.018519 0.187595 -0.083091 -0.141496 0.050570 -0.016652 5C 2pz 0.119860 -0.270826 -0.065161 0.104375 0.184217 0.027591 5C 2px 0.029030 -0.146829 0.022177 0.143672 -0.210922 0.089426 5C 2py -0.049261 0.285272 -0.290828 -0.137203 0.090161 -0.055183 5C 3pz -0.165144 1.274553 0.934095 -0.032439 0.818803 -0.393859 5C 3px 0.042579 0.393705 0.223936 0.113329 0.736142 -0.503221 5C 3py 0.053629 -1.373618 -0.051284 -0.016536 -2.348047 0.355454 5C 1dz2 -0.004106 0.003892 -0.001096 0.001838 0.005397 0.005138 5C 1dxz -0.003780 -0.002840 -0.003778 0.007577 -0.003474 -0.008529 5C 1dyz -0.001853 0.009874 -0.002478 -0.003435 0.001841 -0.009117 5C 1dx2y2 0.003667 0.002183 -0.000324 -0.010960 -0.001230 -0.004652 5C 1dxy 0.001765 0.006421 0.000565 -0.006813 0.006404 0.009679 5C 2dz2 0.014312 0.015981 -0.074408 0.011481 0.067067 -0.050692 5C 2dxz -0.032598 -0.056551 0.005572 0.090649 -0.009002 0.033881 5C 2dyz 0.018533 0.158067 -0.038834 -0.054656 -0.083881 -0.046252 5C 2dx2y2 0.058470 0.035780 -0.057969 -0.000565 -0.126363 -0.111065 5C 2dxy 0.044316 0.071890 -0.023425 -0.054511 0.085739 -0.016689 5C 1f0 -0.003130 -0.000446 -0.004176 0.002706 -0.003749 -0.003660 5C 1f+1 -0.003739 0.013450 -0.002290 -0.003089 0.005255 -0.000589 5C 1f-1 -0.003231 -0.003261 0.005497 0.002376 -0.005179 0.002028 5C 1f+2 0.000105 -0.009908 -0.000552 0.003777 0.001929 0.003692 5C 1f-2 0.001741 -0.018056 0.005697 0.002906 0.007458 0.007213 5C 1f+3 -0.002021 0.017524 -0.004561 -0.006837 0.002917 -0.002566 5C 1f-3 0.004117 -0.012577 0.003898 0.003087 -0.003771 0.001266 6C 1s 0.024908 -0.014581 -0.012392 -0.014064 -0.014028 -0.008089 6C 2s 0.054020 -0.029176 -0.026014 -0.029984 -0.030526 -0.016206 6C 3s -0.101852 -0.175573 -0.072836 -0.044668 0.002006 -0.037774 6C 4s -0.456022 1.804260 1.030055 0.952893 0.684624 0.601850 6C 5s 2.454437 1.308724 0.453586 -0.185949 -4.882125 1.043707 6C 1pz -0.075984 -0.160939 -0.108940 0.008759 0.028611 -0.023179 6C 1px -0.094688 -0.043461 -0.098002 0.012116 -0.024628 -0.131763 6C 1py 0.068952 0.183447 0.139273 0.098950 -0.061828 0.047646 6C 2pz -0.023249 -0.276355 -0.142164 0.079541 -0.146555 -0.046384 6C 2px -0.016941 -0.086247 -0.161811 -0.034679 0.210062 -0.197723 6C 2py -0.158916 0.288321 0.119013 0.318642 -0.068721 0.064762 6C 3pz 0.139983 1.273870 -0.040469 -0.722404 -1.007386 0.073738 6C 3px 0.194341 0.057522 -0.146784 -0.179067 -0.749922 0.317961 6C 3py 0.763991 -1.362381 0.428027 -0.447452 2.349018 0.070278 6C 1dz2 0.008139 -0.005132 0.004214 -0.003792 0.004455 0.011268 6C 1dxz 0.006100 0.004689 0.005422 -0.001742 -0.005034 -0.000992 6C 1dyz -0.004228 -0.007521 -0.004662 -0.001944 0.001790 -0.012098 6C 1dx2y2 -0.008852 -0.000275 -0.013354 0.001517 0.000872 -0.014358 6C 1dxy -0.001922 -0.008951 -0.004096 -0.002564 0.007722 0.007454 6C 2dz2 0.005773 -0.013203 0.026936 -0.080617 0.051793 -0.046599 6C 2dxz 0.054493 0.049834 0.097228 0.007328 -0.021089 0.041948 6C 2dyz -0.168324 -0.137738 -0.084097 -0.024231 -0.078457 -0.007714 6C 2dx2y2 -0.094856 -0.029948 -0.027711 -0.022097 -0.119894 -0.051141 6C 2dxy -0.081326 -0.064468 -0.045386 -0.038831 0.090247 -0.020954 6C 1f0 -0.007005 0.000076 -0.002112 0.003219 0.004765 0.003922 6C 1f+1 0.000013 0.012203 0.002931 0.003962 -0.004746 0.000590 6C 1f-1 -0.002317 -0.002982 -0.001483 -0.006278 0.004597 -0.001534 6C 1f+2 -0.005860 -0.009765 -0.004896 0.000654 -0.001003 -0.001458 6C 1f-2 -0.006765 -0.016700 -0.005296 -0.004559 -0.007440 -0.002091 6C 1f+3 0.003704 0.015478 0.007451 0.005671 -0.002707 0.001305 6C 1f-3 0.002553 -0.012277 -0.002849 -0.005264 0.003348 -0.001288 7C 1s -0.002725 -0.002444 -0.013445 0.020014 -0.009236 -0.007742 7C 2s -0.006360 -0.005962 -0.027744 0.040982 -0.019132 -0.015160 7C 3s 0.126958 0.068294 -0.057443 0.143300 -0.044823 -0.066825 7C 4s -0.704814 -0.310980 0.955723 -1.796668 0.679761 0.815435 7C 5s -0.231496 -2.060225 -2.280729 -3.341981 -2.791236 -0.947226 7C 1pz 0.199723 0.052819 -0.056542 0.231322 0.009143 -0.047531 7C 1px 0.067362 0.019084 0.012971 0.007840 0.011279 0.014195 7C 1py 0.075803 0.072483 0.003783 0.162818 -0.059313 0.001379 7C 2pz 0.214765 0.029067 -0.166966 0.323976 0.032892 -0.090194 7C 2px 0.075847 0.007609 0.051219 0.097523 0.147246 -0.094058 7C 2py -0.110495 0.169524 0.003216 0.370926 -0.160864 -0.069282 7C 3pz 0.271343 -0.555491 0.587620 -1.937037 -0.748588 -0.256069 7C 3px -0.294164 0.040006 -0.107082 0.038439 0.033711 0.210320 7C 3py 0.998011 -0.704813 0.106342 -1.586353 0.316129 -0.178552 7C 1dz2 -0.007282 -0.006769 -0.004243 -0.007652 -0.003958 0.000572 7C 1dxz -0.008871 0.000781 0.001278 -0.002132 0.000094 0.007324 7C 1dyz -0.004368 -0.002257 0.001162 -0.014867 -0.002949 0.004396 7C 1dx2y2 0.008083 0.000395 0.003770 0.003838 0.001286 0.005336 7C 1dxy 0.002866 0.001844 0.004035 -0.003867 0.000117 0.005410 7C 2dz2 -0.188033 0.015394 0.067219 0.007138 0.052487 -0.052018 7C 2dxz -0.037418 0.003844 0.000439 -0.057386 -0.017286 -0.020669 7C 2dyz -0.151319 -0.106586 0.021956 -0.109683 0.108690 0.020934 7C 2dx2y2 0.025916 0.059803 -0.028330 0.017631 -0.112057 -0.063848 7C 2dxy -0.016798 -0.032034 -0.016166 -0.065001 -0.047133 0.100243 7C 1f0 -0.000980 -0.004753 0.001006 -0.010431 0.003273 0.001020 7C 1f+1 -0.007637 -0.004316 0.006002 -0.013112 0.001733 0.009225 7C 1f-1 -0.014220 -0.004280 0.004219 -0.010976 0.002766 0.004285 7C 1f+2 0.010463 0.002301 -0.006484 0.012324 -0.000126 0.000664 7C 1f-2 -0.003877 -0.002755 0.001147 -0.000099 0.005836 -0.003237 7C 1f+3 -0.002779 0.001408 -0.000910 0.000588 -0.001050 -0.000666 7C 1f-3 -0.001417 -0.004107 0.002689 -0.013707 -0.000771 0.008241 8C 1s -0.001385 -0.016557 -0.005716 -0.006688 0.028538 -0.016042 8C 2s -0.006633 -0.036037 -0.013290 -0.014469 0.059380 -0.034290 8C 3s 0.185462 0.066081 0.073807 -0.004284 0.093194 -0.024595 8C 4s -1.403556 0.232807 -0.282924 0.409446 -2.129436 1.205834 8C 5s 7.412471 -4.665679 1.203780 -2.132671 13.766571 -5.066237 8C 1pz -0.067331 -0.092190 -0.056959 -0.019577 0.053482 -0.034976 8C 1px -0.087155 -0.046293 -0.054986 0.012372 -0.012509 -0.018545 8C 1py 0.119119 0.079777 0.069279 0.000079 -0.036595 0.025479 8C 2pz 0.068626 -0.114915 -0.015983 -0.039341 0.163583 0.068794 8C 2px -0.223372 0.093043 -0.147815 0.132712 -0.127786 -0.168695 8C 2py 0.087665 -0.073901 -0.023901 -0.070263 -0.034982 -0.049583 8C 3pz 0.499521 0.440635 -0.135130 0.372631 -1.210949 0.161055 8C 3px 1.457217 0.600903 0.607957 -0.575423 0.345253 0.073854 8C 3py -1.496998 -0.536165 -0.321915 0.592284 0.417113 -0.000038 8C 1dz2 0.001320 -0.001070 -0.001345 0.001015 0.002315 -0.004109 8C 1dxz -0.001559 -0.003996 -0.002109 0.000762 0.001743 0.000558 8C 1dyz 0.002492 0.005922 0.004335 0.002652 -0.000858 0.003316 8C 1dx2y2 -0.000636 0.003860 0.002518 0.001969 -0.003517 0.003900 8C 1dxy 0.000163 0.005632 0.002450 0.001792 -0.001795 -0.003057 8C 2dz2 -0.011352 -0.003958 -0.022152 0.040501 0.003387 -0.042738 8C 2dxz -0.080404 -0.080269 -0.051391 0.011129 -0.007188 -0.003457 8C 2dyz 0.164027 0.154962 0.121397 0.015893 -0.037253 0.063193 8C 2dx2y2 0.063381 0.048177 0.050178 0.047678 -0.035238 0.118523 8C 2dxy 0.082083 0.087988 0.049410 0.012904 -0.033215 -0.036218 8C 1f0 -0.006255 -0.004306 -0.004844 -0.000755 0.002661 -0.003829 8C 1f+1 0.003619 0.003847 0.002353 0.000877 -0.001347 0.002942 8C 1f-1 -0.006524 -0.003730 -0.002854 -0.001114 -0.000963 -0.004320 8C 1f+2 -0.012526 -0.003495 -0.005953 0.002332 -0.007695 0.004054 8C 1f-2 -0.022243 -0.004334 -0.006637 0.003256 -0.017762 0.009085 8C 1f+3 0.007756 0.010208 0.006437 0.000665 -0.002430 0.001345 8C 1f-3 -0.000737 0.001158 -0.000068 -0.000551 -0.000683 0.001374 9C 1s -0.001654 0.010061 0.006459 0.029368 0.015635 -0.006608 9C 2s -0.000111 0.021978 0.013362 0.061864 0.031884 -0.014382 9C 3s -0.195939 -0.033461 0.046780 0.011629 0.102722 -0.000987 9C 4s 1.708562 -0.193740 -0.697367 -1.644620 -1.690785 0.366125 9C 5s -9.091075 2.323411 2.642294 12.913762 8.968991 -0.919061 9C 1pz 0.116745 0.044442 -0.001565 0.118962 0.011166 -0.015602 9C 1px 0.048631 0.007993 0.000409 0.013151 -0.020239 0.011558 9C 1py 0.098459 0.046599 0.004637 0.084965 0.005860 -0.009945 9C 2pz 0.004709 -0.087592 0.020751 0.049862 0.157689 0.010206 9C 2px 0.084653 0.027932 0.069227 -0.037895 -0.076275 0.152275 9C 2py 0.050159 0.136937 0.088693 0.071885 0.014079 -0.085217 9C 3pz 0.111100 -0.895303 -0.266003 -1.334224 -0.262132 0.163357 9C 3px -1.119246 -0.284278 0.151955 0.349028 0.498950 -0.362309 9C 3py -1.503764 -0.254796 0.087267 -0.181283 -0.078319 -0.386419 9C 1dz2 0.002734 0.000085 -0.000698 0.003729 0.001675 0.001324 9C 1dxz 0.003226 -0.000837 -0.000841 0.002531 0.000331 -0.001601 9C 1dyz 0.002393 0.001988 -0.001748 0.008359 -0.000691 -0.001275 9C 1dx2y2 0.001755 -0.001107 -0.000940 -0.007811 -0.001668 -0.000627 9C 1dxy 0.003391 -0.000552 -0.001335 0.000127 -0.003018 0.000051 9C 2dz2 0.148531 0.026655 -0.007218 0.088483 0.040241 0.018678 9C 2dxz 0.046443 -0.007994 -0.022214 0.019987 -0.010180 0.002080 9C 2dyz 0.159601 0.070398 -0.017717 0.159319 -0.025219 -0.021630 9C 2dx2y2 0.006233 -0.063543 -0.018837 -0.080105 0.040138 0.037834 9C 2dxy 0.044748 0.007005 -0.030383 0.009250 -0.035278 -0.038112 9C 1f0 -0.006253 -0.000840 0.001535 0.001091 0.002815 -0.000085 9C 1f+1 -0.010858 -0.000243 0.004329 0.002978 0.006818 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0.027665 -0.027545 2C 2dyz 0.006350 0.010225 0.005646 0.040590 -0.028508 -0.040212 2C 2dx2y2 -0.000298 0.000242 0.007657 0.042602 0.057874 -0.021337 2C 2dxy -0.031666 -0.009548 0.083068 0.006678 0.006051 -0.041815 2C 1f0 0.002017 0.001564 -0.001626 0.003135 0.003262 0.001037 2C 1f+1 -0.000756 0.001458 -0.002006 0.001388 0.005881 0.003088 2C 1f-1 -0.001170 -0.000715 -0.000998 0.000913 -0.001205 -0.003775 2C 1f+2 0.002383 0.003309 0.006164 0.000520 -0.008171 -0.005008 2C 1f-2 0.002703 -0.001535 0.003156 -0.000375 -0.000366 -0.003182 2C 1f+3 0.003966 -0.004418 0.002324 0.000294 -0.000167 -0.000735 2C 1f-3 -0.002311 -0.001537 -0.000617 0.003275 -0.002652 -0.003518 3C 1s -0.000011 -0.000480 -0.000256 -0.001948 -0.015729 0.010966 3C 2s 0.000542 -0.001376 -0.001075 -0.001912 -0.033011 0.022166 3C 3s 0.017918 0.026737 0.035064 -0.028158 -0.043743 0.038238 3C 4s -0.339651 0.030437 -0.128429 -0.033542 1.310532 -0.984174 3C 5s -0.038557 1.860426 1.704173 -5.459619-12.051050 11.015811 3C 1pz 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0.052712 -0.004499 0.002359 0.028382 3C 2dyz 0.047352 -0.008285 0.003498 0.074765 0.050765 -0.042051 3C 2dx2y2 0.021547 0.011826 0.053531 0.020501 0.042973 0.071572 3C 2dxy 0.000177 0.046001 0.087742 -0.063082 -0.029771 -0.025909 3C 1f0 0.000751 0.006880 0.011417 -0.006213 -0.002100 -0.001561 3C 1f+1 -0.001517 0.001436 0.000028 -0.002532 -0.001290 0.000205 3C 1f-1 -0.001468 -0.002510 -0.002506 0.000839 0.002659 -0.002063 3C 1f+2 0.003539 0.003898 -0.000672 0.004356 -0.000182 -0.000760 3C 1f-2 0.005156 0.001000 0.004757 0.001261 -0.010965 0.006155 3C 1f+3 -0.001638 -0.001286 0.002520 -0.004249 -0.003027 0.000522 3C 1f-3 0.003657 -0.002323 0.006794 -0.000454 -0.005657 0.004399 4C 1s 0.005977 -0.009852 -0.005216 -0.013928 0.006534 0.018340 4C 2s 0.013007 -0.020912 -0.010631 -0.029985 0.013985 0.039141 4C 3s -0.020485 0.037340 -0.030867 -0.026898 -0.023864 -0.105600 4C 4s -0.117320 0.290490 0.493740 1.118281 -0.032079 -0.177590 4C 5s 0.913024 -4.133864 -1.988638 -4.694570 2.564370 7.519023 4C 1pz 0.028387 0.013472 0.041877 -0.048821 -0.053317 0.005994 4C 1px -0.067751 0.057389 -0.009485 0.068501 0.051098 0.037256 4C 1py -0.014744 0.004342 -0.038355 0.012596 0.056354 -0.036465 4C 2pz -0.118983 0.027365 -0.074306 0.124629 -0.025193 0.199479 4C 2px 0.470635 -0.320868 0.606165 -0.306374 -0.103602 -0.062738 4C 2py 0.110650 -0.164016 0.060231 0.042007 0.105785 -0.115243 4C 3pz -0.774515 2.162779 0.823467 3.670184 -0.031393 -3.819607 4C 3px 1.469803 -1.065427 0.394657 0.583679 -1.004264 -0.780984 4C 3py 0.126186 0.800349 1.199885 1.931572 -1.176667 -1.776461 4C 1dz2 -0.005943 0.001549 -0.002263 0.007229 0.002943 -0.000992 4C 1dxz 0.009795 -0.005871 0.006157 -0.010468 -0.008718 -0.007772 4C 1dyz 0.001925 0.007059 0.000081 0.005824 0.001537 -0.010856 4C 1dx2y2 -0.000038 -0.004017 0.000925 0.003288 0.001083 0.012379 4C 1dxy 0.004954 -0.003169 0.003655 -0.005614 -0.004786 -0.001083 4C 2dz2 -0.095455 0.179735 -0.077679 0.079007 0.019257 0.058599 4C 2dxz 0.198119 -0.051663 0.274656 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0.243987 -0.079019 0.146637 5C 2dyz 0.027980 -0.117492 -0.013603 0.060222 -0.036537 0.135013 5C 2dx2y2 0.128198 -0.109764 0.024743 0.116139 0.076077 -0.074299 5C 2dxy -0.161577 0.170984 -0.167708 -0.279851 0.022000 -0.114456 5C 1f0 0.006540 -0.003468 0.006378 0.011287 -0.001719 0.006297 5C 1f+1 -0.006855 0.013869 -0.008325 -0.006958 -0.008529 0.008461 5C 1f-1 0.005946 -0.008643 0.000554 0.007141 -0.001257 0.005524 5C 1f+2 0.001153 0.003743 0.000164 0.000840 -0.001486 -0.003280 5C 1f-2 -0.009412 0.006723 0.000943 -0.018064 0.007427 -0.018073 5C 1f+3 -0.007919 0.010166 0.001015 -0.007816 -0.006684 0.010697 5C 1f-3 0.005393 -0.007124 0.006217 0.001429 0.006177 -0.014473 6C 1s -0.008800 0.003797 -0.003020 0.015335 -0.015457 0.007360 6C 2s -0.019399 0.009114 -0.005352 0.034010 -0.034034 0.014774 6C 3s 0.070155 -0.017395 -0.063004 -0.055568 0.108706 -0.043801 6C 4s -0.013801 -0.092144 0.606019 -0.608671 -0.078129 0.129847 6C 5s -2.246850 -0.989948 -0.904740 4.676266 -5.371325 1.837414 6C 1pz 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0.224918 0.157918 0.022539 6C 2dyz -0.104972 -0.037514 -0.023213 0.053028 0.061915 0.008655 6C 2dx2y2 -0.188148 0.013948 0.044929 0.137401 -0.069629 0.165715 6C 2dxy 0.216065 -0.041144 -0.155612 -0.273318 -0.115265 -0.136956 6C 1f0 0.005513 -0.003916 -0.005648 -0.010824 -0.006373 -0.001323 6C 1f+1 -0.014417 -0.002492 0.009317 0.008383 -0.008651 0.010666 6C 1f-1 0.010133 0.000502 0.000355 -0.006432 -0.004233 -0.003038 6C 1f+2 -0.001795 -0.002749 -0.000467 -0.000830 -0.001167 0.001232 6C 1f-2 -0.011169 0.002389 -0.001582 0.017060 0.014477 0.005018 6C 1f+3 -0.012064 -0.000369 -0.000180 0.009014 -0.006514 0.012906 6C 1f-3 0.009403 0.000765 -0.007093 -0.002822 0.008408 -0.010255 7C 1s -0.013474 0.000265 -0.006457 -0.015011 -0.010692 -0.007689 7C 2s -0.029032 0.000444 -0.012979 -0.032106 -0.023697 -0.016621 7C 3s 0.053618 0.023557 -0.045192 -0.030969 0.065282 0.148624 7C 4s 0.324764 -0.064568 0.654230 1.196409 -0.012516 -0.863097 7C 5s -3.799421 -1.229279 -2.852782 -5.257549 -3.816094 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5C 2px -0.517386 0.124050 0.018183 -0.268111 0.714254 0.003236 5C 2py -0.108982 -0.104336 0.075990 -0.042891 0.129497 0.057507 5C 3pz 0.024186 2.933218 1.224728 0.353239 0.064494 2.121355 5C 3px -0.648177 1.848704 1.280125 0.297817 0.243537 1.918352 5C 3py 0.663451 -3.999819 -2.330669 -1.105711 -0.561098 -2.901283 5C 1dz2 -0.002381 -0.007402 -0.007571 0.002781 -0.001330 -0.000989 5C 1dxz -0.006496 -0.002448 -0.005186 0.003755 0.001980 0.006613 5C 1dyz -0.002539 -0.007833 0.003951 -0.006838 0.002317 -0.005624 5C 1dx2y2 -0.012743 0.004274 -0.005857 0.008327 0.001896 -0.003682 5C 1dxy 0.005380 -0.003347 -0.002801 -0.000398 -0.007832 -0.006745 5C 2dz2 0.119245 -0.060363 -0.049027 0.048156 -0.109175 0.001275 5C 2dxz -0.101413 -0.061738 0.045221 -0.078865 0.194144 -0.118636 5C 2dyz -0.073032 0.020950 -0.026162 -0.012261 0.128044 0.121010 5C 2dx2y2 -0.127146 0.136271 -0.081779 0.045911 0.212675 0.097262 5C 2dxy 0.245685 0.050784 -0.000635 0.075745 -0.164096 0.023183 5C 1f0 -0.006834 -0.004671 0.001925 -0.006338 0.005610 0.002730 5C 1f+1 0.008036 -0.006022 0.002045 0.001536 -0.008749 -0.002018 5C 1f-1 -0.006484 -0.002859 -0.003883 -0.000600 0.006330 -0.000303 5C 1f+2 0.002779 -0.002713 -0.001146 0.001448 -0.001278 -0.002546 5C 1f-2 0.015402 0.001721 -0.002673 0.004916 -0.018875 -0.001361 5C 1f+3 0.008551 -0.006224 0.005021 -0.004171 -0.013734 0.002346 5C 1f-3 -0.004060 0.006859 -0.002529 0.002053 -0.000323 0.001084 6C 1s 0.014090 -0.016469 0.002391 0.003306 0.003309 0.002007 6C 2s 0.031572 -0.035189 0.005867 0.008371 0.007585 0.004964 6C 3s -0.132740 -0.005555 -0.051895 -0.047009 -0.026396 -0.014530 6C 4s 0.196134 1.099982 0.384372 0.223584 0.057951 -0.171077 6C 5s 4.540354 -8.604698 -0.480057 -1.333169 1.067808 2.160984 6C 1pz -0.011274 0.005715 0.008185 -0.025666 -0.042396 -0.003960 6C 1px -0.013228 0.043427 0.020900 0.047556 0.054568 -0.021273 6C 1py -0.083749 -0.046708 -0.000013 -0.047649 -0.022737 -0.019059 6C 2pz -0.328481 -0.008250 -0.031577 -0.002003 -0.294095 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0.000399 0.003953 0.000244 0.008764 0.001612 6C 1f+1 0.002764 0.001014 0.003771 0.003383 -0.008276 -0.004601 6C 1f-1 0.007152 0.003605 -0.000948 -0.004018 0.005466 0.000938 6C 1f+2 -0.004450 0.003268 0.000213 -0.000035 -0.002293 -0.001774 6C 1f-2 -0.019482 0.005111 -0.002935 0.010446 -0.017728 0.000648 6C 1f+3 0.005608 -0.000950 0.005994 0.010872 -0.007659 -0.000998 6C 1f-3 -0.010342 -0.000405 -0.005140 0.000212 -0.001550 0.003736 7C 1s -0.015838 0.011458 0.015859 0.000755 0.006592 0.000615 7C 2s -0.033530 0.026661 0.035143 0.002814 0.015351 0.001975 7C 3s 0.059347 -0.089676 -0.059564 -0.058238 -0.033759 0.003215 7C 4s 0.404043 -0.145338 -0.547849 0.464635 -0.097581 0.074966 7C 5s -7.019484 4.230823 6.732263 -1.695772 0.988607 -2.878862 7C 1pz -0.000019 -0.002675 0.011577 0.027710 0.008290 0.025660 7C 1px 0.050183 -0.021705 -0.020154 -0.047913 0.020128 -0.059034 7C 1py 0.003605 0.052810 0.003436 0.035458 0.026213 -0.002572 7C 2pz 0.097460 -0.062855 -0.053766 -0.119318 -0.324427 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-0.000803 -0.000579 -0.000028 0.001027 35O 1dx2y2 0.000879 -0.001050 -0.001087 -0.002765 -0.008001 -0.003033 35O 1dxy 0.001012 -0.002048 0.000894 0.000349 -0.005917 0.002553 35O 2dz2 -0.004208 0.012991 0.005611 -0.016701 -0.027248 -0.011460 35O 2dxz -0.004648 0.001793 0.003520 0.006191 0.006839 -0.001524 35O 2dyz -0.000128 -0.005042 -0.008548 -0.003263 -0.005309 -0.007013 35O 2dx2y2 0.010222 0.000020 -0.011919 0.008648 0.027429 0.000826 35O 2dxy -0.008105 -0.004476 -0.011719 0.006567 0.032630 0.017425 35O 1f0 0.000446 -0.000053 -0.000556 -0.000403 -0.001015 0.000460 35O 1f+1 0.000628 0.000735 0.001144 -0.000464 -0.002989 -0.000310 35O 1f-1 0.001614 -0.000093 0.000536 -0.000183 -0.000978 0.000183 35O 1f+2 -0.000636 0.000706 0.000643 0.000309 0.001146 0.000316 35O 1f-2 0.000125 -0.000083 0.000337 0.000563 0.000400 -0.000642 35O 1f+3 -0.000836 0.000336 0.000163 -0.000169 -0.000420 -0.000736 35O 1f-3 0.000422 0.000912 0.000656 -0.001157 -0.003132 -0.001410 192 193 194 195 196 197 0.55309 0.55618 0.56215 0.56702 0.57475 0.57729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.006145 -0.007638 -0.004130 0.005391 -0.001440 0.001255 0Cr 2s -0.015555 0.018127 0.012263 -0.016350 0.003694 -0.013271 0Cr 3s 0.058766 -0.075057 -0.036218 0.046831 -0.013636 -0.005824 0Cr 4s 0.033206 -0.012002 -0.039983 0.069554 -0.003489 0.149053 0Cr 5s -0.363987 0.079552 0.119003 -0.550713 0.367825 -1.315793 0Cr 6s -0.774705 -0.433764 0.043729 -0.551280 -0.361156 0.331040 0Cr 1pz 0.007191 -0.000332 0.007051 -0.001366 0.005948 0.019275 0Cr 1px 0.003941 -0.019104 -0.009646 0.007423 -0.005679 0.013171 0Cr 1py 0.011712 -0.002310 -0.003925 -0.010708 -0.003186 -0.002993 0Cr 2pz -0.021502 0.002369 -0.022699 0.004103 -0.017027 -0.056504 0Cr 2px -0.011960 0.052350 0.025871 -0.020976 0.015455 -0.035003 0Cr 2py -0.033456 0.005370 0.013059 0.031488 0.008672 0.009483 0Cr 3pz -0.023281 -0.015241 0.019350 -0.005089 -0.038045 -0.053257 0Cr 3px 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0.280915 0.221719 0.112080 1Cr 3dxy 0.234466 -0.093654 -0.063259 -0.579406 0.244127 0.011630 1Cr 4pz 0.776373 0.022228 0.401065 0.345819 1.414778 0.618620 1Cr 4px 0.343092 1.431814 0.964652 0.399055 0.269896 0.423520 1Cr 4py 1.316328 -0.119412 -0.382309 -0.896645 -0.182331 -0.257962 1Cr 4dz2 -0.374464 0.021515 -0.059875 -0.116044 -0.029201 0.661757 1Cr 4dxz -0.346567 -0.217051 0.191447 -0.035193 0.723916 0.517084 1Cr 4dyz 0.089904 -0.033038 0.113122 0.290343 0.270423 -0.162746 1Cr 4dx2y2 0.503060 -0.027922 0.418601 0.258043 -0.548501 0.310048 1Cr 4dxy 0.102072 -0.034499 0.099231 -0.375192 -0.063539 0.092159 1Cr 1f0 0.000711 0.005536 0.000461 -0.004269 -0.002627 -0.003794 1Cr 1f+1 -0.001168 0.000703 -0.001701 0.000087 -0.006003 -0.000278 1Cr 1f-1 0.003020 -0.001862 -0.001912 -0.000746 0.002526 0.001560 1Cr 1f+2 0.002005 -0.002633 -0.003327 -0.003763 -0.001532 0.002480 1Cr 1f-2 0.001472 -0.001671 -0.001523 0.002808 0.001494 0.000076 1Cr 1f+3 0.001889 -0.003880 -0.002207 -0.002235 0.001653 -0.001014 1Cr 1f-3 -0.001390 -0.002156 -0.000420 0.007469 -0.004181 0.000244 2C 1s 0.004647 -0.006959 -0.005651 0.002915 0.011000 0.000579 2C 2s 0.011082 -0.015166 -0.011203 0.007807 0.025425 -0.000305 2C 3s -0.015128 0.006982 0.001445 -0.017770 0.000855 0.010987 2C 4s -0.141140 0.334062 0.584093 -0.211129 -0.978329 -0.004860 2C 5s 2.132281 -9.781130-10.793731 -2.081280 8.387229 5.483325 2C 1pz 0.075757 -0.078133 0.080490 -0.023573 0.013151 0.047596 2C 1px 0.062535 -0.023522 0.088812 -0.023642 0.008475 0.022419 2C 1py -0.031685 0.054404 -0.143405 0.018019 0.066307 -0.006001 2C 2pz 0.635793 -0.580705 0.529315 -0.064258 0.085037 0.321328 2C 2px 0.320984 -0.129683 0.486170 -0.098283 0.096371 0.098661 2C 2py -0.205515 0.297360 -0.957618 0.197380 0.464350 -0.057458 2C 3pz 0.477021 -1.056084 -2.743495 -0.409939 1.576468 0.950744 2C 3px -0.912843 -0.344354 -1.418936 -0.215160 -0.274526 -0.549020 2C 3py 0.426586 -1.856692 0.299992 -0.606677 0.178647 0.975874 2C 1dz2 0.000235 -0.001873 -0.001377 0.000292 0.001845 0.001722 2C 1dxz -0.002904 -0.001195 -0.002901 0.000724 0.000937 0.002920 2C 1dyz 0.000152 -0.001827 -0.004882 0.000613 0.000482 -0.000742 2C 1dx2y2 -0.001098 0.004237 -0.001737 0.001155 0.000718 0.002153 2C 1dxy 0.000077 -0.000284 0.000630 0.000756 -0.001927 0.000574 2C 2dz2 -0.024836 -0.011703 -0.034042 0.047934 0.066488 0.100438 2C 2dxz 0.044261 0.008161 0.005120 0.041937 0.020976 0.030791 2C 2dyz 0.025701 -0.038545 -0.041329 0.010737 -0.008185 -0.039185 2C 2dx2y2 -0.117029 0.034782 -0.082219 0.003249 -0.018935 -0.011156 2C 2dxy -0.011838 -0.050421 -0.068857 0.007088 -0.059805 -0.007126 2C 1f0 -0.007499 0.009104 -0.012451 0.001624 0.000519 -0.001912 2C 1f+1 -0.002528 0.005312 -0.004530 -0.000051 -0.003543 -0.002185 2C 1f-1 0.002524 -0.004892 0.000325 -0.000244 -0.002824 -0.000048 2C 1f+2 0.002953 -0.002430 -0.000554 0.002192 0.006678 -0.004762 2C 1f-2 0.000957 -0.001671 -0.001117 0.001045 -0.002820 0.000720 2C 1f+3 -0.004200 0.004217 -0.011682 0.003004 0.002752 -0.000257 2C 1f-3 -0.000439 -0.001540 -0.003020 0.002612 0.003780 0.000984 3C 1s -0.007836 -0.004763 0.000245 0.007839 0.007055 -0.001559 3C 2s -0.018196 -0.009671 0.000490 0.017289 0.016339 -0.006353 3C 3s 0.025607 0.009234 0.012956 0.007834 -0.004890 0.036069 3C 4s 0.545904 0.333998 -0.201802 -0.526501 -0.515410 0.014422 3C 5s -4.249110-10.418208 -1.937533 8.228292 3.720811 6.401882 3C 1pz -0.064453 -0.022554 0.001598 0.034644 0.028792 0.030077 3C 1px -0.010797 0.016543 -0.014871 0.065764 0.031164 0.027816 3C 1py -0.026021 0.006675 -0.005590 -0.017081 -0.006757 -0.005661 3C 2pz -0.461951 -0.166392 0.009173 0.217097 0.258040 0.129205 3C 2px -0.045023 0.080152 -0.151631 0.417101 0.211939 0.136755 3C 2py -0.006235 0.090695 -0.021608 -0.137820 -0.121278 -0.026363 3C 3pz -0.272880 -0.879905 -0.280776 1.033125 0.460805 0.736376 3C 3px 0.397062 -1.413611 -0.549087 -0.009904 -0.467846 0.043368 3C 3py 0.755690 1.275747 0.218562 -1.344017 -0.720970 -1.541958 3C 1dz2 0.001665 -0.001733 -0.000013 0.000657 -0.000203 0.001327 3C 1dxz -0.000085 -0.004101 -0.000419 -0.000374 -0.001195 0.003394 3C 1dyz 0.000734 0.001606 0.001629 -0.001923 -0.001143 -0.001758 3C 1dx2y2 0.001082 0.001907 0.001721 -0.001163 -0.001332 0.002574 3C 1dxy 0.001054 0.002282 0.001193 0.000653 -0.000559 0.000157 3C 2dz2 0.065873 0.012615 0.004170 0.009577 0.039470 0.107102 3C 2dxz -0.003226 0.022936 0.048021 0.000872 0.009168 0.007285 3C 2dyz -0.006025 0.054656 0.036992 -0.021738 -0.000819 -0.024031 3C 2dx2y2 0.070204 -0.054041 0.030984 -0.064873 -0.062514 -0.002556 3C 2dxy 0.050718 0.068226 -0.027344 0.013722 -0.062543 -0.010704 3C 1f0 0.007607 0.006929 0.000142 -0.003262 -0.005241 -0.001775 3C 1f+1 0.000615 0.000316 -0.000525 -0.000311 0.001636 -0.000831 3C 1f-1 0.001288 -0.001510 0.000080 0.000250 0.000059 0.002246 3C 1f+2 -0.003131 0.003182 0.001053 0.002962 0.003054 -0.002830 3C 1f-2 -0.001770 0.000247 0.001651 0.004596 0.003870 -0.002868 3C 1f+3 0.001455 0.000709 0.000739 0.000862 -0.000322 0.001051 3C 1f-3 0.003347 0.000177 0.002463 -0.003213 -0.002012 -0.002033 4C 1s 0.004889 -0.003464 -0.000552 0.004128 -0.000809 0.003361 4C 2s 0.009443 -0.008414 -0.002231 0.010576 -0.003814 0.006594 4C 3s 0.043227 -0.057549 -0.031934 -0.072428 0.152974 0.046224 4C 4s -0.480945 0.462877 -0.026207 0.135070 -0.959877 -0.275295 4C 5s -0.147251 6.895353 6.333168 1.515655 -3.462857 -2.840928 4C 1pz 0.016699 0.059015 0.045088 -0.035955 0.044869 -0.007762 4C 1px -0.002940 0.025486 -0.057952 0.023585 -0.026547 -0.000923 4C 1py 0.023527 -0.005296 0.044476 0.016174 0.014274 -0.009118 4C 2pz -0.088789 0.295601 0.222819 0.014061 -0.272654 -0.148181 4C 2px 0.225865 -0.118068 -0.087875 0.406682 -0.082340 -0.016074 4C 2py 0.027960 0.023342 0.180326 0.142941 -0.181190 0.001055 4C 3pz 1.225664 -3.644987 -3.661923 -1.302745 2.484997 2.446252 4C 3px 0.383188 -0.633945 -0.182092 0.287660 1.078380 1.061629 4C 3py 1.071735 -2.061946 -2.461196 -1.234121 1.644123 1.604411 4C 1dz2 0.003779 -0.002146 -0.011514 -0.004306 0.006593 0.001951 4C 1dxz 0.008380 -0.004285 -0.004162 0.003187 0.008136 0.003428 4C 1dyz 0.006783 -0.007409 0.000193 -0.000269 0.000759 0.008873 4C 1dx2y2 -0.013030 0.004479 -0.006327 0.001245 -0.008415 -0.009441 4C 1dxy -0.001988 -0.005219 -0.003010 0.002394 -0.004057 -0.000562 4C 2dz2 -0.213921 0.106888 -0.025330 -0.038297 -0.087225 -0.182729 4C 2dxz 0.002327 -0.053479 -0.005272 0.073109 -0.022405 -0.057506 4C 2dyz -0.196199 0.088622 0.111471 -0.055211 -0.182369 -0.019415 4C 2dx2y2 0.166945 0.077310 0.095102 0.047125 -0.059540 0.058800 4C 2dxy 0.060376 0.024797 0.009187 0.120270 -0.025563 -0.123724 4C 1f0 0.001747 -0.005192 -0.004210 -0.000348 0.005115 -0.004044 4C 1f+1 -0.001549 -0.010224 -0.010669 -0.005063 0.011210 0.003300 4C 1f-1 -0.002303 0.001009 -0.005400 -0.001968 0.000713 0.002702 4C 1f+2 -0.005030 0.015396 0.005606 -0.001725 -0.009436 -0.003847 4C 1f-2 0.004448 -0.001527 0.002669 0.008608 0.000129 -0.002238 4C 1f+3 -0.003212 0.001966 0.004746 -0.006155 -0.000922 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2C 5s 3.375539 -2.767044 3.631502 -1.005200 2.698421 2.843609 2C 1pz 0.010880 0.025930 0.064333 -0.023402 -0.027486 -0.017175 2C 1px 0.048127 -0.133901 -0.120270 0.030965 0.012193 0.117824 2C 1py 0.047185 -0.052509 -0.026102 0.035104 0.042270 -0.015812 2C 2pz 0.022148 0.211648 0.483029 -0.321131 -0.242637 -0.225748 2C 2px 0.259530 -0.893565 -0.782641 0.147865 0.009587 0.678854 2C 2py 0.207581 -0.395596 -0.181197 0.091761 0.229677 0.116144 2C 3pz 0.829794 -0.679069 0.034608 0.353882 1.043025 0.644965 2C 3px -1.374903 1.795625 1.583550 -1.035722 -0.327019 -1.607686 2C 3py -0.679863 0.778753 0.770998 -0.630301 0.033764 0.694231 2C 1dz2 -0.000378 -0.005254 -0.002424 -0.000524 0.001983 0.003265 2C 1dxz -0.002259 0.007795 0.005597 -0.000902 -0.000299 -0.007223 2C 1dyz -0.002006 0.000134 0.000058 -0.002872 -0.000430 0.001735 2C 1dx2y2 0.001906 -0.003504 -0.001392 0.001507 0.000809 -0.005919 2C 1dxy -0.001323 0.005494 0.003509 -0.002417 0.000154 -0.002480 2C 2dz2 0.033832 -0.110785 -0.038060 0.002438 0.026920 -0.023510 2C 2dxz -0.043560 0.040948 0.046161 -0.002827 0.022170 -0.021487 2C 2dyz -0.011495 -0.043754 0.024847 -0.052107 -0.009992 0.107501 2C 2dx2y2 -0.019911 0.028795 -0.006947 0.008579 0.059421 0.012036 2C 2dxy -0.087655 0.100158 0.074021 -0.124299 -0.039740 -0.179758 2C 1f0 0.004510 0.000250 -0.004202 0.005167 0.007359 0.001646 2C 1f+1 0.000554 -0.002303 -0.004538 0.001162 0.004667 0.000349 2C 1f-1 0.001080 0.001995 0.003358 -0.003393 -0.000427 -0.000395 2C 1f+2 -0.004063 -0.005175 0.003550 -0.004896 -0.006292 -0.003530 2C 1f-2 -0.004575 0.004795 0.008040 -0.004052 0.000090 -0.002597 2C 1f+3 -0.002503 0.003283 0.006451 -0.000345 0.001890 -0.003860 2C 1f-3 -0.002234 -0.006439 -0.000996 -0.003715 -0.003048 0.000392 3C 1s 0.001523 0.008032 -0.000457 -0.004229 0.004535 0.011986 3C 2s 0.001519 0.018680 -0.001407 -0.007472 0.009715 0.032576 3C 3s 0.041361 0.055302 0.023409 -0.073383 -0.006294 -0.035080 3C 4s -0.291479 -0.853200 0.240496 0.509794 -0.427634 -0.579321 3C 5s 0.955380 0.096497 -3.259478 0.382486 8.288813 -5.561478 3C 1pz 0.009339 -0.001146 -0.038386 -0.002747 0.021703 -0.001270 3C 1px 0.075084 0.081928 0.092457 -0.102630 -0.013983 0.098531 3C 1py -0.015959 0.010519 0.021530 -0.000793 -0.026447 0.059746 3C 2pz 0.088337 -0.017441 -0.221890 0.052463 0.169931 -0.015895 3C 2px 0.446698 0.539343 0.589621 -0.640799 -0.135780 0.889756 3C 2py -0.038290 0.122937 0.181360 -0.047951 -0.225613 0.068500 3C 3pz 0.285478 0.078297 0.080624 -0.158226 0.903039 -1.310642 3C 3px -1.614719 -1.016809 -1.035851 2.191679 0.973259 -1.516860 3C 3py 0.156256 0.120101 0.030080 0.345803 -0.921235 0.231537 3C 1dz2 -0.000139 0.001395 0.000791 -0.000211 0.001286 0.000085 3C 1dxz -0.003303 -0.004539 -0.003475 0.004953 0.001811 -0.007791 3C 1dyz -0.001090 -0.002110 -0.003375 0.001090 -0.001728 -0.004817 3C 1dx2y2 0.001612 -0.001098 -0.000490 0.000863 -0.001544 -0.005318 3C 1dxy 0.003667 0.004384 0.003694 -0.004006 -0.001630 0.003249 3C 2dz2 0.034694 0.024621 0.042308 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4C 5s -2.260886 0.816220 -2.178596 -0.071069 -2.232110 -2.073779 4C 1pz 0.084399 -0.027518 -0.037519 0.048616 0.025276 0.000561 4C 1px -0.005378 0.043293 0.114437 -0.042619 -0.020512 -0.109127 4C 1py 0.042400 -0.005651 0.005264 -0.006109 -0.059427 -0.004926 4C 2pz -0.289694 0.148992 -0.244868 -0.041427 -0.056106 -0.058886 4C 2px -0.004100 -0.376330 0.660529 0.088633 -0.198992 -0.029901 4C 2py -0.121718 -0.076182 0.138473 0.021457 -0.155948 -0.102237 4C 3pz -0.955929 1.082220 1.634404 -1.587302 1.058690 1.078286 4C 3px 1.126694 -0.016644 0.234024 0.929215 0.127346 0.349014 4C 3py 0.034311 0.565693 1.147379 -0.380917 0.876387 0.362165 4C 1dz2 0.007656 0.001650 -0.002134 -0.002514 0.002943 0.003637 4C 1dxz 0.013569 -0.004512 0.011625 0.006818 0.001326 0.007637 4C 1dyz 0.006024 -0.002660 0.002541 0.002823 0.006252 0.000898 4C 1dx2y2 -0.012804 0.001063 -0.001756 0.001489 -0.003119 0.009082 4C 1dxy -0.001234 -0.005465 0.005634 0.002923 -0.004722 -0.003725 4C 2dz2 -0.063515 0.246753 -0.084840 -0.039788 -0.002077 -0.034335 4C 2dxz -0.036053 -0.183467 0.074717 0.008052 -0.028772 0.190301 4C 2dyz -0.189820 0.092219 -0.020096 0.006689 -0.035461 0.013349 4C 2dx2y2 -0.065328 -0.042853 -0.019111 0.012963 -0.067509 0.041797 4C 2dxy -0.085467 -0.120375 0.104062 0.005848 -0.031346 -0.057223 4C 1f0 0.005975 0.001321 0.003059 -0.004178 0.002558 0.005317 4C 1f+1 0.014284 -0.000375 0.003326 -0.004275 0.004298 0.006836 4C 1f-1 0.001140 0.006890 -0.004318 -0.005871 0.001904 -0.000585 4C 1f+2 -0.010451 0.008092 -0.011303 0.004635 -0.004001 -0.007531 4C 1f-2 -0.001015 -0.007795 0.003876 0.000367 -0.000132 0.004014 4C 1f+3 0.001702 0.008722 -0.005638 -0.000544 0.000334 -0.001020 4C 1f-3 0.012934 0.014915 -0.008492 -0.005654 0.009648 -0.000555 5C 1s -0.001417 -0.005619 0.003344 0.002110 -0.000063 0.002618 5C 2s -0.006320 -0.011352 0.008109 0.005380 0.000371 0.005872 5C 3s 0.200623 -0.091502 -0.035397 -0.036471 -0.040018 0.025642 5C 4s -1.355492 0.916420 0.075474 0.120284 0.629847 -0.636494 5C 5s -0.934530 0.381356 1.547098 0.306094 -4.305765 3.443222 5C 1pz 0.052423 0.016650 0.016721 -0.042714 -0.015190 0.030389 5C 1px 0.025540 -0.008578 -0.084858 0.065749 -0.022455 -0.121961 5C 1py -0.060517 0.004253 0.004891 0.043812 0.064558 -0.024299 5C 2pz -0.210338 0.044264 0.275748 0.086345 0.054460 0.140988 5C 2px 0.093370 0.307752 -0.787876 -0.199855 0.068965 -0.186001 5C 2py 0.212875 -0.066494 -0.194654 -0.078265 -0.000001 -0.109657 5C 3pz -1.338936 -0.743218 -0.331772 1.433546 2.184205 -1.448955 5C 3px 0.234661 -0.593845 -1.118812 -0.751156 0.910915 -2.002784 5C 3py 1.242498 0.744894 0.645919 -1.870199 -3.106387 2.642329 5C 1dz2 0.004794 -0.003828 0.001839 0.003082 -0.002844 0.000244 5C 1dxz 0.008077 -0.004213 -0.009110 -0.010360 0.000326 0.000314 5C 1dyz -0.000055 -0.001131 -0.005934 0.001326 -0.008226 0.002731 5C 1dx2y2 -0.010438 0.005097 -0.009446 0.001454 0.003072 0.003040 5C 1dxy -0.011414 -0.001512 0.010597 0.007484 -0.002757 0.013551 5C 2dz2 0.033427 -0.105268 0.059018 0.040062 -0.043680 -0.060211 5C 2dxz -0.020238 0.052136 -0.118769 -0.015832 -0.048557 0.139571 5C 2dyz 0.217517 0.046080 -0.067796 -0.179092 0.040589 0.098534 5C 2dx2y2 0.029332 0.176262 -0.102718 -0.151600 0.084911 0.071401 5C 2dxy 0.018927 -0.090668 0.145204 -0.025832 -0.019440 -0.013723 5C 1f0 0.007184 0.000899 -0.010172 -0.004530 0.000443 0.002390 5C 1f+1 0.007884 -0.014521 0.004407 0.005448 -0.004089 -0.003521 5C 1f-1 0.002281 0.004518 -0.005578 -0.003736 -0.000786 0.000168 5C 1f+2 -0.001575 0.002207 0.002257 -0.002369 -0.000805 -0.003631 5C 1f-2 -0.011293 -0.000643 0.015833 0.004985 -0.000460 -0.008835 5C 1f+3 0.008443 -0.017518 0.008253 0.004258 -0.004393 0.002852 5C 1f-3 -0.007809 0.010669 -0.001553 -0.003664 0.003538 0.000268 6C 1s -0.000585 -0.005949 -0.002468 0.002634 0.001332 0.000148 6C 2s -0.004249 -0.012034 -0.006554 0.006185 0.002004 0.000968 6C 3s 0.178481 -0.092889 0.053673 -0.015455 0.087026 -0.048996 6C 4s -1.133667 0.941448 -0.234881 -0.089449 -1.002164 0.668661 6C 5s -1.727435 0.159425 -1.525035 0.784118 3.550838 -3.602448 6C 1pz -0.049501 -0.011168 0.011040 0.032129 -0.037126 0.024579 6C 1px -0.028559 -0.002101 -0.065660 -0.070119 0.117341 0.036070 6C 1py 0.039255 -0.005619 0.007307 -0.036884 0.057709 -0.048976 6C 2pz 0.214634 -0.019166 0.255644 -0.056420 -0.146650 -0.117160 6C 2px -0.074421 -0.394505 -0.758772 0.139871 0.351599 0.073757 6C 2py -0.205895 0.049519 -0.180379 0.049287 0.100226 0.052471 6C 3pz 0.774058 0.678775 -0.284469 -1.169717 1.635489 -2.130510 6C 3px -0.530372 0.513609 -1.081070 0.756033 2.033161 -0.696882 6C 3py -0.457698 -0.679987 0.502953 1.563821 -2.933464 2.791726 6C 1dz2 0.003389 -0.004344 -0.002301 0.003207 0.003207 -0.001999 6C 1dxz 0.006655 -0.003700 0.011034 -0.008788 0.001411 -0.001063 6C 1dyz -0.002285 -0.000600 0.005012 0.003324 0.002832 -0.008892 6C 1dx2y2 -0.011778 0.006081 0.009760 0.000421 -0.002596 0.002950 6C 1dxy -0.011852 -0.002750 -0.009083 0.006187 0.013654 0.000001 6C 2dz2 -0.010528 -0.105885 -0.065845 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0.018947 6C 2pz -0.145170 -0.080389 0.123039 -0.110939 -0.028088 0.161564 6C 2px 0.068488 0.282169 -0.145597 -0.179741 0.285392 0.014020 6C 2py 0.168454 0.073830 0.054339 0.010302 0.188489 -0.063481 6C 3pz -0.024396 -2.158661 1.009553 -2.242289 -0.840710 -0.031816 6C 3px -0.239882 -0.073266 -0.195898 -1.702385 0.286759 -0.722129 6C 3py 0.460597 1.822405 -1.106376 2.393784 1.201612 -0.195508 6C 1dz2 -0.001614 0.003408 -0.007550 -0.009345 -0.002219 -0.001600 6C 1dxz -0.003617 -0.002535 -0.002174 0.001854 -0.003095 0.013712 6C 1dyz -0.008157 -0.008944 0.000330 -0.005560 -0.002645 -0.001097 6C 1dx2y2 0.006330 0.006571 0.006727 0.004851 -0.002016 -0.005169 6C 1dxy 0.002180 0.008714 -0.002617 -0.001153 0.005359 0.001199 6C 2dz2 -0.086025 0.098953 -0.112351 -0.011555 -0.131439 -0.046657 6C 2dxz -0.050162 0.028156 0.028402 0.036024 -0.089732 -0.029381 6C 2dyz -0.044378 -0.177287 0.022667 -0.054654 0.025576 0.047944 6C 2dx2y2 0.041371 -0.125998 -0.038832 0.173242 -0.072848 -0.102794 6C 2dxy 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-0.001084 0.001694 0.000108 0.000965 -0.000224 35O 1f-3 0.003450 -0.000777 0.002643 0.002351 -0.000868 -0.002281 210 211 212 213 214 215 0.65021 0.65134 0.65240 0.65755 0.66228 0.67314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000268 0.009417 0.002593 -0.001878 0.001429 0.003779 0Cr 2s 0.004081 -0.048276 -0.015902 0.005417 -0.008786 -0.024108 0Cr 3s 0.003415 0.047480 0.008534 -0.016934 0.004835 0.010845 0Cr 4s -0.051742 0.422085 0.157533 -0.027664 0.102098 0.246228 0Cr 5s 0.206323 -3.380159 -1.391049 0.487192 -0.836726 -2.062654 0Cr 6s 0.528793 -0.551750 -0.316826 -0.352472 -1.691535 -0.985977 0Cr 1pz 0.007066 -0.017318 -0.000947 -0.004710 -0.009637 -0.002797 0Cr 1px -0.007581 0.006488 -0.003887 0.007289 -0.017892 -0.001458 0Cr 1py 0.026122 0.007424 0.009226 -0.003393 -0.003231 0.005325 0Cr 2pz -0.020703 0.050225 0.002932 0.014329 0.029274 0.008905 0Cr 2px 0.022253 -0.017612 0.012132 -0.022157 0.052701 0.005220 0Cr 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0.087042 -0.047749 0.064074 1Cr 3dyz 0.167207 0.080393 0.111659 0.601420 -0.295867 -0.127349 1Cr 3dx2y2 0.030275 -0.399467 0.245273 -0.016323 0.309380 0.213873 1Cr 3dxy -0.046451 -0.155425 -0.071006 0.382165 -0.027656 0.079846 1Cr 4pz -0.077199 -0.279464 -0.196662 0.153473 -0.201840 -0.095463 1Cr 4px 0.105837 0.999573 0.100079 -0.171416 -0.794883 0.192302 1Cr 4py -1.372240 0.151327 -0.106028 0.462876 -0.365270 0.151524 1Cr 4dz2 -0.576164 -0.141732 0.569188 -0.558301 -0.048720 0.381726 1Cr 4dxz 0.248042 0.665590 0.038439 -0.081473 0.156295 0.152090 1Cr 4dyz -1.308150 0.089911 0.893913 -1.257003 -0.877020 0.157236 1Cr 4dx2y2 -0.084236 -0.590820 0.124455 -0.331297 0.454682 0.095938 1Cr 4dxy -0.000095 -0.439048 0.324883 -0.466342 0.170842 0.200388 1Cr 1f0 0.005842 -0.003436 -0.001624 -0.000028 -0.000981 -0.002706 1Cr 1f+1 -0.004508 0.008316 -0.000841 0.000512 -0.000697 -0.000278 1Cr 1f-1 0.008573 0.002703 0.000844 -0.001893 0.000184 0.000458 1Cr 1f+2 0.006123 0.002909 0.001124 -0.002186 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-0.210399 -1.635145 0.181797 0.103043 0.298463 2C 3py 0.056842 -0.025237 0.469209 0.596439 0.079514 -0.311752 2C 1dz2 -0.000941 -0.005874 -0.000411 0.003429 -0.002336 -0.000091 2C 1dxz 0.001099 0.007280 -0.002070 -0.003927 0.002552 -0.001409 2C 1dyz -0.000322 -0.003243 -0.001761 0.004091 -0.000880 0.001461 2C 1dx2y2 0.000408 0.000416 -0.002103 -0.001534 -0.001824 -0.001309 2C 1dxy 0.002149 0.003350 -0.002043 -0.001232 0.002477 -0.002195 2C 2dz2 -0.028275 -0.046017 0.059423 0.031094 -0.025325 0.084858 2C 2dxz 0.115786 0.058435 -0.038401 -0.069719 -0.002902 -0.223499 2C 2dyz 0.035611 -0.033121 0.014041 0.048287 0.018669 -0.074511 2C 2dx2y2 0.027284 0.022688 0.016410 0.045896 -0.008880 -0.217508 2C 2dxy -0.037361 -0.174271 -0.248188 -0.019161 -0.042356 0.057642 2C 1f0 0.000624 0.002569 0.003095 0.002631 -0.000820 -0.007184 2C 1f+1 -0.001236 -0.003699 0.001717 0.005747 -0.002140 0.002533 2C 1f-1 -0.002136 -0.001831 -0.003779 -0.001594 -0.000855 0.002505 2C 1f+2 0.001720 -0.007151 -0.004848 -0.003902 0.003844 0.000254 2C 1f-2 0.003407 0.002288 -0.001482 -0.002649 0.001409 -0.005744 2C 1f+3 0.005453 0.006629 -0.000660 -0.003106 0.000178 -0.010282 2C 1f-3 0.001572 -0.005598 -0.001930 0.001245 -0.000555 -0.000960 3C 1s -0.001451 -0.006291 -0.003702 0.002617 -0.006500 -0.005130 3C 2s -0.006207 -0.018688 -0.008623 0.005644 -0.017949 -0.013958 3C 3s 0.050518 0.038663 -0.053898 -0.036132 0.085076 0.033423 3C 4s 0.049468 0.262429 0.476553 -0.409916 0.297915 0.360558 3C 5s 1.298018 -0.193677 -1.153968 -1.024582 -0.495005 -0.063528 3C 1pz -0.010192 0.010302 0.001580 0.036046 -0.003779 0.010592 3C 1px 0.054812 -0.053079 -0.064586 -0.095394 0.063446 -0.007927 3C 1py 0.013677 -0.025818 -0.007435 -0.028301 0.052374 0.025100 3C 2pz -0.158302 -0.007785 0.158723 0.336681 -0.156420 -0.207678 3C 2px 0.344098 -0.587310 -0.454599 -0.730528 0.567830 -0.102471 3C 2py 0.300453 -0.135652 0.018588 -0.328330 0.708447 0.157400 3C 3pz 0.238586 0.160405 -0.089121 -0.853621 0.667708 -0.339888 3C 3px -0.508117 -0.702999 1.002785 0.482765 -0.926824 -0.325085 3C 3py -0.077290 -0.100824 0.942875 1.313962 -0.337952 -0.765052 3C 1dz2 0.002286 -0.002998 -0.000604 -0.001096 0.000419 -0.001054 3C 1dxz -0.001289 0.003825 0.003314 0.002905 -0.003862 0.002864 3C 1dyz -0.001539 0.004901 0.003630 0.005056 -0.001449 0.002477 3C 1dx2y2 -0.001548 0.004365 0.002672 0.002633 -0.002505 0.001581 3C 1dxy 0.002968 -0.002372 -0.003761 -0.002826 0.002294 -0.001621 3C 2dz2 0.044756 0.025757 -0.000020 -0.012549 0.136164 -0.017569 3C 2dxz -0.066597 0.069999 -0.131990 0.003892 -0.238327 0.065998 3C 2dyz -0.005287 0.124741 0.088630 0.061367 0.041916 0.003838 3C 2dx2y2 0.031512 -0.115435 0.117182 0.042257 -0.198649 -0.046945 3C 2dxy -0.021801 0.111561 -0.154893 -0.079385 -0.015848 0.233598 3C 1f0 0.000337 0.001929 -0.004630 -0.007275 -0.004092 0.008469 3C 1f+1 0.001980 -0.004981 0.001832 -0.001059 0.003099 -0.004165 3C 1f-1 0.001660 -0.001122 0.002382 -0.003294 0.007250 -0.003703 3C 1f+2 -0.001670 -0.005607 -0.008035 -0.004554 0.004768 -0.002014 3C 1f-2 -0.002664 -0.007723 -0.007037 -0.001086 -0.005450 -0.003278 3C 1f+3 -0.003625 -0.002356 -0.011108 -0.004220 -0.008371 0.001428 3C 1f-3 -0.004457 0.003559 -0.001477 0.007235 -0.009267 0.000375 4C 1s 0.003697 0.002204 -0.002025 0.007190 -0.004352 0.001190 4C 2s 0.008537 0.004589 -0.003477 0.015381 -0.010150 0.002369 4C 3s -0.181249 -0.029066 -0.141568 -0.025111 0.028360 0.001830 4C 4s 1.227052 0.043492 1.411264 0.056163 -0.190270 -0.026681 4C 5s 3.183559 0.989747 -1.252774 1.852936 1.957817 0.154937 4C 1pz -0.045459 -0.014543 -0.031429 -0.034393 0.002964 -0.000638 4C 1px 0.049957 0.090050 -0.026995 -0.049420 0.061548 -0.008103 4C 1py -0.002511 0.027388 0.018435 -0.038676 0.022772 0.003669 4C 2pz 0.259464 -0.025281 -0.074328 -0.015769 0.069692 -0.089413 4C 2px 0.252445 0.081543 0.722971 0.075974 -0.017984 0.308249 4C 2py 0.256726 0.072603 0.278304 -0.001307 0.029114 0.037976 4C 3pz 1.043339 -0.767798 0.855997 3.512996 -1.593552 0.136007 4C 3px 0.500987 1.291776 2.349990 0.048489 -0.965458 0.663505 4C 3py 0.620568 0.296703 0.840991 2.082004 -1.463834 0.590426 4C 1dz2 -0.004876 0.000625 -0.011296 -0.001983 -0.001403 -0.004013 4C 1dxz -0.003879 0.009756 0.010273 -0.002109 -0.005181 0.002969 4C 1dyz 0.001305 0.001121 0.005273 -0.006128 -0.003289 -0.003114 4C 1dx2y2 0.013962 0.004143 0.013709 0.006702 -0.002141 -0.007294 4C 1dxy 0.001470 -0.001486 0.016140 0.001855 -0.003230 0.013506 4C 2dz2 -0.101860 -0.016142 -0.074407 0.023293 0.102453 -0.001539 4C 2dxz -0.113111 -0.173079 0.181332 0.083378 -0.045174 0.099675 4C 2dyz 0.025165 0.022547 0.074180 0.112514 0.014676 -0.019784 4C 2dx2y2 0.219455 0.028549 0.121274 0.020227 0.004264 0.042162 4C 2dxy 0.136206 -0.089113 0.192308 0.111002 -0.045457 0.052456 4C 1f0 -0.007981 -0.004184 -0.006070 0.000344 -0.000111 -0.004508 4C 1f+1 -0.024761 -0.001233 -0.012739 0.000975 0.000151 0.005487 4C 1f-1 -0.004448 -0.002185 -0.013945 0.002802 0.001957 -0.000142 4C 1f+2 0.015773 0.006962 0.001537 -0.003941 0.002733 -0.000425 4C 1f-2 0.001980 -0.002828 0.011054 0.005677 0.001294 0.004085 4C 1f+3 0.003993 0.009785 -0.005604 -0.000374 0.001825 -0.007982 4C 1f-3 -0.021743 0.002571 -0.023956 -0.006800 0.004249 -0.006575 5C 1s -0.003236 0.004516 -0.000765 -0.005715 -0.002060 -0.002749 5C 2s -0.006323 0.010137 -0.003320 -0.013588 -0.004035 -0.006187 5C 3s 0.098586 -0.032873 0.142650 0.170483 -0.084187 -0.010167 5C 4s -0.713547 -0.072175 -1.078098 -1.114734 0.936588 0.352705 5C 5s -3.391446 0.494257 -0.267588 -1.920505 -0.107101 -0.791739 5C 1pz 0.045151 -0.018594 0.044735 0.027293 -0.020008 -0.006733 5C 1px -0.119228 0.097559 0.033298 0.143845 -0.026944 0.029153 5C 1py -0.044694 -0.008998 -0.023632 -0.016148 -0.020559 -0.010408 5C 2pz 0.003904 -0.080300 0.108698 -0.144461 -0.088002 -0.015160 5C 2px -0.684212 0.180908 -0.724795 0.252294 0.395177 -0.038196 5C 2py 0.137453 0.066003 0.063228 0.224150 0.053268 0.002052 5C 3pz -0.560106 -0.910490 -0.512344 -2.640884 -0.396743 0.010867 5C 3px -0.633171 1.624476 -1.268215 -1.424945 0.945109 0.605979 5C 3py 0.892796 0.742955 0.196471 3.029273 -0.030597 0.524783 5C 1dz2 0.004485 0.000874 0.009452 0.002037 -0.005883 -0.003230 5C 1dxz -0.000655 0.012370 -0.008228 0.006486 -0.008268 0.002038 5C 1dyz -0.001850 0.000516 0.002127 0.003757 0.001322 -0.001527 5C 1dx2y2 -0.016047 0.001780 -0.017615 -0.007297 0.012232 0.004574 5C 1dxy -0.001956 -0.006053 0.002978 -0.006861 -0.011420 0.002050 5C 2dz2 0.151853 -0.001126 0.181394 0.112598 -0.015586 0.070114 5C 2dxz 0.064012 -0.104844 -0.096068 0.047399 0.105411 -0.031108 5C 2dyz 0.045365 0.008811 -0.058976 0.173896 -0.073511 -0.101074 5C 2dx2y2 -0.196176 0.008965 -0.245957 -0.057291 0.067791 -0.111939 5C 2dxy -0.015385 0.147523 0.166666 0.055588 -0.135643 0.046455 5C 1f0 0.003994 -0.000995 -0.007299 0.007171 0.000219 0.000617 5C 1f+1 0.015905 0.003686 0.021097 0.012066 -0.007690 0.000489 5C 1f-1 -0.002198 0.000308 -0.006970 -0.000027 0.005733 -0.001880 5C 1f+2 -0.000246 0.005413 0.002827 0.000431 0.004421 0.004248 5C 1f-2 -0.002176 0.006829 0.007049 -0.011542 -0.003193 0.006275 5C 1f+3 0.015720 0.002895 0.018875 0.009978 -0.014924 0.005567 5C 1f-3 -0.016947 0.004542 -0.015933 -0.014476 0.007076 0.002606 6C 1s -0.003896 -0.005496 -0.000725 -0.005091 0.002334 0.002557 6C 2s -0.008828 -0.012431 0.000260 -0.011999 0.004610 0.005706 6C 3s 0.148106 0.086840 -0.097742 0.156110 0.091941 0.018695 6C 4s -0.979858 -0.269243 0.777836 -1.051217 -1.029085 -0.408315 6C 5s -3.797609 -1.744762 -1.280614 -1.764435 0.275182 0.867109 6C 1pz -0.049735 -0.027796 0.021997 -0.025009 -0.021531 -0.013943 6C 1px 0.060971 0.111049 0.089238 -0.141417 -0.027812 0.036022 6C 1py 0.048546 0.002292 -0.000630 0.016641 -0.020906 -0.005502 6C 2pz -0.052337 -0.076050 0.066563 0.165363 -0.076527 -0.039047 6C 2px 0.900944 0.340322 -0.299630 -0.324846 0.401635 0.034744 6C 2py -0.156350 0.030472 0.029671 -0.230572 0.046756 0.017354 6C 3pz 0.402203 -0.912562 -0.418138 2.744859 -0.323835 0.204916 6C 3px 0.598163 1.808513 -1.019153 1.225933 1.046401 0.722321 6C 3py -0.457441 0.631682 0.016564 -3.178595 -0.136998 0.300401 6C 1dz2 0.008817 0.000518 -0.006355 0.000829 0.006708 0.004083 6C 1dxz -0.001477 -0.010498 0.006598 0.007511 0.008814 -0.002767 6C 1dyz -0.002223 -0.001280 -0.003576 0.004071 -0.000483 0.001625 6C 1dx2y2 -0.021001 -0.005881 0.009288 -0.006187 -0.011946 -0.005150 6C 1dxy -0.001296 0.006492 -0.002722 -0.007952 0.012274 -0.001664 6C 2dz2 0.220503 0.032086 -0.093910 0.099504 0.016879 -0.050542 6C 2dxz -0.016851 0.120774 0.101381 0.058924 -0.084809 0.028140 6C 2dyz -0.001078 0.030572 0.049764 0.179969 0.067893 0.098225 6C 2dx2y2 -0.282180 -0.076010 0.128864 -0.035612 -0.080802 0.095928 6C 2dxy 0.114967 -0.128463 -0.137607 0.038708 0.136081 -0.030049 6C 1f0 0.000376 -0.002596 -0.007212 -0.007785 -0.000160 0.001058 6C 1f+1 -0.024545 -0.002208 0.011938 -0.010470 -0.008805 -0.001319 6C 1f-1 0.005921 0.000886 -0.004581 -0.000783 0.005868 -0.000926 6C 1f+2 -0.002546 0.006376 0.002231 -0.000708 0.004761 0.004082 6C 1f-2 -0.004419 0.009160 0.004894 0.012387 -0.002221 0.005499 6C 1f+3 -0.022647 -0.003793 0.010358 -0.008722 -0.015367 0.004458 6C 1f-3 0.020272 0.010768 -0.007901 0.013403 0.007872 0.003813 7C 1s 0.003774 -0.000972 0.003681 0.007051 0.005036 -0.000270 7C 2s 0.009234 -0.001931 0.007498 0.014948 0.011632 -0.000374 7C 3s -0.229570 0.016656 0.044689 -0.021664 -0.018240 0.001276 7C 4s 1.624580 0.066980 -0.751720 0.039178 0.068159 -0.033476 7C 5s 2.875105 -1.001665 2.482099 1.951337 -1.696715 -0.115266 7C 1pz 0.053408 -0.009684 -0.009448 0.031163 -0.000948 0.001612 7C 1px -0.039472 0.105887 -0.053048 0.046192 0.067533 -0.014355 7C 1py -0.005719 0.032810 0.013821 0.040670 0.024859 0.001427 7C 2pz -0.173278 -0.086473 -0.158417 -0.005642 0.087003 -0.043467 7C 2px -0.593339 0.149094 0.525625 -0.009301 0.036852 0.259852 7C 2py -0.363502 0.062307 0.134183 0.012761 0.054083 0.036245 7C 3pz -0.753669 -1.500400 0.509727 -3.513864 -1.572798 -0.128063 7C 3px -1.718970 1.182011 1.770151 0.080578 -0.896939 0.513153 7C 3py -0.741520 -0.102113 0.568555 -2.130670 -1.437335 0.421591 7C 1dz2 -0.011646 -0.000162 0.007841 -0.000634 0.001768 0.004034 7C 1dxz 0.002709 -0.010628 -0.009702 -0.002877 0.005384 -0.001121 7C 1dyz 0.003500 -0.000447 -0.003688 -0.006442 0.002027 0.002687 7C 1dx2y2 0.018371 -0.001684 -0.006958 0.006463 0.001899 0.007209 7C 1dxy 0.008681 0.000549 -0.014210 0.000758 0.002359 -0.013588 7C 2dz2 -0.130114 -0.006422 0.023574 0.017520 -0.075606 0.010405 7C 2dxz -0.015766 0.151059 -0.212309 0.052781 0.060208 -0.075587 7C 2dyz 0.064776 -0.019645 -0.055906 0.111494 0.008234 0.032269 7C 2dx2y2 0.245014 -0.010661 -0.011674 0.017911 -0.021537 -0.044209 7C 2dxy 0.200886 0.088118 -0.124897 0.095873 0.025671 -0.054600 7C 1f0 0.010766 -0.003701 -0.001796 -0.000127 -0.001045 -0.005266 7C 1f+1 0.027172 0.000637 -0.000726 -0.000989 -0.001927 0.004226 7C 1f-1 0.010381 -0.003194 -0.010049 -0.003486 0.001195 0.000175 7C 1f+2 -0.014182 0.006043 -0.005703 0.002752 0.003654 0.001032 7C 1f-2 -0.007743 -0.002579 0.009406 -0.004343 0.002021 0.003814 7C 1f+3 -0.001182 0.008480 -0.006681 -0.000910 0.002007 -0.007196 7C 1f-3 0.029697 0.003054 -0.012391 0.005863 0.002326 -0.006474 8C 1s -0.003654 0.006596 0.002155 0.002053 0.006541 0.005024 8C 2s -0.011809 0.019159 0.003518 0.003886 0.018265 0.013615 8C 3s 0.026629 -0.042861 0.073624 -0.024453 -0.090908 -0.037460 8C 4s 0.229821 -0.261221 -0.360542 -0.394503 -0.271148 -0.324904 8C 5s 2.161957 1.081910 1.956002 -1.217464 0.181949 -0.295404 8C 1pz -0.005106 0.007045 0.005814 -0.033539 -0.002472 0.010487 8C 1px -0.003566 -0.052779 -0.082302 0.087894 0.069150 -0.003823 8C 1py 0.000070 -0.022316 -0.012659 0.026328 0.051217 0.023800 8C 2pz 0.020646 -0.009394 0.224777 -0.297804 -0.146093 -0.221800 8C 2px 0.069126 -0.587011 -0.555083 0.687397 0.594086 -0.076851 8C 2py -0.213481 -0.093542 -0.132513 0.298941 0.707189 0.141923 8C 3pz -0.264356 0.208676 -0.237959 0.825766 0.768137 -0.275234 8C 3px -0.113491 -0.807175 1.118944 -0.255747 -0.972907 -0.318780 8C 3py -0.106515 -0.051631 0.994252 -1.245322 -0.384057 -0.861424 8C 1dz2 0.000952 0.003472 0.001372 -0.001055 -0.000715 0.000831 8C 1dxz 0.001651 -0.003090 -0.003211 0.002558 0.004133 -0.002718 8C 1dyz 0.001497 -0.005034 -0.003764 0.004878 0.001676 -0.002030 8C 1dx2y2 0.000434 -0.004529 -0.003032 0.002672 0.002422 -0.001566 8C 1dxy -0.000180 0.002307 0.004587 -0.002275 -0.002343 0.001567 8C 2dz2 0.017644 -0.022672 0.006968 0.000194 -0.163332 0.000332 8C 2dxz -0.100360 -0.057144 0.094258 0.012386 0.249748 -0.070718 8C 2dyz 0.046899 -0.137539 -0.078800 0.064309 -0.036498 0.008855 8C 2dx2y2 0.059927 0.135996 -0.098199 0.024614 0.191875 0.043399 8C 2dxy -0.067219 -0.104630 0.140183 -0.059323 0.032870 -0.237652 8C 1f0 0.002115 0.002057 -0.004856 0.006470 -0.004903 0.008618 8C 1f+1 -0.001475 -0.004619 0.001075 0.001327 0.003956 -0.003979 8C 1f-1 -0.001887 -0.000776 0.001627 0.003372 0.007902 -0.003294 8C 1f+2 0.006377 -0.004223 -0.006220 0.004148 0.004418 -0.001627 8C 1f-2 0.006652 -0.007407 -0.004452 0.001446 -0.005283 -0.002458 8C 1f+3 0.008111 -0.002992 -0.008513 0.003811 -0.008779 0.002145 8C 1f-3 0.003811 0.003204 0.000950 -0.007233 -0.009858 0.000562 9C 1s -0.002376 0.004399 0.003793 -0.003560 -0.003361 -0.000401 9C 2s -0.005953 0.013215 0.011795 -0.005616 -0.009521 -0.001608 9C 3s 0.025335 -0.036376 -0.071093 -0.048315 0.018652 -0.000251 9C 4s 0.024747 -0.332121 0.113394 0.472027 0.193389 0.033768 9C 5s -0.632601 1.822726 -3.339922 0.546945 3.375427 -0.505332 9C 1pz 0.005361 0.022993 -0.009491 0.050969 0.014620 0.000923 9C 1px 0.007189 -0.077749 0.079391 -0.047563 -0.011002 0.034673 9C 1py -0.007166 -0.013974 0.000905 -0.009670 -0.039189 -0.009202 9C 2pz 0.068966 0.096841 -0.326622 0.322731 0.175113 0.075155 9C 2px 0.144803 -0.669774 0.510106 -0.434968 -0.049458 0.510986 9C 2py -0.092036 -0.197883 -0.050767 -0.208126 -0.135567 -0.195793 9C 3pz -0.356609 -0.298742 0.987142 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0.004556 0.001844 -0.002086 0.003450 -0.001314 -0.000588 3C 1dxy -0.000412 0.001768 -0.000348 0.000102 -0.000012 0.002024 3C 2dz2 0.053845 0.014718 0.010443 0.091749 -0.122183 0.135775 3C 2dxz 0.041066 0.092183 -0.117728 0.000181 0.161046 -0.036589 3C 2dyz 0.133468 -0.055035 0.007227 0.061388 -0.161039 -0.074190 3C 2dx2y2 0.033499 0.052774 0.112773 0.013593 0.181991 0.062161 3C 2dxy -0.121960 -0.117466 -0.074833 0.063078 -0.179735 0.021077 3C 1f0 -0.004805 -0.005186 -0.001392 0.002704 -0.005683 0.002474 3C 1f+1 0.000625 0.000389 0.001246 -0.003013 0.001853 0.000450 3C 1f-1 -0.000465 -0.000772 0.002995 0.003410 -0.006352 0.004130 3C 1f+2 -0.004690 0.004590 -0.001684 -0.007893 0.007471 0.000744 3C 1f-2 -0.001763 0.010316 -0.002077 -0.009657 0.024071 0.002141 3C 1f+3 -0.005364 0.005870 -0.005470 -0.002492 0.011623 0.002083 3C 1f-3 0.002904 0.005290 -0.004084 0.000065 0.004875 -0.000935 4C 1s 0.006005 -0.000582 0.000854 -0.003348 0.002188 -0.003507 4C 2s 0.013867 -0.000492 -0.000068 -0.006973 0.004034 -0.009463 4C 3s 0.083820 -0.071166 0.250748 -0.099123 -0.010329 0.092208 4C 4s -1.013220 0.401959 -2.012479 0.633448 -0.011315 -0.414404 4C 5s -4.060400 1.566703 -0.647170 2.568147 0.451030 -0.823473 4C 1pz -0.029575 -0.032622 0.061855 -0.022239 0.001730 0.038293 4C 1px 0.016370 0.034792 -0.082738 0.001332 -0.019426 0.001664 4C 1py 0.016314 -0.007423 0.009259 0.002800 0.003788 0.021521 4C 2pz -0.574063 0.121933 -0.237910 0.347153 -0.009947 0.063498 4C 2px 0.275393 0.228903 -0.289112 0.046174 0.000317 -0.220423 4C 2py -0.137991 0.193157 -0.283812 0.125426 -0.004504 -0.098767 4C 3pz 2.996431 -0.130384 -0.126993 -0.783758 2.099968 0.048845 4C 3px 1.099479 -1.876035 -0.766928 -0.159810 0.375744 0.003775 4C 3py 1.743143 -0.182871 -0.587939 -0.971183 1.448159 -0.538219 4C 1dz2 0.003200 -0.000310 0.003509 0.001987 0.002709 -0.000272 4C 1dxz 0.017538 -0.006706 0.000480 -0.004898 0.000796 -0.002097 4C 1dyz 0.002611 -0.000344 -0.006912 -0.000516 -0.001455 -0.000091 4C 1dx2y2 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0.005753 2C 1px -0.002575 0.045903 -0.008650 -0.017818 -0.010123 0.012784 2C 1py 0.016961 0.070184 0.020027 0.008123 -0.048667 -0.021690 2C 2pz 0.078805 0.156491 -0.222580 0.087037 -0.098755 0.023956 2C 2px 0.337190 0.450402 0.084500 -0.074706 -0.180449 -0.085520 2C 2py 0.647312 0.602729 0.419771 0.011692 -0.560785 -0.235178 2C 3pz -1.320317 0.644142 -0.995084 0.752259 0.277597 0.569621 2C 3px 0.811180 -0.155078 0.561529 0.314320 -0.581202 0.062216 2C 3py -0.176712 -0.574812 -0.177919 0.679720 -0.064472 0.021047 2C 1dz2 0.006250 0.008541 0.002546 -0.001986 -0.003558 -0.000783 2C 1dxz -0.000896 -0.001566 -0.002262 0.000897 0.001279 -0.001796 2C 1dyz 0.005203 0.003046 0.002446 0.001868 -0.004941 -0.002684 2C 1dx2y2 -0.000010 0.003479 0.001004 -0.005008 0.001740 -0.001766 2C 1dxy -0.002198 -0.003491 -0.001689 0.002070 0.000452 0.001895 2C 2dz2 0.080660 0.258741 -0.140970 -0.023970 0.119532 0.165504 2C 2dxz 0.173713 0.168372 0.104531 -0.014312 -0.187096 -0.036937 2C 2dyz 0.179193 0.069963 0.141752 0.081568 -0.253647 -0.220439 2C 2dx2y2 0.129346 -0.043184 0.161279 -0.047156 -0.048307 -0.007318 2C 2dxy 0.107694 0.146779 0.027314 -0.068327 -0.158116 0.110630 2C 1f0 -0.001404 -0.005259 0.002945 0.000628 0.000032 0.000722 2C 1f+1 -0.004046 -0.002952 0.000412 0.000256 0.004434 0.001775 2C 1f-1 0.000088 0.001176 -0.002664 0.000592 -0.003604 -0.000595 2C 1f+2 0.019278 0.019231 0.009030 0.003470 -0.019897 -0.011379 2C 1f-2 0.005035 -0.000415 0.003802 0.003300 -0.001234 -0.004937 2C 1f+3 0.008012 0.003429 0.005774 0.002403 -0.004112 -0.006199 2C 1f-3 0.013242 0.017725 0.004317 -0.001581 -0.013510 -0.003779 3C 1s -0.008530 -0.000260 -0.022678 -0.005659 0.000031 -0.006551 3C 2s -0.024171 -0.003803 -0.063078 -0.013921 0.001651 -0.017423 3C 3s 0.038591 0.086278 0.099646 0.019930 -0.023680 0.023773 3C 4s 0.535066 -0.602175 2.034214 0.386570 0.147658 0.724720 3C 5s 3.160617 2.030029 0.888659 2.635013 -0.170781 -2.856272 3C 1pz 0.017296 0.013847 -0.053375 -0.009106 -0.013222 -0.038598 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0.174708 -0.048996 -0.057063 -0.044393 3C 2dx2y2 -0.031436 0.059347 0.023497 -0.056684 -0.037914 0.280004 3C 2dxy -0.088780 -0.113920 0.296177 0.141041 0.124926 0.047498 3C 1f0 -0.004574 -0.004098 0.015824 0.004293 0.002907 0.007480 3C 1f+1 0.002413 0.004031 -0.006588 -0.001881 -0.001163 0.004234 3C 1f-1 0.005808 0.001258 0.003950 -0.001143 0.000438 0.003300 3C 1f+2 -0.004656 -0.001783 -0.016035 0.001001 0.003811 -0.008308 3C 1f-2 -0.013723 0.002028 -0.027530 -0.003937 0.000240 -0.004336 3C 1f+3 -0.011810 -0.000762 -0.012513 0.001067 0.002527 -0.005523 3C 1f-3 -0.003112 0.002012 -0.006543 0.003660 0.004168 -0.002862 4C 1s -0.004462 -0.007209 -0.005413 0.003739 0.004542 0.005283 4C 2s -0.009093 -0.014762 -0.013137 0.009164 0.008775 0.011733 4C 3s 0.131245 -0.135188 0.114699 -0.055985 0.047861 0.012183 4C 4s -1.241086 1.436277 -0.638564 0.315026 -0.308653 -0.324235 4C 5s -1.306875 -0.791649 0.980518 -2.164914 0.897070 -0.102933 4C 1pz -0.001031 -0.038049 0.058402 -0.046719 -0.000262 0.009081 4C 1px -0.037947 -0.066755 -0.052344 0.061021 0.090756 -0.045644 4C 1py -0.006853 -0.033522 -0.018176 -0.023116 0.055052 -0.004306 4C 2pz -0.067916 0.329406 0.017873 -0.115823 -0.241476 0.034987 4C 2px 0.021700 -0.005676 -0.217549 0.449832 0.391317 -0.381903 4C 2py -0.034424 0.184632 -0.092115 0.050324 0.061543 -0.173937 4C 3pz -1.364314 0.936545 -0.949486 2.539033 -0.980116 0.703365 4C 3px -2.547583 -0.618350 -1.650493 0.068719 1.812472 0.592900 4C 3py -1.834442 0.607479 -1.270993 0.764056 0.342632 0.888418 4C 1dz2 0.001247 -0.004017 0.001515 0.001341 -0.010591 -0.002506 4C 1dxz -0.007482 -0.012214 -0.004884 0.002126 0.009797 -0.000421 4C 1dyz -0.005155 0.007491 -0.008738 0.002598 0.002473 0.005164 4C 1dx2y2 -0.000742 0.002257 0.006096 0.003159 -0.006362 -0.007818 4C 1dxy -0.011351 0.002469 -0.010185 0.001205 0.010531 -0.002178 4C 2dz2 -0.089933 -0.198781 -0.023261 0.057518 0.029310 0.128793 4C 2dxz 0.294667 -0.020433 0.184584 0.113694 -0.001995 -0.165987 4C 2dyz -0.041663 -0.022189 0.068524 -0.041086 0.025536 -0.059388 4C 2dx2y2 -0.175631 0.107049 -0.101638 0.103951 -0.030294 -0.015795 4C 2dxy 0.043539 0.242020 0.031913 0.029579 -0.068094 -0.108069 4C 1f0 0.008942 -0.007787 0.009303 0.003757 -0.003637 0.000222 4C 1f+1 0.014612 -0.018824 0.006529 -0.002721 0.005560 -0.000693 4C 1f-1 0.004556 -0.002904 0.003693 -0.004887 -0.001720 0.003854 4C 1f+2 -0.022209 0.007554 -0.011428 -0.002474 -0.004374 0.002275 4C 1f-2 0.006266 0.004132 0.001093 0.003491 0.000238 -0.006619 4C 1f+3 -0.006345 -0.000708 -0.005324 -0.008025 -0.001482 0.007777 4C 1f-3 0.000506 -0.019712 0.002231 -0.010326 0.004580 0.013825 5C 1s 0.006095 -0.006527 0.005244 0.008220 0.003108 -0.002721 5C 2s 0.013054 -0.014005 0.010395 0.020798 0.006652 -0.006102 5C 3s 0.006082 -0.162151 0.068890 -0.087503 0.092723 0.065222 5C 4s -0.326953 1.894802 -0.332983 0.165451 -0.987099 -0.443667 5C 5s -0.592333 -0.145858 -2.222540 -3.037197 -0.591935 -0.103200 5C 1pz -0.018457 -0.012111 0.047233 -0.061653 -0.048366 0.037817 5C 1px 0.069693 0.008025 0.024530 0.078741 0.075271 -0.024294 5C 1py -0.005564 -0.000118 -0.037043 0.073743 -0.006720 -0.034645 5C 2pz -0.116440 0.220753 -0.248002 -0.269555 -0.327480 0.010309 5C 2px 0.153860 0.117626 -0.222196 0.471250 0.467301 -0.253089 5C 2py 0.241988 -0.280235 0.358572 0.223509 0.237596 0.123430 5C 3pz 1.092710 -0.305278 -0.022475 1.495672 0.064602 -1.015353 5C 3px 0.860305 0.769744 2.094440 0.495942 -0.106123 -1.302450 5C 3py -1.410537 -0.091037 -0.861757 -1.619126 0.327527 1.159386 5C 1dz2 -0.000206 -0.014225 -0.000214 -0.003741 -0.003357 -0.009590 5C 1dxz -0.000579 -0.008250 0.007904 0.004811 0.004340 -0.004459 5C 1dyz 0.002092 -0.008163 0.001541 -0.002752 0.007577 0.002821 5C 1dx2y2 -0.008200 0.003430 0.000640 0.002672 -0.000719 -0.007924 5C 1dxy -0.007443 -0.002824 -0.006046 -0.001770 -0.003928 0.004242 5C 2dz2 0.089019 -0.086155 0.092389 0.042124 0.033738 0.130531 5C 2dxz 0.018458 -0.193925 0.033417 0.108781 0.160396 0.035089 5C 2dyz 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0.040692 -0.147808 0.030014 -0.118134 -0.019349 0.034363 4C 3pz 4.439585 0.620472 -0.456412 0.489858 0.607590 0.498263 4C 3px 0.902229 -0.075077 -0.954137 -1.338464 -1.166958 -1.114221 4C 3py 2.369095 -0.163132 -0.307613 -0.564054 0.387912 1.428850 4C 1dz2 0.018769 0.006854 0.013302 0.007441 -0.004248 0.002237 4C 1dxz 0.009098 0.002706 0.000472 0.004492 -0.010990 -0.000675 4C 1dyz 0.001009 -0.005476 -0.004273 -0.002398 0.002560 0.001898 4C 1dx2y2 -0.001061 0.000475 0.012822 -0.005357 -0.004457 -0.004699 4C 1dxy -0.000343 -0.001284 0.002206 -0.003595 -0.005014 -0.001668 4C 2dz2 -0.093674 0.007807 -0.108662 0.027339 -0.067223 -0.178508 4C 2dxz -0.107435 0.107077 0.053703 0.210203 -0.076704 -0.133196 4C 2dyz -0.198250 -0.164547 0.126834 0.074896 -0.086380 0.050182 4C 2dx2y2 0.325082 0.011966 -0.025811 -0.080532 0.010506 -0.210610 4C 2dxy -0.007110 -0.023152 0.024178 0.002965 0.037815 0.009657 4C 1f0 -0.002557 0.006779 0.005111 0.009153 -0.000682 -0.000723 4C 1f+1 -0.004944 0.008523 -0.002618 0.010222 -0.010222 0.007517 4C 1f-1 -0.000092 0.004269 -0.006236 -0.002752 0.001199 -0.000959 4C 1f+2 0.014243 -0.000647 0.003862 -0.015034 -0.000858 -0.004420 4C 1f-2 -0.001670 0.000739 -0.010481 -0.001719 -0.000561 0.001311 4C 1f+3 0.005621 0.002537 -0.001193 -0.010312 -0.001876 0.005264 4C 1f-3 -0.012743 0.000570 -0.012797 0.001995 -0.000567 0.000881 5C 1s -0.012291 0.013067 0.008457 0.008675 -0.011317 -0.003813 5C 2s -0.028199 0.032231 0.020586 0.019750 -0.027590 -0.009115 5C 3s 0.078668 -0.063016 -0.095841 0.065855 0.128654 0.021239 5C 4s 0.130923 -0.592449 0.072976 -0.964646 -0.339700 0.083157 5C 5s 1.116299 -0.918488 -1.415954 -2.397306 1.077014 0.579518 5C 1pz 0.073468 -0.031843 -0.046224 0.014829 0.070137 0.000716 5C 1px 0.024994 -0.020114 -0.003605 -0.055558 -0.048478 -0.077348 5C 1py -0.030754 0.063263 0.025200 -0.041642 -0.048993 -0.057112 5C 2pz -0.017634 -0.047186 0.001525 -0.219778 -0.099305 0.033764 5C 2px 0.126450 -0.263850 0.164259 -0.116537 -0.016384 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0.013690 -0.013167 0.006280 0.005768 -0.004202 5C 1f-1 0.003793 -0.003948 0.001596 0.001852 0.002093 -0.001127 5C 1f+2 0.002259 0.003805 0.004484 -0.006204 -0.005713 0.000529 5C 1f-2 -0.007033 0.001760 -0.002560 -0.012128 -0.009775 -0.001354 5C 1f+3 0.004900 0.008813 -0.003566 0.006334 -0.002801 -0.004865 5C 1f-3 -0.008142 0.001871 -0.001395 -0.016501 -0.005044 -0.006126 6C 1s -0.013530 -0.011687 0.005016 -0.009893 0.011104 0.001313 6C 2s -0.031268 -0.029591 0.012650 -0.022729 0.027057 0.003318 6C 3s 0.095439 0.096650 -0.123500 -0.048003 -0.129954 0.011495 6C 4s 0.085863 0.285198 0.487143 0.914946 0.397574 -0.204335 6C 5s 1.243689 0.948707 -0.510450 2.491678 -1.189779 -0.284354 6C 1pz -0.079059 -0.031549 0.048464 0.005453 0.067431 0.020787 6C 1px -0.017810 -0.021353 -0.015286 -0.057082 -0.070975 0.074450 6C 1py 0.043185 0.069883 -0.033300 -0.036739 -0.062904 0.050769 6C 2pz 0.018042 -0.006534 -0.082004 -0.194760 -0.104035 -0.008524 6C 2px -0.120260 -0.241056 -0.194414 -0.114083 -0.052025 0.134452 6C 2py 0.004763 0.094248 0.036645 0.298796 0.051870 -0.074145 6C 3pz 3.033039 0.637059 -1.391846 1.570815 -0.726047 -0.910715 6C 3px 1.785558 0.887878 -0.087251 -0.843491 -1.910448 -0.315826 6C 3py -3.381433 -0.496630 1.387521 -2.249801 1.734381 -0.853981 6C 1dz2 -0.012008 -0.004767 -0.008199 0.000202 -0.007151 -0.006219 6C 1dxz -0.008410 -0.002179 -0.006148 0.000525 -0.001300 -0.000374 6C 1dyz 0.007585 0.001223 -0.001592 0.001160 -0.002399 0.001272 6C 1dx2y2 0.006174 -0.002312 -0.009421 0.015509 -0.004129 -0.003446 6C 1dxy 0.004385 0.004367 -0.001881 0.001306 -0.005953 -0.000444 6C 2dz2 -0.031945 -0.128375 0.046128 -0.061277 0.074209 0.201441 6C 2dxz 0.122207 -0.013728 -0.044117 -0.099341 -0.225833 0.243791 6C 2dyz -0.054368 -0.030277 -0.066201 -0.145566 0.065299 -0.050842 6C 2dx2y2 -0.217869 0.051781 0.201067 0.049153 0.058602 0.167348 6C 2dxy -0.207881 -0.098715 -0.079643 0.123046 0.068771 0.022735 6C 1f0 -0.004044 -0.003748 0.004447 0.009283 0.006657 -0.001046 6C 1f+1 0.002210 0.010479 0.016715 0.003628 0.004273 0.004480 6C 1f-1 -0.004312 -0.003368 -0.000917 0.001909 0.002074 0.000529 6C 1f+2 -0.001575 0.005041 -0.006400 -0.005390 -0.005592 -0.000586 6C 1f-2 0.008377 0.004213 -0.002984 -0.011616 -0.010860 0.004162 6C 1f+3 -0.005616 0.005914 0.006886 0.006466 -0.003585 0.000254 6C 1f-3 0.009644 0.003706 -0.004075 -0.016744 -0.007361 0.009694 7C 1s 0.012128 -0.010809 -0.004069 0.002178 -0.003569 0.000542 7C 2s 0.027518 -0.027637 -0.008636 0.006617 -0.008852 0.001003 7C 3s -0.130495 0.094320 -0.039152 -0.122534 0.049226 -0.027055 7C 4s 0.405850 0.355768 0.623421 0.749385 -0.037748 0.269026 7C 5s -0.768058 0.312067 -0.658778 1.283864 -1.608211 -0.264551 7C 1pz 0.099809 -0.054525 -0.065835 0.103122 -0.031641 0.000461 7C 1px -0.037443 -0.067363 0.091394 -0.064256 -0.040358 -0.118992 7C 1py 0.004541 -0.080088 0.020187 0.012944 -0.021312 0.026921 7C 2pz -0.003572 0.061214 -0.101399 -0.293893 0.134177 0.033463 7C 2px -0.079559 -0.250688 0.275261 0.027806 -0.140157 -0.221076 7C 2py -0.064198 -0.120130 -0.033038 -0.114523 -0.002978 -0.099192 7C 3pz -4.124195 1.354487 0.604134 0.352112 0.490687 0.321523 7C 3px -1.008506 -0.080550 0.909146 -1.446873 -1.438803 0.564823 7C 3py -2.320809 0.244311 0.374317 -0.613221 0.603575 -1.070894 7C 1dz2 0.017369 -0.009005 0.011271 -0.008742 0.003476 0.002232 7C 1dxz 0.008594 -0.002036 -0.000179 -0.004440 0.010908 0.000643 7C 1dyz 0.001223 0.003956 -0.003658 0.002671 -0.002342 0.000136 7C 1dx2y2 -0.000555 -0.001787 0.012006 0.003524 0.004871 0.000835 7C 1dxy 0.000823 0.001255 0.002017 0.003619 0.004808 0.001438 7C 2dz2 -0.088625 0.006257 -0.095746 -0.011262 0.105999 -0.149922 7C 2dxz -0.135209 -0.081110 0.052623 -0.215129 0.109254 -0.176401 7C 2dyz -0.175885 0.155958 0.119296 -0.087256 0.064586 0.115657 7C 2dx2y2 0.326373 -0.064972 -0.046741 0.085799 0.042231 -0.146109 7C 2dxy 0.005369 0.010832 0.025884 0.013406 -0.049119 0.006359 7C 1f0 0.004047 0.004665 -0.004553 0.010199 -0.000883 0.004170 7C 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0.013537 0.006580 0.019464 35O 3s -0.008203 -0.025882 0.012628 0.029938 -0.016456 -0.009270 35O 4s -0.033203 0.070990 0.157221 -0.356600 -0.016187 -0.210166 35O 5s -1.476591 -0.546698 0.338421 0.023311 0.301524 0.077284 35O 1pz 0.056071 0.009465 0.009968 -0.022053 -0.000262 0.015762 35O 1px 0.021073 -0.046493 0.032841 0.038062 -0.000542 -0.005799 35O 1py 0.000212 0.019761 -0.036512 0.008600 -0.006775 -0.035891 35O 2pz 0.048087 0.062365 0.016077 -0.007548 -0.012662 0.034466 35O 2px -0.014975 -0.071180 0.028960 0.083285 0.024390 0.042652 35O 2py -0.033642 0.042600 -0.141013 0.031970 0.022415 -0.103687 35O 3pz -0.160835 -0.467406 0.013211 -0.663265 -0.189820 -0.258897 35O 3px -0.751968 -0.208886 0.065195 -0.751523 -0.222865 -0.774938 35O 3py -0.499753 -0.111711 0.671739 -0.610489 -0.622413 0.355628 35O 1dz2 -0.000962 -0.003140 -0.001379 -0.002980 -0.001748 0.000666 35O 1dxz -0.000339 0.003908 -0.000294 0.001843 -0.003140 0.000882 35O 1dyz -0.001499 0.004150 0.000385 -0.001756 -0.001101 0.002237 35O 1dx2y2 -0.002428 0.002483 0.001129 0.003552 0.001864 0.006927 35O 1dxy 0.001680 0.003532 -0.002684 0.001167 0.004510 -0.003207 35O 2dz2 0.021220 -0.016398 -0.001993 -0.009241 0.010753 -0.019886 35O 2dxz -0.014698 -0.004910 -0.009558 0.004266 -0.000926 -0.004810 35O 2dyz -0.034865 0.006150 0.030871 -0.027557 0.017176 0.000287 35O 2dx2y2 -0.013627 -0.002769 -0.019218 -0.010094 0.006482 -0.019808 35O 2dxy -0.019497 0.003670 0.000696 -0.022333 0.018879 -0.005957 35O 1f0 0.000455 -0.000618 0.001816 -0.001235 -0.000032 -0.000280 35O 1f+1 0.001375 -0.001327 0.001234 -0.000097 -0.000704 -0.000664 35O 1f-1 0.000239 -0.000977 0.000775 -0.000269 -0.000631 -0.000418 35O 1f+2 0.001266 -0.000267 -0.001336 0.001495 0.000665 0.000091 35O 1f-2 -0.000953 -0.000126 -0.000966 0.000806 -0.000324 -0.000613 35O 1f+3 -0.001075 -0.000622 0.000995 0.001189 -0.000638 0.003227 35O 1f-3 0.000889 0.000001 -0.000109 0.000196 -0.000781 -0.001166 234 235 236 237 238 239 0.80056 0.80165 0.80922 0.81454 0.83127 0.84722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.002921 0.002482 0.004213 0.004874 0.000408 -0.000173 0Cr 2s 0.013916 -0.012161 -0.017397 -0.030244 -0.003115 0.002059 0Cr 3s -0.016963 0.013785 0.028924 0.015892 0.000327 0.001178 0Cr 4s -0.133768 0.115583 0.129014 0.311678 0.035820 -0.023977 0Cr 5s 1.340931 -1.224283 -0.345788 -2.987531 -0.342105 0.204008 0Cr 6s -0.266026 0.313208 -0.336626 -0.276072 -0.157328 0.056965 0Cr 1pz -0.006661 0.010809 -0.010534 -0.014466 0.002650 0.002850 0Cr 1px -0.009689 0.005118 0.024202 -0.000961 -0.001928 -0.002178 0Cr 1py 0.016140 0.010974 0.003178 -0.001955 0.005257 0.004595 0Cr 2pz 0.021394 -0.033354 0.033261 0.041944 -0.008196 -0.009838 0Cr 2px 0.026798 -0.013721 -0.080278 0.005098 0.006551 0.007713 0Cr 2py -0.049885 -0.031276 -0.012075 0.008831 -0.017066 -0.016446 0Cr 3pz 0.006251 -0.017228 0.028887 0.078947 -0.002142 0.000624 0Cr 3px 0.071635 -0.047235 0.041614 -0.042186 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-0.010389 0.008291 0.000394 -0.003399 0.000823 2C 1s -0.006508 0.012251 -0.007291 0.005418 -0.009658 0.011341 2C 2s -0.019500 0.035831 -0.020316 0.015487 -0.025074 0.034512 2C 3s 0.045296 -0.037151 0.033491 -0.020869 -0.063583 -0.059840 2C 4s 0.549951 -1.244417 0.466271 -0.550387 1.505780 -0.949605 2C 5s 8.030044 -3.851418 3.276416 -3.720725 2.937594 -7.404226 2C 1pz 0.076735 -0.012472 -0.001546 -0.032396 -0.044454 -0.051229 2C 1px 0.005333 -0.000401 0.022860 -0.001034 0.032243 0.068292 2C 1py 0.011350 0.019291 0.002188 0.019507 0.014376 -0.009067 2C 2pz 0.366930 0.150272 -0.206811 -0.143144 -0.336376 0.007178 2C 2px -0.173660 0.025297 0.217094 0.118443 0.306115 0.822091 2C 2py -0.172500 0.368452 -0.226060 0.368116 0.219345 0.338443 2C 3pz 1.801585 -0.423887 0.641014 -1.416892 0.430396 -1.833591 2C 3px 0.117578 -0.000847 0.164319 0.541392 1.045687 0.267267 2C 3py 0.804624 -0.854654 0.127032 -0.031794 0.907230 -0.475170 2C 1dz2 0.000533 0.008103 -0.000215 -0.002293 0.003078 0.003269 2C 1dxz 0.000607 0.005476 -0.003706 -0.001113 -0.004181 -0.004562 2C 1dyz -0.002266 0.000942 -0.000982 0.004148 0.000803 0.004535 2C 1dx2y2 0.001394 0.003485 -0.000328 0.001494 0.005589 -0.002547 2C 1dxy -0.000028 -0.001758 0.001329 -0.000289 0.000705 0.001065 2C 2dz2 -0.105372 0.132455 0.151197 -0.223739 -0.022940 0.152821 2C 2dxz 0.136565 0.162110 -0.060334 -0.003519 -0.033565 -0.498834 2C 2dyz -0.055353 -0.031206 -0.008629 0.236418 -0.069914 0.046045 2C 2dx2y2 -0.157891 -0.094134 0.049444 0.143732 0.419540 -0.053318 2C 2dxy 0.105435 -0.006807 0.200792 0.004033 0.262546 -0.085320 2C 1f0 -0.005842 -0.005828 0.003484 0.002368 0.012109 -0.007042 2C 1f+1 0.001210 -0.011072 0.010118 -0.000359 0.013413 -0.003523 2C 1f-1 0.005707 -0.004578 0.003860 -0.000959 -0.002809 -0.005790 2C 1f+2 -0.007607 0.018370 -0.007019 0.008527 -0.017474 0.018037 2C 1f-2 0.004948 -0.004648 0.000936 0.001372 0.001591 -0.012486 2C 1f+3 0.000432 0.003409 -0.005082 0.003118 -0.002460 -0.013619 2C 1f-3 -0.008313 0.009387 0.000928 0.008533 -0.003693 0.014095 3C 1s -0.011109 -0.001043 -0.007553 0.009590 0.010155 -0.010608 3C 2s -0.033206 -0.002250 -0.022508 0.028061 0.027250 -0.031957 3C 3s 0.032063 0.003539 0.048324 -0.032197 0.018171 0.043844 3C 4s 1.003277 0.162849 0.680424 -1.115210 -1.513966 0.631662 3C 5s 6.208345 -4.403375 2.033568 -1.001873 -5.085125 6.322893 3C 1pz 0.026854 -0.041650 -0.021935 0.042115 0.019111 0.009512 3C 1px -0.010340 -0.018539 0.020688 0.004045 -0.040079 -0.048518 3C 1py -0.003580 0.041187 0.030276 -0.054248 -0.008458 -0.046366 3C 2pz -0.093097 -0.254543 -0.448297 0.572668 0.292961 -0.281984 3C 2px -0.172398 0.112251 0.080115 -0.014436 -0.380577 -0.671793 3C 2py 0.278263 0.360495 0.479394 -0.702008 -0.164046 -0.175812 3C 3pz 0.333410 -0.849587 0.523143 -0.128782 -0.611751 1.013582 3C 3px 0.041942 -0.258987 -0.006837 0.380752 -1.123827 -0.018394 3C 3py -1.364877 0.604180 -0.275131 0.646173 0.919776 -1.156734 3C 1dz2 -0.007575 -0.003264 0.002148 0.003307 -0.000185 0.000815 3C 1dxz -0.002086 -0.003448 -0.002532 0.005017 0.001975 0.004593 3C 1dyz 0.003870 0.000530 -0.000885 -0.000013 0.002552 0.001594 3C 1dx2y2 -0.002055 -0.003308 0.000663 0.003663 -0.000210 0.005419 3C 1dxy 0.002995 -0.000881 0.004642 -0.003467 -0.003679 0.007135 3C 2dz2 -0.390259 -0.007745 -0.167744 0.256284 0.074474 -0.167492 3C 2dxz -0.000220 -0.077289 -0.054463 0.124544 0.001599 0.455488 3C 2dyz 0.117849 -0.063601 0.009019 -0.074146 0.059299 0.196834 3C 2dx2y2 -0.127703 -0.000356 0.124638 -0.029671 -0.353859 0.209160 3C 2dxy 0.067378 0.130339 -0.065225 -0.158101 -0.030039 -0.130756 3C 1f0 0.000115 0.005712 0.002804 -0.009946 -0.009933 0.005623 3C 1f+1 -0.008115 0.002048 -0.001101 0.003751 0.000110 -0.011036 3C 1f-1 -0.002947 -0.001998 0.004816 -0.002132 0.000666 -0.005017 3C 1f+2 -0.008406 0.002094 -0.004367 0.004393 0.011214 -0.014489 3C 1f-2 -0.024661 -0.000487 -0.013544 0.019465 0.016509 -0.020058 3C 1f+3 -0.001326 -0.001348 -0.000652 0.005611 0.001372 0.004132 3C 1f-3 -0.001740 -0.000447 -0.004130 0.003395 0.001425 0.011261 4C 1s 0.021694 0.000362 0.004775 -0.013709 0.009215 -0.010489 4C 2s 0.050252 0.002648 0.012780 -0.033108 0.020202 -0.023884 4C 3s -0.096461 -0.135436 -0.073411 0.104162 0.213775 0.107134 4C 4s -0.381616 0.557349 0.008997 0.031399 -2.116939 -0.504168 4C 5s -2.696058 2.867608 -1.935184 1.895234 -3.562239 1.582420 4C 1pz -0.026836 -0.030196 -0.027712 0.054656 0.064270 -0.021988 4C 1px -0.026943 -0.043044 0.006000 -0.034687 -0.101375 0.069126 4C 1py -0.050653 -0.073186 0.016089 0.006326 0.042764 0.022090 4C 2pz -0.191257 0.150582 0.042461 0.114696 -0.459532 -0.243397 4C 2px -0.085557 -0.173484 0.302976 -0.230117 0.045042 0.304410 4C 2py -0.098423 -0.061967 0.095770 0.031373 -0.275925 -0.018950 4C 3pz 4.568871 -1.279623 0.805512 -1.291940 2.414548 -3.346018 4C 3px 0.056792 0.433111 -0.375140 -1.651959 -0.613256 1.105920 4C 3py 3.355403 0.305602 -0.119632 -1.591452 0.651758 -1.480241 4C 1dz2 0.010129 -0.009428 -0.004654 0.010014 -0.001038 -0.005554 4C 1dxz 0.002598 -0.002690 -0.003200 -0.002269 0.006662 0.004854 4C 1dyz 0.006411 -0.000883 0.008831 -0.010195 0.005033 -0.012741 4C 1dx2y2 -0.008347 -0.000848 -0.006620 0.009719 -0.016098 0.002822 4C 1dxy -0.002250 -0.001395 0.002356 -0.005784 -0.006701 0.005197 4C 2dz2 -0.242392 -0.091900 0.093212 -0.054927 -0.053818 0.124403 4C 2dxz -0.057724 -0.111979 0.142713 0.029438 0.309998 0.056175 4C 2dyz -0.140269 0.102590 -0.001301 0.104956 -0.198823 -0.019474 4C 2dx2y2 -0.012606 -0.015628 0.037390 0.041155 -0.196998 -0.156629 4C 2dxy 0.017929 0.047272 0.143184 -0.008453 -0.003786 -0.030332 4C 1f0 0.004650 -0.005688 -0.005742 0.005107 0.013669 0.001807 4C 1f+1 -0.000122 -0.014925 -0.004462 0.003550 0.021795 0.015971 4C 1f-1 -0.004530 0.000284 -0.003714 0.003145 0.003334 0.000985 4C 1f+2 -0.003504 0.010043 -0.002770 -0.000105 -0.037782 -0.004906 4C 1f-2 -0.004892 -0.000702 0.009567 -0.003882 0.004470 0.004257 4C 1f+3 -0.004498 0.002998 -0.006184 -0.000446 -0.015715 0.004157 4C 1f-3 -0.001448 -0.007627 -0.003373 -0.006711 0.016209 0.006266 5C 1s 0.000812 -0.012515 0.000515 0.005337 -0.013436 0.008694 5C 2s -0.000125 -0.028532 0.003347 0.012744 -0.030760 0.019860 5C 3s 0.122707 0.054273 -0.109725 -0.055188 -0.133318 -0.104383 5C 4s -0.353846 0.229317 0.500704 0.094222 1.707711 0.584720 5C 5s -3.787244 0.794406 -1.636116 1.999719 4.363011 -1.350250 5C 1pz 0.033491 -0.016184 0.033155 -0.049838 -0.024275 0.040555 5C 1px 0.014475 0.050038 -0.044724 -0.028503 0.090792 -0.085573 5C 1py -0.045139 -0.054036 0.004295 0.033720 0.060944 -0.005928 5C 2pz -0.149493 0.072604 0.061039 0.158347 0.307974 0.211788 5C 2px 0.101891 0.046133 0.011211 -0.073037 0.014402 -0.266193 5C 2py 0.064878 -0.084842 -0.070389 -0.176631 -0.401548 -0.146195 5C 3pz 1.645101 -1.380964 -0.070497 -0.003031 -2.444153 2.240178 5C 3px 0.379673 -1.723515 -0.785984 0.396355 -0.243155 -0.448024 5C 3py -1.367392 3.285991 -0.541112 -0.959222 2.409879 -2.638474 5C 1dz2 0.016408 -0.003536 0.001758 -0.006998 0.001951 0.001377 5C 1dxz 0.007929 -0.006019 0.000300 -0.005718 -0.006885 0.002492 5C 1dyz -0.009378 0.001797 -0.005982 0.001204 -0.000550 -0.011638 5C 1dx2y2 0.006680 0.005072 0.003437 -0.004159 0.014923 -0.007441 5C 1dxy -0.000831 0.005851 0.002176 -0.000918 0.005365 0.004175 5C 2dz2 0.039810 0.185720 -0.142366 -0.046160 -0.131194 -0.184831 5C 2dxz 0.098713 0.150487 0.095050 -0.235131 -0.227703 -0.018938 5C 2dyz 0.086833 -0.180760 -0.066526 0.103270 -0.299314 0.032985 5C 2dx2y2 0.014441 -0.018762 -0.018966 0.023140 -0.041126 0.155457 5C 2dxy 0.053546 -0.049451 -0.168267 0.118938 0.140618 0.069773 5C 1f0 0.010321 -0.003994 0.003538 -0.005842 -0.016840 -0.001399 5C 1f+1 0.017368 -0.001817 -0.003908 -0.005691 -0.006934 -0.009308 5C 1f-1 -0.002761 0.000587 0.001581 0.000693 -0.004690 -0.003872 5C 1f+2 -0.003179 0.004434 -0.001768 0.000794 0.009380 -0.004330 5C 1f-2 -0.010818 -0.001308 0.001149 0.007147 0.028151 0.007908 5C 1f+3 0.001415 0.005738 -0.011527 0.001926 -0.011213 -0.014001 5C 1f-3 -0.005199 0.000260 0.006650 0.001537 0.025266 0.000758 6C 1s -0.013472 -0.006563 0.005725 -0.004347 0.011994 0.009010 6C 2s -0.029890 -0.017398 0.014374 -0.010262 0.027318 0.020638 6C 3s -0.016819 0.129615 -0.057280 0.042850 0.144247 -0.098503 6C 4s 0.642138 0.037678 0.079338 -0.063952 -1.690001 0.505747 6C 5s 1.365553 -2.096039 -3.365642 -2.393616 -4.350015 -1.463106 6C 1pz 0.011115 -0.022593 -0.040868 -0.051219 -0.016971 -0.041219 6C 1px -0.045523 -0.042987 0.059449 -0.023932 0.065404 0.086214 6C 1py 0.031944 0.059360 0.005471 0.029158 0.060847 0.006789 6C 2pz -0.153211 0.079107 0.034576 0.142585 0.283036 -0.201045 6C 2px -0.022754 -0.128654 -0.029173 -0.069345 0.018816 0.275228 6C 2py 0.152630 0.013873 -0.007930 -0.164377 -0.362030 0.130947 6C 3pz 1.869384 -0.713523 -1.222255 -0.193535 -2.283198 -2.232157 6C 3px 2.096223 -0.016606 0.319286 0.401623 0.045063 0.412736 6C 3py -3.198946 -0.374455 2.206942 -0.594119 2.117223 2.672603 6C 1dz2 -0.005438 0.013454 0.006546 0.006822 -0.000425 0.001443 6C 1dxz -0.008045 0.004167 0.003972 0.006175 0.005446 0.002771 6C 1dyz 0.001043 -0.006815 -0.008963 -0.002351 0.000116 -0.011255 6C 1dx2y2 0.004923 0.010478 0.000896 0.003281 -0.013882 -0.007695 6C 1dxy 0.007662 0.000755 0.000046 0.001141 -0.004427 0.003787 6C 2dz2 0.097569 0.102532 -0.145851 0.022854 0.170378 -0.176732 6C 2dxz 0.094145 0.104120 0.095143 0.238830 0.187270 -0.020932 6C 2dyz -0.233735 -0.011015 0.055011 -0.095570 0.274803 0.043913 6C 2dx2y2 -0.043875 0.038640 -0.001396 -0.026647 0.025157 0.144856 6C 2dxy -0.083479 0.071785 -0.137984 -0.114357 -0.136702 0.062882 6C 1f0 0.006419 -0.005461 -0.009397 -0.006005 -0.015407 0.000995 6C 1f+1 0.007149 -0.013559 -0.002261 -0.005564 -0.008713 0.008541 6C 1f-1 -0.001086 0.003143 -0.001104 0.000516 -0.003733 0.003870 6C 1f+2 -0.005116 -0.000305 0.005173 0.001048 0.008211 0.004585 6C 1f-2 -0.005378 0.006431 0.005570 0.007024 0.027177 -0.007058 6C 1f+3 -0.000359 -0.001487 0.009915 0.002756 -0.014162 0.012880 6C 1f-3 -0.006857 0.002219 -0.000173 0.001442 0.023781 -0.000139 7C 1s -0.002448 0.021298 0.008084 0.013720 -0.007766 -0.010443 7C 2s -0.003608 0.049530 0.019547 0.033169 -0.016652 -0.023686 7C 3s -0.100934 -0.081129 -0.070516 -0.104319 -0.233821 0.107740 7C 4s 0.337212 -0.591196 0.043128 -0.010247 2.191479 -0.542415 7C 5s 2.377748 -1.792995 -2.905451 -2.326368 3.836141 1.643051 7C 1pz 0.027893 0.020669 0.018469 0.055941 0.060054 0.022783 7C 1px 0.034934 0.057564 -0.013665 -0.040332 -0.063849 -0.072119 7C 1py 0.038828 0.069454 -0.014821 0.000523 0.056687 -0.020985 7C 2pz -0.142274 0.222085 0.003510 0.091328 -0.427759 0.249912 7C 2px 0.021580 0.189574 -0.281001 -0.259807 0.099412 -0.296154 7C 2py 0.035650 0.175203 -0.110802 0.008128 -0.232746 0.025534 7C 3pz 1.884452 -3.956896 -2.353877 -1.498594 2.172282 3.491319 7C 3px -0.155868 -0.107886 0.738854 -1.544597 -0.955003 -1.137177 7C 3py 0.704887 -3.348401 -0.719972 -1.584157 0.360718 1.517562 7C 1dz2 -0.014065 0.007129 0.003149 -0.009757 0.000120 -0.005865 7C 1dxz -0.004489 0.003373 -0.002709 0.001707 -0.005459 0.005004 7C 1dyz 0.001595 0.004481 0.008922 0.011487 -0.005150 -0.013061 7C 1dx2y2 -0.003137 -0.009934 -0.005777 -0.009919 0.015993 0.002714 7C 1dxy -0.001356 -0.003915 0.001825 0.005756 0.006705 0.005290 7C 2dz2 0.040683 -0.288088 0.016669 0.069401 0.015113 0.128972 7C 2dxz -0.009089 -0.061844 0.111966 -0.018443 -0.284922 0.051351 7C 2dyz 0.118235 -0.128595 -0.038630 -0.107213 0.194522 -0.020310 7C 2dx2y2 -0.009675 -0.084386 0.061903 -0.029541 0.203875 -0.165862 7C 2dxy 0.069014 0.012820 0.138369 0.006457 0.004121 -0.033203 7C 1f0 0.007381 -0.006572 0.002735 0.005614 0.012186 -0.001747 7C 1f+1 0.013098 -0.000490 0.003234 0.003323 0.024670 -0.016588 7C 1f-1 -0.001109 0.002702 0.005940 0.003185 0.004480 -0.001384 7C 1f+2 -0.005199 0.006780 0.002634 0.000242 -0.036947 0.004730 7C 1f-2 -0.004674 0.006002 -0.006136 -0.004637 0.006708 -0.004433 7C 1f+3 0.000007 0.004484 0.007420 -0.000074 -0.012901 -0.004801 7C 1f-3 0.004462 0.000075 0.005404 -0.007000 0.018301 -0.006942 8C 1s -0.000259 -0.007968 -0.011197 -0.010470 -0.009558 -0.010499 8C 2s -0.000251 -0.024271 -0.033111 -0.030591 -0.025499 -0.031542 8C 3s 0.014073 0.031342 0.051457 0.035565 -0.025816 0.038338 8C 4s -0.011031 0.681661 1.026386 1.173228 1.417216 0.672180 8C 5s -4.973038 2.979349 5.613698 1.744919 4.911691 6.335133 8C 1pz 0.043392 -0.013394 0.001922 0.039725 0.014228 -0.008905 8C 1px 0.021348 0.015182 -0.024881 0.004687 -0.025514 0.047254 8C 1py -0.045008 -0.007909 -0.012090 -0.050754 -0.009557 0.043787 8C 2pz 0.313331 0.067872 0.381248 0.598620 0.219789 0.280055 8C 2px -0.062819 0.152497 -0.040673 0.006824 -0.336328 0.646109 8C 2py -0.372052 -0.320657 -0.407400 -0.684797 -0.183685 0.164803 8C 3pz 0.698450 0.171684 -0.881475 -0.259507 -0.544766 -1.023184 8C 3px 0.289804 0.267165 -0.304570 0.316718 -1.055483 -0.018365 8C 3py -0.882073 0.889248 0.896497 0.745900 0.836620 1.145385 8C 1dz2 -0.000493 -0.008659 0.000690 -0.002904 -0.000330 0.001058 8C 1dxz -0.002536 -0.003431 -0.002124 -0.004381 -0.002539 0.004428 8C 1dyz 0.000140 0.004056 -0.000278 -0.000052 -0.002076 0.001411 8C 1dx2y2 -0.001473 -0.003503 0.001179 -0.003157 -0.000408 0.005330 8C 1dxy -0.000894 0.001815 0.005868 0.003837 0.002098 0.006919 8C 2dz2 0.047285 -0.343388 -0.254845 -0.256588 -0.064676 -0.163607 8C 2dxz -0.076556 -0.038736 -0.016874 -0.099945 -0.028149 0.437853 8C 2dyz -0.062169 0.099744 0.041936 0.071214 -0.045013 0.194240 8C 2dx2y2 0.035209 -0.165938 0.127622 0.045925 0.273123 0.211531 8C 2dxy 0.071326 0.111121 -0.084085 0.147219 0.014171 -0.130616 8C 1f0 -0.004451 -0.000792 -0.001743 -0.010049 -0.006851 -0.005447 8C 1f+1 -0.002850 0.005956 0.003701 0.004156 0.000028 0.010792 8C 1f-1 -0.000645 0.003832 -0.003731 -0.002114 0.000468 0.004607 8C 1f+2 -0.002697 0.004917 0.008341 0.005417 0.009678 0.014540 8C 1f-2 -0.001825 0.018517 0.021188 0.020785 0.017018 0.020220 8C 1f+3 0.001475 0.002018 0.000162 0.004738 0.002889 -0.003617 8C 1f-3 0.000633 0.002026 0.003764 0.002823 0.001396 -0.010710 9C 1s 0.008919 -0.002088 -0.011239 -0.006834 0.010648 0.011792 9C 2s 0.027077 -0.006138 -0.032702 -0.019545 0.027856 0.035880 9C 3s -0.040932 0.012094 0.067630 0.024820 0.066176 -0.065163 9C 4s -0.918374 0.245090 0.786504 0.671094 -1.615899 -0.959832 9C 5s -4.473087 5.912933 6.292465 4.371355 -3.021460 -7.690868 9C 1pz 0.039889 -0.061199 -0.028768 -0.033971 -0.045727 0.053936 9C 1px -0.003811 -0.006868 -0.020528 0.000672 0.025573 -0.069232 9C 1py -0.013972 -0.017899 -0.002228 0.020233 0.007125 0.010659 9C 2pz 0.091580 -0.387311 0.113287 -0.120826 -0.362834 -0.005458 9C 2px -0.138182 0.123703 -0.112249 0.129626 0.326657 -0.844078 9C 2py -0.314470 -0.029605 0.373968 0.399157 0.171906 -0.346559 9C 3pz 0.623706 -1.472960 -1.153267 -1.536529 0.401865 1.888449 9C 3px -0.116934 -0.262470 -0.207879 0.523465 1.082528 -0.281602 9C 3py 0.842716 -0.548351 -0.522021 -0.106358 0.874973 0.508710 9C 1dz2 0.007015 0.004205 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0.004877 0.002306 -0.007825 0.008814 -0.002555 3C 2dz2 0.074412 -0.032404 0.118173 0.013349 0.065319 -0.071317 3C 2dxz -0.333612 -0.460332 0.174066 -0.416362 0.622123 0.080335 3C 2dyz -0.039079 -0.150590 -0.148541 -0.029773 0.016671 0.081680 3C 2dx2y2 0.000334 0.190393 -0.205262 -0.119632 0.061428 0.041837 3C 2dxy 0.162301 0.428558 0.271674 -0.239253 0.263052 -0.562790 3C 1f0 0.000764 0.019623 0.006653 -0.014474 0.015194 -0.019802 3C 1f+1 0.001068 0.004552 -0.003785 0.012422 -0.015397 0.003459 3C 1f-1 0.006456 0.009110 -0.006322 0.006544 -0.009222 0.002151 3C 1f+2 -0.002234 0.005393 0.002879 0.008173 -0.007634 -0.004410 3C 1f-2 -0.005060 0.009809 0.011105 0.002617 0.001821 -0.016079 3C 1f+3 -0.008457 -0.001981 0.011832 -0.012674 0.019661 -0.005018 3C 1f-3 -0.008234 -0.015434 0.007812 -0.013705 0.020661 -0.000884 4C 1s 0.005335 -0.000086 -0.004328 0.009292 0.000254 0.000945 4C 2s 0.012613 0.000172 -0.009770 0.023555 0.000148 0.004142 4C 3s 0.107826 0.096478 -0.026853 -0.083371 0.039689 0.046589 4C 4s -1.397010 -0.763499 0.086171 -0.021893 -0.321509 -0.902974 4C 5s -1.718970 -0.820290 1.784842 -1.513503 -0.830119 0.106826 4C 1pz 0.016628 0.021729 -0.006393 -0.038593 -0.001855 -0.027034 4C 1px 0.067328 -0.022647 0.043330 0.011164 0.000826 0.062158 4C 1py 0.012751 0.001651 0.016063 -0.000399 0.025305 0.002937 4C 2pz -0.184129 -0.288853 -0.131088 0.024763 -0.009478 -0.660204 4C 2px -0.282684 0.121730 0.352330 0.026977 0.105559 0.109606 4C 2py -0.215046 -0.089820 0.079642 0.000649 0.024857 -0.333333 4C 3pz -0.449445 0.151467 -1.491884 0.790711 0.136752 -1.282402 4C 3px -0.582188 0.237116 -0.116046 0.155650 -0.180148 2.150371 4C 3py 0.257242 0.668168 -0.852832 0.246087 -0.069567 -0.239408 4C 1dz2 0.000765 -0.000003 0.002760 -0.000828 -0.000091 -0.003848 4C 1dxz 0.002869 0.007842 0.000867 -0.001843 0.001679 0.010970 4C 1dyz -0.001797 -0.003401 -0.006054 0.005894 0.001853 -0.009926 4C 1dx2y2 -0.005095 -0.005956 -0.000095 0.003841 -0.000058 -0.001739 4C 1dxy -0.006247 0.000399 0.007059 -0.006160 -0.002204 0.000977 4C 2dz2 -0.048408 -0.119713 0.128854 -0.116139 -0.051320 0.085308 4C 2dxz -0.111490 0.137613 -0.134943 0.122881 0.152059 0.070117 4C 2dyz -0.055221 -0.086972 -0.099809 0.035902 -0.033919 -0.028676 4C 2dx2y2 -0.227671 -0.211788 -0.152163 0.113222 0.096222 -0.177572 4C 2dxy -0.265479 0.111560 0.396560 -0.281088 -0.018588 -0.238634 4C 1f0 0.004193 0.009686 0.000779 -0.002706 0.001324 -0.000763 4C 1f+1 0.021106 0.011237 0.000077 -0.000782 0.002785 0.023152 4C 1f-1 0.012509 -0.002250 -0.006730 0.003595 0.001602 0.002052 4C 1f+2 -0.008680 -0.016251 0.001121 -0.001807 -0.007705 -0.002976 4C 1f-2 -0.000123 0.002180 0.012247 -0.005012 0.000963 0.001298 4C 1f+3 0.006920 -0.003908 0.011579 -0.009573 -0.003524 0.005659 4C 1f-3 0.021896 0.000334 -0.006213 -0.000482 -0.001630 0.019159 5C 1s 0.002480 -0.000999 -0.001957 -0.010746 0.003001 0.002363 5C 2s 0.004638 -0.000529 -0.004598 -0.026577 0.006917 0.004948 5C 3s 0.231240 -0.015020 0.082827 0.036188 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0.010864 -0.043996 0.055457 5C 1f0 0.002831 0.009329 0.008124 0.000223 -0.001270 -0.005061 5C 1f+1 0.003797 0.001879 0.008725 -0.011230 -0.004872 0.006807 5C 1f-1 0.004783 0.003827 0.002048 0.006028 0.002588 -0.009547 5C 1f+2 -0.001350 -0.002062 -0.005584 0.001959 -0.002018 -0.007215 5C 1f-2 -0.015750 -0.008771 -0.018003 -0.002321 -0.004479 0.006144 5C 1f+3 0.009682 0.001025 0.007850 -0.017872 -0.008343 0.010045 5C 1f-3 -0.000644 -0.006127 -0.015183 0.006890 -0.001213 -0.005856 6C 1s -0.005897 0.005270 -0.003527 -0.004925 0.008127 -0.004320 6C 2s -0.014315 0.011680 -0.012625 -0.011300 0.020546 -0.011100 6C 3s 0.146059 0.165897 0.204165 -0.035317 0.025620 0.152301 6C 4s -0.968897 -0.938085 -0.453409 0.669473 -1.215311 -1.076373 6C 5s -0.420536 -3.851285 -1.504190 -0.392352 -1.507650 -0.224661 6C 1pz 0.007099 0.002671 -0.033403 0.000730 0.045288 -0.003248 6C 1px -0.069238 -0.043615 0.069837 -0.034537 -0.024520 -0.011586 6C 1py 0.024152 0.015027 0.054531 0.044139 -0.026826 0.021283 6C 2pz 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0.000077 35O 1dyz 0.002473 0.007210 0.002696 0.002791 -0.001336 -0.000177 35O 1dx2y2 -0.006854 0.001448 0.000381 0.002668 0.002324 -0.000130 35O 1dxy 0.000177 0.005721 0.003977 0.006648 -0.002006 0.005769 35O 2dz2 -0.030166 0.029408 0.013880 0.004977 0.011638 0.032910 35O 2dxz -0.001566 -0.031721 -0.026853 0.000396 -0.014190 0.002022 35O 2dyz 0.007207 0.018633 -0.016899 -0.020315 -0.000568 0.009593 35O 2dx2y2 0.003111 -0.009390 -0.011295 -0.044134 -0.000575 -0.027533 35O 2dxy 0.010205 -0.026806 -0.016462 -0.035502 -0.012689 -0.010385 35O 1f0 -0.001794 0.000740 0.000265 0.001408 0.000638 -0.001035 35O 1f+1 -0.000411 0.005348 0.004253 0.000713 0.002679 0.001090 35O 1f-1 0.000373 0.000384 0.003740 0.003226 0.000164 0.001726 35O 1f+2 -0.000272 -0.001596 -0.002106 -0.001262 0.000208 -0.000470 35O 1f-2 0.001559 0.000656 0.001992 -0.000258 -0.000204 0.000346 35O 1f+3 -0.000157 0.001757 0.000866 0.000304 0.001332 -0.000584 35O 1f-3 0.000650 0.004679 0.002659 0.001206 0.001622 0.003394 252 253 254 255 256 257 0.93888 0.95951 0.96795 0.96813 0.98431 0.98536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.003324 -0.000386 0.004813 0.000259 0.000879 -0.005261 0Cr 2s 0.011345 0.006667 -0.011908 0.001366 -0.001045 0.013857 0Cr 3s -0.027297 0.006402 0.047411 0.006041 0.010758 -0.050472 0Cr 4s -0.082775 -0.073386 0.043185 -0.030125 0.000945 -0.070290 0Cr 5s 0.918340 1.738567 -0.107216 0.537441 0.240065 0.939570 0Cr 6s -0.205729 -0.230628 0.771839 0.119051 0.111945 -0.872262 0Cr 1pz -0.004583 -0.001409 -0.001686 -0.008935 -0.002011 0.003125 0Cr 1px -0.012853 -0.002476 0.019952 -0.000133 -0.000528 -0.008535 0Cr 1py 0.005385 -0.003298 0.002451 0.003493 0.014659 -0.005395 0Cr 2pz 0.016231 0.007425 0.001559 0.029204 0.007583 -0.008134 0Cr 2px 0.039017 0.008077 -0.065449 0.000112 0.002819 0.022044 0Cr 2py -0.019623 0.010570 -0.005850 -0.012295 -0.051073 0.019895 0Cr 3pz -0.031511 -0.026472 0.072922 0.012400 -0.009288 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0Cr 3dx2y2 0.665067 -0.795235 -0.471690 -0.228913 -0.334528 0.284325 0Cr 3dxy -0.335559 -0.033660 -0.377415 0.685687 -0.133895 0.209261 0Cr 4pz 0.436867 -0.492495 -1.365760 -0.872146 -0.352120 0.753127 0Cr 4px -1.113424 -1.195251 0.616145 -0.250464 -0.007530 -2.064646 0Cr 4py -0.829359 -0.049257 0.856891 -0.418983 -0.356192 0.993180 0Cr 4dz2 0.039139 0.843215 0.598602 0.308598 0.471175 -0.476497 0Cr 4dxz -0.077301 0.360928 0.510744 0.065086 0.169219 -0.621561 0Cr 4dyz 0.204038 0.050115 0.112397 0.158796 0.277435 -0.052448 0Cr 4dx2y2 0.780376 -1.173437 -0.883151 -0.404810 -0.456502 0.945208 0Cr 4dxy 0.237777 -0.467555 -0.457421 0.042081 -0.258726 0.471319 0Cr 1f0 0.003069 0.005740 0.002414 0.002771 0.002353 0.002465 0Cr 1f+1 0.000712 0.003928 -0.001503 0.000624 0.001684 0.000952 0Cr 1f-1 0.002411 -0.002887 -0.000270 -0.000285 0.000131 0.000766 0Cr 1f+2 0.002287 0.002350 -0.003784 0.001775 0.000962 0.002901 0Cr 1f-2 -0.007079 -0.002458 -0.004140 0.001153 -0.000947 -0.003908 0Cr 1f+3 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0.000593 0.002689 1Cr 1f-3 -0.001344 0.001980 0.001985 -0.004952 -0.002840 -0.000977 2C 1s -0.002142 0.003807 -0.003649 0.002950 0.003619 0.000269 2C 2s -0.003909 0.012274 -0.003839 0.010258 0.003878 -0.005625 2C 3s -0.027355 -0.044783 -0.066625 -0.105696 -0.026851 0.118134 2C 4s 0.418759 -0.093919 -0.252715 0.510154 1.229374 -0.163955 2C 5s 0.874504 -2.936130 1.747764 -1.243747 2.935268 0.641835 2C 1pz 0.078796 0.051186 0.099793 0.058619 -0.042074 -0.089819 2C 1px 0.009368 -0.027866 -0.015243 -0.050491 -0.082764 0.079776 2C 1py -0.090806 -0.086442 0.057190 -0.132672 -0.135560 0.033341 2C 2pz 0.580017 0.702186 0.467558 0.768047 -0.053149 -0.922573 2C 2px 0.470030 -0.089737 0.203892 -0.421173 -0.345275 0.438440 2C 2py -0.681719 -0.624118 0.469508 -0.589189 -0.852623 0.192242 2C 3pz 0.575458 -0.684564 0.533944 0.021288 0.359397 -0.050656 2C 3px 0.166059 -0.503936 0.677393 -0.394185 -0.038743 0.162722 2C 3py -0.086768 -0.910161 0.316792 -0.568307 0.087996 -0.289252 2C 1dz2 -0.003345 -0.001512 0.002571 -0.007866 -0.006699 0.003104 2C 1dxz -0.005648 -0.000334 0.001583 0.004602 0.002658 -0.011196 2C 1dyz -0.005708 -0.005463 -0.001209 -0.002741 -0.004151 0.002013 2C 1dx2y2 -0.021677 -0.015542 0.000564 -0.021103 -0.012042 0.013848 2C 1dxy 0.008688 0.002073 0.001312 -0.002148 0.002911 0.002598 2C 2dz2 0.397867 0.006494 0.493927 0.182830 -0.361213 -0.022584 2C 2dxz -0.267202 0.105724 0.098499 0.430152 -0.077180 -0.410975 2C 2dyz -0.227904 -0.160357 0.566212 -0.428305 -0.850280 -0.246081 2C 2dx2y2 -0.588010 -0.718699 -0.209952 -0.422092 -0.063747 0.645898 2C 2dxy 0.115878 0.057432 0.017705 -0.053916 -0.162130 0.123176 2C 1f0 -0.020558 -0.022715 -0.001956 -0.012347 -0.008482 0.013923 2C 1f+1 0.001454 -0.010838 0.001936 -0.012935 -0.001929 0.015644 2C 1f-1 0.008986 0.009232 0.022659 -0.000009 -0.025066 -0.019608 2C 1f+2 0.004096 0.009100 0.007983 0.001749 -0.015947 -0.011806 2C 1f-2 -0.000485 0.000476 0.007870 0.007991 0.000075 -0.009688 2C 1f+3 -0.015721 -0.007612 0.005779 0.006925 -0.002065 -0.010322 2C 1f-3 -0.008931 -0.011936 0.018076 -0.020599 -0.038630 0.007947 3C 1s 0.003861 0.003876 0.001005 -0.006623 -0.005095 0.002309 3C 2s 0.007836 0.009276 0.010737 -0.013615 -0.006778 0.015181 3C 3s 0.088909 -0.135629 -0.195461 0.000674 -0.066647 -0.146398 3C 4s -0.792783 0.704981 -0.215733 0.061432 -0.450488 -0.537325 3C 5s -2.098726 3.747571 0.795468 2.133320 -2.943071 -3.185544 3C 1pz 0.029458 0.007693 0.103928 0.050704 0.088006 0.067664 3C 1px 0.069126 -0.085344 -0.098697 0.060870 0.048510 0.050332 3C 1py 0.066978 0.049227 -0.052516 -0.104955 -0.066925 -0.086535 3C 2pz 0.172741 0.367978 0.795493 0.115483 0.756552 0.652262 3C 2px 0.007508 -0.381306 -0.300493 0.559782 0.235656 0.265739 3C 2py 0.596731 0.120023 -0.710830 -0.422858 -0.517206 -0.639880 3C 3pz 0.226799 0.370879 0.375986 0.591096 -0.105466 0.043706 3C 3px -0.551051 -0.156988 0.003488 0.640691 -0.154353 -1.057040 3C 3py 0.677158 -0.212213 -0.280494 -0.519651 0.293812 -0.380033 3C 1dz2 0.003693 -0.000885 0.000547 0.006642 0.006411 0.004459 3C 1dxz -0.013133 -0.003467 0.004261 0.001509 -0.006916 0.001428 3C 1dyz 0.000710 0.005778 0.007081 -0.004011 -0.000729 0.003549 3C 1dx2y2 -0.003996 -0.004077 -0.008343 0.004203 -0.002605 -0.011193 3C 1dxy -0.007923 -0.007949 -0.008807 0.005119 -0.001596 -0.000926 3C 2dz2 0.140369 0.041367 0.303715 0.014584 -0.005907 0.137369 3C 2dxz -0.399003 -0.211379 0.434228 0.110296 0.190180 0.353208 3C 2dyz 0.232198 0.626776 -0.100827 -0.702195 -0.540510 -0.524823 3C 2dx2y2 0.150230 -0.017558 -0.438432 -0.267711 -0.449809 -0.549273 3C 2dxy -0.299025 -0.082173 -0.395469 -0.120913 -0.693765 -0.331796 3C 1f0 -0.011849 -0.007824 -0.023799 -0.009445 -0.032304 -0.021935 3C 1f+1 0.008935 -0.010587 -0.001671 0.012222 0.013539 0.007522 3C 1f-1 0.009058 0.008168 -0.009922 -0.007333 -0.007726 -0.011144 3C 1f+2 0.004609 -0.005277 0.001564 0.003178 0.002604 0.006588 3C 1f-2 0.006811 -0.018833 -0.000112 0.003493 0.003684 0.013175 3C 1f+3 -0.023487 -0.031512 0.006518 0.028586 0.019488 0.025325 3C 1f-3 -0.013210 0.000022 0.015090 -0.002382 -0.006204 0.005810 4C 1s 0.004643 -0.000585 0.006817 -0.001532 0.005410 -0.004486 4C 2s 0.010976 -0.000205 0.014275 -0.003806 0.016598 -0.010241 4C 3s 0.058239 -0.028230 0.162767 0.098789 -0.244056 -0.117973 4C 4s -0.869209 -0.072445 -2.032485 -0.636111 1.266322 1.429903 4C 5s -2.116358 0.855507 -1.249525 -0.932917 -3.661520 0.911250 4C 1pz -0.026101 0.027392 -0.002220 -0.003172 -0.014394 -0.052184 4C 1px 0.051065 -0.004566 0.026059 -0.043203 -0.046739 0.024720 4C 1py 0.033726 -0.018020 -0.001854 0.088209 0.010955 0.028895 4C 2pz 0.056093 0.282979 0.788113 0.002229 -0.507760 -0.533814 4C 2px -0.091530 -0.283736 -0.665194 -0.096306 -0.658443 0.400900 4C 2py 0.088581 0.087766 0.160210 0.121729 -0.455372 -0.139328 4C 3pz 0.094963 -2.389465 0.988254 -1.034554 1.847628 -0.232533 4C 3px -0.563126 -0.852942 -2.388916 -0.502282 -1.406559 1.384676 4C 3py 0.009459 -1.440707 0.035491 -0.270276 0.345963 0.785425 4C 1dz2 -0.000534 -0.001529 0.008068 -0.003690 -0.002259 -0.007483 4C 1dxz -0.004990 -0.003502 -0.007406 0.000117 -0.004113 -0.000008 4C 1dyz 0.001806 -0.006483 0.004317 -0.003071 -0.002461 0.005212 4C 1dx2y2 -0.008957 -0.003446 -0.007579 -0.007039 -0.001346 0.005634 4C 1dxy 0.001713 0.000508 -0.009529 -0.002833 0.000846 0.003012 4C 2dz2 0.322266 0.038029 0.040248 0.229952 0.252141 -0.042816 4C 2dxz -0.056850 -0.112418 -0.244201 0.142874 -0.111969 0.182840 4C 2dyz -0.265499 -0.036154 -0.029333 -0.263814 -0.219718 0.137761 4C 2dx2y2 -0.063727 0.028002 -0.041189 0.128724 -0.043279 0.152557 4C 2dxy 0.048820 0.014386 -0.198730 -0.038368 -0.082450 0.043921 4C 1f0 0.002605 0.002737 0.002784 0.005962 -0.002500 -0.012114 4C 1f+1 0.004936 -0.005058 0.007999 0.002948 -0.009795 -0.004544 4C 1f-1 0.002719 0.007218 0.020153 0.007519 -0.008087 -0.016433 4C 1f+2 -0.005832 0.002423 0.003289 -0.017880 0.006870 0.008348 4C 1f-2 0.002854 -0.002980 -0.002314 -0.001307 -0.009641 0.003331 4C 1f+3 0.010190 0.003546 0.010333 -0.002189 0.003283 -0.002876 4C 1f-3 0.014774 -0.000394 0.019463 0.003967 0.009398 -0.006464 5C 1s 0.001714 0.004498 0.003949 0.009268 -0.002883 0.002313 5C 2s 0.006796 0.013808 0.008354 0.019506 -0.010969 0.003123 5C 3s -0.238410 -0.108086 0.197111 0.172541 0.293374 0.252628 5C 4s 1.527609 0.576019 -1.985974 -2.191039 -1.742867 -2.516030 5C 5s 1.730191 -4.248330 -2.051255 -1.751618 2.848439 0.600135 5C 1pz -0.023389 0.027966 -0.006899 0.012862 0.061206 -0.031349 5C 1px -0.027377 -0.026479 -0.011888 0.030494 0.022281 0.054145 5C 1py 0.053453 -0.025568 -0.051585 0.033594 -0.010745 -0.020117 5C 2pz -0.414042 -0.110911 0.480625 0.353140 0.660562 0.133354 5C 2px 0.712764 -0.669864 -0.465584 -0.044063 0.231057 1.049364 5C 2py 0.314324 0.244443 -0.535933 -0.364259 -0.800468 -0.404565 5C 3pz -1.871190 1.277441 0.463280 0.348932 -1.353888 -1.880802 5C 3px 2.214639 -0.310324 -1.584885 -0.141217 -0.744822 2.976056 5C 3py 0.913201 -1.450382 -0.451931 -0.891821 1.408218 2.177803 5C 1dz2 -0.012139 0.006844 0.007264 -0.001034 0.004034 0.003456 5C 1dxz -0.005393 0.000292 0.000434 0.003937 0.000248 0.008655 5C 1dyz 0.002023 0.003766 0.000968 -0.003509 -0.000453 0.007808 5C 1dx2y2 0.010403 -0.004250 -0.011319 -0.011878 -0.007317 -0.000216 5C 1dxy -0.007006 0.000084 0.003404 -0.004475 -0.002640 -0.011964 5C 2dz2 -0.027682 0.211720 0.271739 -0.068677 -0.137457 0.032282 5C 2dxz 0.149115 -0.094195 -0.091834 -0.095138 -0.108122 0.034658 5C 2dyz -0.030040 0.256239 0.061288 0.086994 0.081367 0.151919 5C 2dx2y2 0.226048 -0.080016 -0.075549 -0.169577 0.044567 0.095153 5C 2dxy -0.298036 0.122333 0.220786 0.121091 0.099539 -0.243311 5C 1f0 0.012604 -0.000027 -0.008149 -0.005570 -0.009391 0.002681 5C 1f+1 -0.021018 0.007842 0.013110 0.012391 0.006361 0.000961 5C 1f-1 0.008546 -0.006880 -0.011346 -0.004042 -0.009505 0.000952 5C 1f+2 0.005868 -0.003923 -0.014186 0.000956 -0.012213 -0.014274 5C 1f-2 0.001064 0.006523 -0.006862 -0.004636 -0.012990 -0.030110 5C 1f+3 -0.022938 0.004144 0.020382 0.017138 0.009828 0.009758 5C 1f-3 0.014066 -0.007042 -0.014025 -0.008382 -0.003784 -0.004633 6C 1s -0.001175 0.007439 -0.001323 -0.006021 -0.002700 -0.003259 6C 2s -0.005258 0.019512 -0.001286 -0.010310 -0.010940 -0.006561 6C 3s 0.176855 -0.011851 -0.218648 -0.221392 0.351477 -0.155097 6C 4s -1.071606 -0.544763 1.897005 2.307290 -2.341034 1.860454 6C 5s -1.362218 -4.374811 1.190256 -0.316475 3.033488 0.499589 6C 1pz -0.025273 -0.021030 -0.007116 0.009403 -0.034561 -0.049458 6C 1px -0.024390 0.013764 -0.008010 0.041948 -0.041526 0.045122 6C 1py 0.045791 0.015967 -0.053042 0.038815 0.023806 -0.015714 6C 2pz -0.292088 -0.099501 0.466493 0.422087 -0.595575 -0.069701 6C 2px 0.603211 0.608758 -0.409878 0.180426 -0.657586 0.893040 6C 2py 0.184641 0.012332 -0.525515 -0.478518 0.838313 -0.137555 6C 3pz -1.813632 -1.052257 0.163360 -0.284726 2.058706 -1.119703 6C 3px 2.163874 0.325336 -1.791332 -0.237650 -0.649068 2.962055 6C 3py 0.902915 1.383816 -0.079213 -0.136367 -2.151804 1.355826 6C 1dz2 0.011734 0.006207 -0.006749 0.002724 0.003867 -0.001752 6C 1dxz 0.004858 0.001954 0.000247 -0.003144 0.003693 -0.008149 6C 1dyz -0.003783 0.002909 0.000087 0.005285 0.002877 -0.006300 6C 1dx2y2 -0.008012 -0.009061 0.010388 0.009905 -0.006016 -0.001600 6C 1dxy 0.006275 -0.001532 -0.003879 0.004123 -0.006903 0.010358 6C 2dz2 -0.043482 0.196167 -0.235286 0.162662 -0.109339 -0.081367 6C 2dxz -0.156065 -0.107768 0.082403 0.082942 -0.042932 -0.060319 6C 2dyz 0.036977 0.249698 -0.007863 0.023666 0.126007 -0.114524 6C 2dx2y2 -0.191227 -0.123985 0.050669 0.124789 0.113934 -0.068313 6C 2dxy 0.262177 0.160023 -0.219723 -0.091855 -0.011937 0.239945 6C 1f0 0.010898 0.003734 -0.008423 -0.006679 0.006867 0.005249 6C 1f+1 -0.017326 -0.011755 0.012137 0.009472 -0.004613 0.000061 6C 1f-1 0.005647 0.008522 -0.009830 -0.001948 0.006613 0.004232 6C 1f+2 0.002268 0.005470 -0.012301 0.002682 0.016078 -0.008427 6C 1f-2 0.000246 -0.002765 -0.006731 -0.006258 0.023558 -0.024018 6C 1f+3 -0.017476 -0.011600 0.019165 0.015241 -0.010955 0.007618 6C 1f-3 0.009358 0.010278 -0.011776 -0.004145 0.004643 -0.003275 7C 1s -0.006473 -0.000001 -0.005751 0.001500 0.004107 0.006382 7C 2s -0.015931 0.000690 -0.011441 0.004105 0.013385 0.016325 7C 3s -0.008319 0.041696 -0.146173 -0.095967 -0.265904 0.014697 7C 4s 0.667054 -0.728046 1.746406 0.464392 1.509961 -0.863386 7C 5s 1.945358 0.377505 1.179343 1.518690 -2.850999 -2.320341 7C 1pz -0.036636 -0.017832 -0.002529 -0.008344 0.038081 -0.042090 7C 1px 0.054758 0.015443 0.027541 -0.041889 0.032777 0.039228 7C 1py 0.025008 -0.013249 0.000187 0.093224 -0.011545 0.024030 7C 2pz -0.083867 -0.422565 0.710728 -0.114143 0.637630 -0.266002 7C 2px 0.066905 0.359876 -0.714045 -0.084785 0.345912 0.597724 7C 2py 0.066233 -0.176452 0.080089 0.037908 0.428138 0.049100 7C 3pz 0.120583 2.625402 1.392191 0.054155 -1.348472 -0.732469 7C 3px -0.306849 1.032455 -2.510468 -0.364303 0.255516 1.759715 7C 3py 0.235497 1.484273 0.102882 0.214773 -0.617706 0.640334 7C 1dz2 0.002526 -0.001456 -0.009136 0.002098 -0.005194 0.005530 7C 1dxz 0.004917 -0.003331 0.008003 -0.000969 -0.002061 -0.001146 7C 1dyz -0.003712 -0.006173 -0.005197 0.000983 -0.000022 -0.005908 7C 1dx2y2 0.008438 -0.006779 0.005910 0.005449 0.001277 -0.006302 7C 1dxy -0.002209 -0.001507 0.009207 0.002643 0.002888 -0.002772 7C 2dz2 -0.268599 0.127265 -0.037854 -0.217843 0.191171 0.130463 7C 2dxz -0.029412 -0.091088 0.287896 -0.128911 -0.015307 -0.188608 7C 2dyz 0.224322 -0.118095 0.012524 0.271452 -0.115130 -0.212163 7C 2dx2y2 0.016140 0.055340 0.048233 -0.091787 -0.001558 -0.150570 7C 2dxy -0.037198 -0.014444 0.189897 0.038939 -0.032784 -0.087008 7C 1f0 0.000110 -0.004695 0.000684 0.004784 0.006695 -0.010171 7C 1f+1 0.004569 0.001986 0.006995 0.004096 0.010064 -0.000875 7C 1f-1 -0.001239 -0.013429 0.018010 0.004920 0.013400 -0.011837 7C 1f+2 -0.005413 0.003686 0.007045 -0.016697 -0.009061 0.005605 7C 1f-2 0.004356 0.002914 -0.002455 -0.001265 0.006601 0.006541 7C 1f+3 0.007489 -0.004363 0.011389 -0.002458 -0.001251 -0.003724 7C 1f-3 0.010800 -0.003972 0.019940 0.005640 -0.004525 -0.009325 8C 1s -0.005058 0.001918 -0.000386 0.008272 -0.003452 -0.002738 8C 2s -0.013320 0.007122 -0.008295 0.017873 -0.000142 -0.013347 8C 3s -0.041284 -0.148411 0.163130 -0.055328 -0.105928 0.103825 8C 4s 1.028879 0.475920 0.234594 0.172046 -0.613707 0.259439 8C 5s 2.042138 3.742863 -0.006740 -0.282919 -4.011316 1.662915 8C 1pz 0.057656 -0.040804 0.094057 0.044980 -0.099194 0.033396 8C 1px 0.037890 0.064825 -0.084623 0.094594 -0.067248 0.039586 8C 1py 0.044886 0.003582 -0.044131 -0.114119 0.084891 -0.062134 8C 2pz 0.391264 -0.504234 0.664063 -0.026671 -0.879553 0.308383 8C 2px -0.134042 0.198329 -0.214262 0.729499 -0.300297 0.261615 8C 2py 0.377553 0.171366 -0.637508 -0.421788 0.680793 -0.425802 8C 3pz 0.335579 -0.568378 0.230027 0.361888 0.087306 0.113030 8C 3px -0.707279 0.063401 0.049284 0.666099 0.595058 -0.772541 8C 3py 0.560694 0.361372 -0.133576 -0.327265 -0.190237 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0.461946 0.293923 -0.152929 1Cr 4dxz 0.982564 -0.427857 -0.322976 0.380268 0.245138 0.316029 1Cr 4dyz 0.334601 -0.054545 -0.084275 0.056771 0.300793 0.005048 1Cr 4dx2y2 -0.919387 0.436540 0.097310 -1.029172 -0.342650 0.095585 1Cr 4dxy -0.516764 0.334951 0.206345 -0.352137 -0.072524 0.150313 1Cr 1f0 0.007695 -0.005563 -0.002249 -0.008940 -0.000206 0.000474 1Cr 1f+1 0.008922 -0.006736 0.000047 -0.006912 -0.000036 0.007349 1Cr 1f-1 -0.005358 -0.003640 -0.004444 -0.000834 0.006285 -0.006220 1Cr 1f+2 0.001159 -0.000001 0.006768 -0.007850 -0.001357 -0.006847 1Cr 1f-2 0.002983 0.003133 0.001338 -0.000512 0.005642 -0.004159 1Cr 1f+3 -0.000770 -0.003714 0.002083 -0.004576 0.000542 -0.000984 1Cr 1f-3 0.003542 -0.000247 0.006231 0.000579 -0.004346 0.006876 2C 1s 0.003893 -0.002152 0.000635 0.000891 0.000589 0.001770 2C 2s 0.013756 -0.000162 -0.006422 0.001560 0.011610 0.006705 2C 3s -0.039496 -0.048544 0.116369 -0.000463 -0.198383 -0.042459 2C 4s -0.627789 -0.803900 0.326717 0.028811 -0.021352 -0.188204 2C 5s 1.200196 -2.721739 4.162002 1.539268 -4.059326 0.036243 2C 1pz 0.045599 0.022946 -0.071578 -0.047227 0.079379 -0.001853 2C 1px 0.022170 0.009015 -0.038001 -0.046604 0.081208 -0.076779 2C 1py 0.040019 0.153668 -0.038978 0.070999 0.017038 0.054054 2C 2pz 0.137767 -0.110767 -0.838467 -0.219513 1.001371 0.228833 2C 2px -0.205168 0.302339 -0.330148 -0.001224 0.577790 -0.856753 2C 2py 0.276864 1.008454 -0.238026 0.242043 0.482445 0.075433 2C 3pz 0.651577 -0.182286 0.393299 -0.078254 -0.316005 0.075529 2C 3px -0.636744 -0.207575 0.578831 -0.658578 0.053024 -1.104730 2C 3py -0.046532 0.244990 0.185130 0.685349 -0.388927 0.154199 2C 1dz2 0.000251 0.003318 -0.002372 0.001740 0.003555 -0.001463 2C 1dxz 0.005337 0.001259 0.002867 0.004848 -0.005600 0.014322 2C 1dyz -0.000082 0.006563 -0.000058 0.003004 -0.000134 0.001990 2C 1dx2y2 -0.002946 0.015358 0.010185 0.009976 -0.011987 0.002788 2C 1dxy -0.009419 -0.004545 0.001123 -0.003172 0.000885 -0.012933 2C 2dz2 0.208268 0.409032 -0.340034 -0.414507 0.684885 -0.387658 2C 2dxz 0.335161 0.014446 -0.054635 -0.244828 0.089767 0.563842 2C 2dyz 0.045417 0.941176 -0.642353 0.236173 0.598209 0.153355 2C 2dx2y2 0.068004 0.270799 0.596310 0.052644 -0.499419 -0.055426 2C 2dxy -0.122934 -0.140491 -0.095530 -0.318935 0.253024 -0.316604 2C 1f0 0.004141 0.017016 0.011571 0.001676 -0.009255 0.005849 2C 1f+1 -0.010317 0.006195 0.006108 0.000290 -0.000323 -0.014344 2C 1f-1 -0.000031 0.019751 -0.034645 -0.001319 0.035268 0.003266 2C 1f+2 0.010788 0.009420 -0.014760 -0.001281 0.012022 0.007446 2C 1f-2 0.003505 0.004111 -0.003085 0.000152 0.004464 0.009651 2C 1f+3 0.011715 0.014168 0.004851 0.005796 -0.006728 0.023456 2C 1f-3 0.004837 0.034763 -0.019156 -0.002844 0.025766 -0.010535 3C 1s 0.001300 -0.003039 0.002388 -0.001697 -0.001553 0.000939 3C 2s -0.000511 -0.005199 0.001795 -0.004685 -0.007576 0.006548 3C 3s 0.106550 -0.003772 0.086930 0.022666 0.058318 -0.064435 3C 4s -0.004179 0.116640 -0.155333 0.453968 0.179292 -0.389938 3C 5s 0.950314 -2.761091 2.864966 0.015148 2.104645 -1.679571 3C 1pz -0.033304 0.037276 0.002867 0.027289 -0.069308 0.107913 3C 1px 0.034516 0.044440 -0.061688 0.079777 -0.010536 0.026981 3C 1py 0.037690 0.012397 0.070546 0.065421 -0.052092 0.049087 3C 2pz -0.552367 -0.047399 -0.442226 0.120211 -0.327580 0.627433 3C 2px 0.054623 0.641762 -0.386388 1.004061 -0.249603 0.180920 3C 2py 0.198542 -0.065666 0.437156 0.474233 0.021322 0.048919 3C 3pz 0.295880 0.121752 0.300054 -0.002320 -0.203293 0.342295 3C 3px -0.065043 0.137913 0.525246 0.518446 0.093514 -0.191832 3C 3py 0.433422 0.357602 0.223561 0.468336 -0.675740 0.641011 3C 1dz2 -0.003777 -0.002652 -0.004285 0.000257 0.000769 0.001458 3C 1dxz 0.001292 -0.005234 0.001482 -0.018282 0.009074 -0.015866 3C 1dyz -0.002216 -0.005680 0.001484 -0.008303 0.001271 0.001763 3C 1dx2y2 0.002598 -0.002361 0.001378 0.000538 0.006700 -0.009567 3C 1dxy 0.006121 0.001017 -0.002247 -0.006105 0.007654 -0.011757 3C 2dz2 0.272108 0.298289 0.211635 0.066114 -0.408666 0.394539 3C 2dxz -0.007588 0.013892 -0.098917 -0.736118 0.066401 -0.168343 3C 2dyz 0.073440 -0.658022 0.462821 -0.400000 0.211449 -0.150035 3C 2dx2y2 0.500917 0.005284 0.434602 -0.083701 0.011875 -0.118482 3C 2dxy 0.448665 0.024728 0.281324 -0.086100 0.229399 -0.517837 3C 1f0 0.024545 -0.000108 0.017650 -0.013033 0.011984 -0.026851 3C 1f+1 -0.000765 0.016793 -0.006822 0.020435 -0.013116 0.014509 3C 1f-1 0.001180 -0.005745 0.005622 0.012207 0.000631 0.001906 3C 1f+2 -0.001449 0.002372 -0.001549 0.007636 -0.004150 0.003780 3C 1f-2 0.005089 0.005803 0.000956 -0.005237 -0.003085 0.002054 3C 1f+3 -0.002347 0.020717 -0.023007 -0.003281 0.002469 -0.010493 3C 1f-3 0.004414 -0.003682 0.004990 -0.025482 0.002426 -0.009530 4C 1s 0.009158 -0.000248 0.003574 0.001272 -0.005610 0.003881 4C 2s 0.023769 -0.004530 0.012313 0.004570 -0.018904 0.010816 4C 3s -0.044453 0.230865 -0.299419 -0.036873 0.433105 -0.042894 4C 4s -0.937244 -1.953653 1.953768 0.279831 -2.814225 0.025935 4C 5s -2.754617 2.620736 -2.653044 -1.693145 2.353290 -0.776509 4C 1pz -0.068835 -0.000597 -0.029263 0.005128 0.050945 -0.010388 4C 1px 0.007002 0.006214 -0.056946 0.042132 0.058384 0.043368 4C 1py 0.020990 0.014303 -0.027536 -0.030976 0.036843 0.000796 4C 2pz -0.363342 0.643200 -0.567178 -0.187937 0.736698 -0.238136 4C 2px 0.708655 -0.073064 -0.711095 0.166180 0.555916 0.738114 4C 2py 0.116612 0.255502 -0.585252 -0.140590 0.675824 0.117812 4C 3pz -0.718843 -1.606222 2.451484 0.947025 -2.069384 -0.531323 4C 3px 2.710094 0.561388 -1.937664 1.273054 1.540910 1.845335 4C 3py 1.027529 -0.940748 0.809723 0.027116 -0.154183 -0.223090 4C 1dz2 -0.007406 0.008365 -0.005717 0.009702 0.001169 0.000679 4C 1dxz 0.008327 0.003175 -0.009168 0.003512 0.010972 0.003842 4C 1dyz 0.002205 0.002096 0.002879 -0.008678 0.000393 -0.003684 4C 1dx2y2 -0.002506 -0.001138 0.002083 0.003128 -0.011582 0.001793 4C 1dxy 0.001091 0.003210 -0.000509 0.007485 -0.005971 0.002414 4C 2dz2 0.012615 -0.059538 0.209361 -0.163007 -0.210997 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0.078847 5C 2dxz 0.357905 0.060450 0.209695 0.032084 -0.279699 0.271893 5C 2dyz -0.037536 -0.193442 -0.244557 -0.005472 0.102205 -0.033629 5C 2dx2y2 0.144150 0.199498 -0.112158 0.017992 -0.222640 0.195656 5C 2dxy 0.012481 0.272336 0.244191 0.198399 -0.266579 0.257733 5C 1f0 0.006542 -0.013432 -0.000589 -0.006711 0.008074 -0.003313 5C 1f+1 -0.006316 0.006684 0.000274 0.010785 -0.002693 -0.000431 5C 1f-1 0.013567 -0.001277 0.002112 -0.002039 0.001019 -0.002498 5C 1f+2 0.009735 -0.001794 0.011148 0.002977 0.004136 -0.006613 5C 1f-2 0.000227 -0.000234 0.029620 -0.001785 0.005975 -0.004806 5C 1f+3 -0.007235 0.010352 -0.012075 0.011548 -0.004397 0.005500 5C 1f-3 0.000199 -0.001305 -0.000231 0.003566 0.001390 0.000009 6C 1s 0.004726 -0.003117 -0.007133 0.005824 -0.004589 0.000569 6C 2s 0.013122 -0.010577 -0.018104 0.019625 -0.013356 0.000426 6C 3s -0.055487 0.185022 0.035967 -0.391414 0.156316 0.103120 6C 4s 0.109203 -1.186381 0.471651 2.126729 -0.896818 -0.821716 6C 5s -1.567164 2.178576 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5s 1.505962 -3.171570 1.717807 3.539488 3.750152 -0.816644 9C 1pz 0.053296 0.015583 0.067080 0.071561 0.083137 -0.025854 9C 1px 0.026856 0.017352 0.031393 0.026051 0.108631 0.057541 9C 1py 0.164754 -0.037340 -0.066740 0.060789 0.011067 -0.074177 9C 2pz 0.027871 0.038211 0.458982 0.844744 0.953315 -0.550561 9C 2px 0.137772 -0.257872 -0.150736 0.339618 0.856325 0.676015 9C 2py 1.090477 -0.223876 -0.280714 0.357835 0.509146 -0.302774 9C 3pz 0.273904 0.706511 0.112936 -0.307080 -0.274214 -0.056677 9C 3px -0.482547 -0.348706 0.430093 -0.557041 0.408240 1.102504 9C 3py 0.235922 -0.042111 -0.648431 0.059368 -0.400840 -0.164857 9C 1dz2 -0.003990 0.001639 0.001569 -0.002686 -0.004317 -0.000143 9C 1dxz -0.004483 -0.002616 0.002078 0.001667 0.010619 0.013229 9C 1dyz -0.005543 0.002969 0.003894 -0.000561 0.000950 0.002110 9C 1dx2y2 -0.011926 0.007018 0.013016 0.007410 0.012100 0.000512 9C 1dxy 0.009767 0.004678 -0.000738 0.001508 -0.004770 -0.013211 9C 2dz2 -0.488351 0.058013 -0.360895 -0.301977 -0.816465 -0.182057 9C 2dxz -0.236357 -0.174013 -0.378465 -0.027582 0.085407 0.585344 9C 2dyz -0.903194 0.452199 0.156753 -0.757031 -0.584670 0.409490 9C 2dx2y2 -0.251106 -0.030466 0.235050 0.570793 0.471621 -0.197362 9C 2dxy 0.165546 0.045950 -0.287923 -0.047010 -0.359970 -0.269296 9C 1f0 0.016975 -0.002634 -0.005695 -0.009625 -0.010116 -0.004135 9C 1f+1 -0.001229 -0.008295 -0.005778 -0.004649 0.004793 0.014114 9C 1f-1 0.020132 -0.012625 0.007702 0.037255 0.035617 -0.015866 9C 1f+2 0.015459 0.000392 0.004888 0.013233 0.009510 -0.010812 9C 1f-2 0.005706 0.000190 0.002225 0.004452 0.001530 -0.011678 9C 1f+3 0.018922 0.001846 -0.003179 -0.002498 -0.014268 -0.022840 9C 1f-3 0.035146 -0.013293 0.000743 0.020062 0.030167 0.001604 10H 1s -0.005004 -0.007558 0.003430 -0.000493 -0.004712 -0.006962 10H 2s 0.629835 -0.246892 -0.690669 -0.221800 0.460935 1.357798 10H 3s 0.215378 0.621886 -0.640192 0.052241 0.361529 0.235384 10H 1pz 0.026439 0.007811 -0.040692 -0.009785 0.042488 0.039193 10H 1px 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0.092637 -0.174534 4C 1f0 -0.002660 0.014995 -0.006586 -0.010183 0.006937 0.005096 4C 1f+1 -0.004248 0.004575 0.004827 -0.009045 0.002272 0.015855 4C 1f-1 -0.006945 0.015195 0.004603 -0.021650 -0.000865 0.020955 4C 1f+2 -0.004331 -0.019629 -0.008359 0.017642 -0.004238 -0.012563 4C 1f-2 0.000255 -0.001614 0.005287 -0.008264 -0.002787 0.003674 4C 1f+3 -0.008862 -0.007990 0.001691 0.001184 -0.002017 0.001108 4C 1f-3 -0.014014 -0.000601 0.005207 -0.009730 0.002005 0.010257 5C 1s -0.001243 0.001932 -0.000794 -0.006925 0.002970 0.004284 5C 2s -0.005940 0.002282 -0.003016 -0.021214 0.005889 0.011610 5C 3s 0.097305 0.259741 0.076709 0.356974 0.126207 -0.054350 5C 4s -0.404974 -1.932129 -0.458573 -1.385946 -0.988699 0.011750 5C 5s 1.306000 0.789750 1.294795 1.978035 -0.859866 -2.004649 5C 1pz 0.044080 0.061413 -0.037960 0.004671 -0.055433 0.000232 5C 1px -0.001547 -0.040234 0.062109 0.125451 0.109680 0.110932 5C 1py 0.003606 -0.049458 -0.010811 -0.058589 -0.042716 0.047669 5C 2pz 0.352273 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-1.174406 0.100505 5C 3py 0.890898 -0.553292 -0.883825 -0.171428 2.725151 -0.761334 5C 1dz2 -0.002597 -0.009607 -0.005003 0.004934 0.002672 -0.011389 5C 1dxz -0.000039 -0.010355 -0.004823 0.008233 0.004229 -0.004077 5C 1dyz -0.002181 0.000225 0.000961 0.007384 0.003973 0.008755 5C 1dx2y2 -0.002957 0.007106 0.004793 -0.005523 -0.000341 0.011007 5C 1dxy -0.003536 0.003773 0.004035 -0.006326 -0.002753 0.002721 5C 2dz2 0.247489 0.326091 -0.458728 0.250984 -0.111523 -0.028337 5C 2dxz -0.142779 -0.008275 0.016198 0.047219 0.374829 0.273247 5C 2dyz 0.283248 -0.576250 -0.183852 0.447144 -0.617920 -0.522832 5C 2dx2y2 0.231383 0.080931 -0.325300 0.169399 -0.205915 -0.144644 5C 2dxy 0.093279 -0.285382 -0.076059 0.216576 -0.350836 -0.295409 5C 1f0 -0.007748 0.000324 0.001551 -0.007080 0.012035 0.010945 5C 1f+1 0.003953 -0.018748 0.000268 0.006182 -0.006538 -0.013771 5C 1f-1 -0.003776 0.010591 -0.004558 -0.004300 0.008598 0.005236 5C 1f+2 -0.007964 0.017098 0.007516 -0.016539 0.008494 0.009836 5C 1f-2 -0.012108 0.024789 0.014486 -0.018641 0.013459 0.020366 5C 1f+3 0.009420 -0.014393 -0.017923 0.014583 -0.019082 -0.022778 5C 1f-3 -0.002479 0.009357 0.020657 -0.017539 0.001939 0.002504 6C 1s 0.005014 -0.002543 0.010204 0.008141 -0.007685 -0.005221 6C 2s 0.011152 -0.007782 0.021558 0.019199 -0.018929 -0.013294 6C 3s 0.121233 0.147303 0.319901 0.118185 -0.087767 0.065052 6C 4s -1.210811 -0.673072 -2.577511 -1.323644 0.491752 0.068738 6C 5s -0.369544 -0.897803 -2.318108 -1.835917 3.463928 0.857790 6C 1pz 0.012955 0.016727 -0.089910 -0.028100 0.050081 -0.051763 6C 1px -0.011725 -0.015533 -0.012525 0.069341 0.094947 0.067508 6C 1py 0.060445 0.058796 0.026621 0.078248 -0.080270 0.038162 6C 2pz -0.352835 0.090639 -0.234769 -0.267905 0.833906 -0.176236 6C 2px -0.256258 0.012898 -0.274380 -0.125505 0.350783 0.238260 6C 2py 0.531464 0.161738 0.308483 0.384033 -1.032079 0.213332 6C 3pz 1.446096 0.446635 -0.336048 -0.127970 2.140511 -0.150218 6C 3px 0.679403 0.075826 0.005338 0.482727 1.045877 0.287743 6C 3py -0.937610 -0.556172 -0.907361 0.285121 -2.739749 0.016063 6C 1dz2 -0.002421 0.002175 0.012065 0.003305 0.002971 -0.002122 6C 1dxz -0.000686 0.002253 0.011543 0.007458 0.004047 0.001980 6C 1dyz -0.001906 -0.001798 0.000719 0.007573 0.003194 0.001957 6C 1dx2y2 -0.003249 -0.003304 -0.009041 -0.004444 -0.000738 0.004988 6C 1dxy -0.004332 -0.001983 -0.007019 -0.004832 -0.002751 -0.001038 6C 2dz2 0.289059 0.504895 -0.087127 0.187785 -0.117801 0.063813 6C 2dxz -0.201891 0.010740 -0.063346 0.098790 0.341067 -0.124822 6C 2dyz 0.283574 0.011256 0.665725 0.379183 -0.611178 -0.085800 6C 2dx2y2 0.235439 0.337965 0.032058 0.136834 -0.192981 0.064710 6C 2dxy 0.042876 0.067112 0.246275 0.224926 -0.346628 0.059494 6C 1f0 0.007598 0.002901 0.000988 0.007051 -0.011978 0.002105 6C 1f+1 -0.003325 0.003849 -0.017431 -0.004869 0.006098 -0.004438 6C 1f-1 0.004124 -0.007852 0.009554 0.004169 -0.008645 0.004034 6C 1f+2 0.008407 0.000877 0.021039 0.014828 -0.008541 0.000964 6C 1f-2 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33O 2dyz 0.030080 0.006982 -0.018853 0.008570 0.032927 -0.019351 33O 2dx2y2 -0.028045 -0.023410 -0.020318 0.034385 0.027391 -0.036682 33O 2dxy 0.014198 0.004766 0.028918 -0.027812 0.035565 -0.012156 33O 1f0 -0.003439 0.007040 0.002808 -0.000296 0.001254 0.000597 33O 1f+1 -0.000001 -0.000401 0.002534 -0.001367 -0.000306 0.003301 33O 1f-1 -0.000237 0.001018 0.001338 -0.002689 0.000417 0.001700 33O 1f+2 0.001759 -0.005240 -0.005738 0.004060 0.000172 -0.004783 33O 1f-2 -0.003063 0.001092 -0.001185 0.001839 -0.002119 0.000018 33O 1f+3 -0.002146 -0.002448 -0.003718 0.003383 0.000074 -0.002511 33O 1f-3 -0.001845 -0.000098 -0.000056 0.000015 0.001363 -0.001225 34O 1s 0.003360 0.006431 0.008159 0.002358 0.006319 0.005826 34O 2s 0.006352 0.016136 0.016062 0.001361 0.010010 0.013726 34O 3s 0.024886 -0.030924 0.042950 0.073139 0.090889 -0.012273 34O 4s -0.331949 -0.152008 -0.724181 -0.559521 -0.837737 -0.183541 34O 5s 1.233323 0.612613 2.766508 2.096029 2.513907 0.357907 34O 1pz 0.024176 -0.002867 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0.043637 0.061594 -0.003129 -0.005927 0.013725 1Cr 4s 0.030403 0.099062 0.543615 -0.046717 0.027233 0.010196 1Cr 5s -0.472081 -0.691638 -5.032670 0.359187 -0.408455 -0.122272 1Cr 6s 0.192618 0.186592 0.706507 -0.039535 0.073176 -0.002381 1Cr 1pz -0.006649 0.003361 0.003119 -0.008131 -0.032724 0.021166 1Cr 1px -0.002317 0.012492 0.023453 -0.008336 -0.015493 0.010499 1Cr 1py 0.014422 0.024486 0.003410 0.010827 0.007078 -0.009238 1Cr 2pz 0.023700 -0.015117 -0.012289 0.032918 0.122886 -0.085989 1Cr 2px 0.010205 -0.036600 -0.088769 0.032523 0.054399 -0.041823 1Cr 2py -0.050670 -0.093052 -0.013528 -0.043340 -0.027982 0.036032 1Cr 3pz -0.048599 0.040325 -0.007875 -0.058226 -0.239373 0.184920 1Cr 3px -0.042796 -0.123955 0.138891 -0.050516 -0.028549 0.081843 1Cr 3py -0.030010 0.091783 0.015942 0.060589 0.078075 -0.063131 1Cr 1dz2 0.028123 0.006826 0.024572 0.047332 -0.064904 0.023578 1Cr 1dxz -0.011955 0.040536 0.036310 -0.039375 0.007512 0.028294 1Cr 1dyz 0.088151 -0.061722 0.030785 0.060566 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0.264187 1Cr 4dz2 -0.013172 -0.132006 -0.119261 -0.106444 0.028569 -0.258492 1Cr 4dxz 0.129423 -0.026922 -0.024754 0.038990 0.038448 -0.007231 1Cr 4dyz 0.111186 -0.041092 -0.026146 -0.205609 0.375455 -0.770458 1Cr 4dx2y2 0.165917 -0.019026 0.005332 0.071490 0.174320 -0.190688 1Cr 4dxy 0.217086 0.079435 0.042269 0.000047 0.162822 -0.281396 1Cr 1f0 -0.006763 -0.003837 0.003366 0.000604 0.012365 -0.011135 1Cr 1f+1 0.001964 0.008452 -0.001735 0.010284 -0.012743 0.001954 1Cr 1f-1 -0.004866 0.009506 0.000699 -0.004711 -0.005457 0.000088 1Cr 1f+2 0.004671 0.016493 -0.008911 0.000609 0.013037 -0.014051 1Cr 1f-2 0.006323 0.007572 -0.000165 0.014312 0.000429 0.009514 1Cr 1f+3 0.004428 0.010530 -0.003617 -0.000424 -0.015828 0.003821 1Cr 1f-3 0.000643 0.020417 -0.006466 -0.005167 0.001604 -0.005606 2C 1s -0.000359 -0.000761 0.000828 -0.000966 -0.001114 -0.004593 2C 2s -0.003197 -0.002214 0.002014 -0.015984 0.003150 -0.013337 2C 3s 0.002586 -0.006739 -0.052532 0.648520 -0.277646 0.184383 2C 4s 0.365836 0.229831 0.135012 -3.333725 1.376451 -0.749656 2C 5s 1.468369 0.131627 -3.019008 0.283171 -2.513515 3.478602 2C 1pz -0.017750 -0.009964 -0.042446 -0.084702 0.011750 -0.046128 2C 1px 0.010119 0.010031 0.013074 0.003020 0.024700 0.024550 2C 1py -0.039877 -0.013705 0.000976 -0.061617 0.064302 0.020682 2C 2pz -0.461772 -0.108161 -0.060467 -1.729415 0.822028 -0.398475 2C 2px 1.568240 0.745665 0.138068 -0.244384 -0.200732 -0.010964 2C 2py 0.074716 -0.082705 0.207742 -0.985197 0.449534 0.056104 2C 3pz 0.668344 0.144471 -0.677200 -0.744175 -0.224516 0.782609 2C 3px -1.128081 -0.462311 -0.208661 -0.514784 0.418187 0.277021 2C 3py -0.313481 0.073853 -0.402148 -0.849790 0.035734 0.353430 2C 1dz2 0.020393 0.004368 0.001883 0.006576 0.003143 0.007467 2C 1dxz -0.036084 -0.020876 -0.006383 -0.000538 0.012143 -0.003266 2C 1dyz -0.002606 0.001315 0.008883 0.009758 -0.009219 0.006103 2C 1dx2y2 0.003308 -0.005698 0.006786 0.004444 0.009213 0.008130 2C 1dxy 0.007615 0.003310 0.000050 0.003783 -0.000470 -0.003150 2C 2dz2 0.464670 0.159151 0.066365 -0.579520 0.046595 -0.041037 2C 2dxz -1.302014 -0.575486 -0.061949 -0.292118 0.379272 -0.066963 2C 2dyz -0.012102 0.042782 0.149783 -0.826437 0.470978 -0.103981 2C 2dx2y2 -0.090942 -0.125091 0.193516 0.327846 -0.191544 0.241228 2C 2dxy -0.063927 0.022118 0.034275 -0.122457 0.188201 -0.047851 2C 1f0 -0.011476 -0.008683 0.008593 -0.005153 0.000335 0.002181 2C 1f+1 0.023595 0.010350 0.008127 -0.008746 0.003336 0.001713 2C 1f-1 -0.000032 -0.000061 -0.000212 -0.045306 0.025696 -0.019028 2C 1f+2 -0.013655 -0.004609 -0.007257 0.019976 -0.005798 0.005311 2C 1f-2 -0.009092 -0.004225 -0.001874 -0.017053 0.010734 -0.008670 2C 1f+3 -0.035628 -0.017793 0.000201 -0.007629 0.008776 -0.002262 2C 1f-3 0.007456 0.003542 0.004466 -0.006650 0.002547 0.005737 3C 1s 0.001708 -0.000917 -0.000064 0.003092 0.000509 0.005116 3C 2s 0.008606 -0.005819 0.002179 0.018741 0.011727 0.018016 3C 3s -0.195348 0.155109 -0.134164 -0.549788 -0.520451 -0.308116 3C 4s 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0.002864 -0.002126 3C 2dz2 -0.059082 0.092723 -0.020228 -0.005904 -0.075556 -0.011296 3C 2dxz 0.711582 -0.167863 0.307213 0.226963 0.265417 0.008869 3C 2dyz 0.235113 -0.318448 -0.421781 -0.356793 -0.638240 -0.272672 3C 2dx2y2 0.077209 0.087200 0.068243 -0.371901 -0.388006 -0.283168 3C 2dxy -0.611721 0.688655 0.058681 -0.636458 -0.482447 -0.186040 3C 1f0 -0.016306 0.028842 0.010489 -0.032390 -0.020600 -0.015516 3C 1f+1 -0.008234 0.003272 0.002354 0.005705 0.006505 0.002034 3C 1f-1 -0.010632 -0.002209 -0.006761 -0.006821 -0.010066 -0.011329 3C 1f+2 -0.015602 0.004159 -0.008178 -0.012751 -0.019447 -0.014471 3C 1f-2 -0.001952 0.009186 -0.003529 -0.029314 -0.023334 -0.012610 3C 1f+3 -0.000133 0.012028 0.020715 0.009420 0.018628 0.000320 3C 1f-3 0.011609 -0.000319 0.002012 -0.001187 -0.007895 -0.007182 4C 1s -0.007194 0.004940 0.008103 -0.023687 0.005111 0.003534 4C 2s -0.020821 0.013111 0.016105 -0.060369 0.010697 0.010585 4C 3s 0.135188 -0.076562 0.247946 0.043815 0.234475 -0.240820 4C 4s 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-0.001167 -0.005417 -0.002503 4C 2dz2 -0.172107 -0.044102 -0.038275 0.725307 -0.641143 0.197755 4C 2dxz -0.199420 -0.021082 0.177440 0.376644 0.020724 0.010554 4C 2dyz 0.125367 -0.036445 -0.232322 1.054153 -0.402216 0.201250 4C 2dx2y2 0.174202 0.005126 -0.175980 -0.330773 -0.007351 -0.084474 4C 2dxy -0.094806 -0.033812 -0.074359 0.211906 0.015009 -0.041448 4C 1f0 -0.002850 -0.004523 0.007191 -0.005289 0.015283 -0.008171 4C 1f+1 0.007039 0.000569 0.017826 0.001403 0.016641 -0.010207 4C 1f-1 -0.000826 0.002001 0.013727 -0.054029 0.026036 -0.001556 4C 1f+2 0.001566 0.005487 -0.021880 0.013296 -0.016898 0.019247 4C 1f-2 0.006574 0.002352 0.007212 -0.015244 0.011233 -0.002867 4C 1f+3 0.003277 0.007297 -0.001020 -0.011787 0.001328 0.006544 4C 1f-3 0.000041 -0.001181 0.009323 0.001007 -0.003436 -0.005488 5C 1s 0.005103 -0.009815 0.014081 0.018061 0.013325 0.002148 5C 2s 0.012492 -0.027143 0.031725 0.047896 0.031614 0.004885 5C 3s 0.100293 0.122217 0.191017 -0.168161 0.174043 0.162104 5C 4s -1.142046 -0.097797 -2.601693 -0.617006 -2.231365 -1.695781 5C 5s 0.098001 2.509243 0.216593 -3.615425 -0.840294 -2.105704 5C 1pz 0.018813 0.012518 -0.059132 0.042474 0.085395 0.079545 5C 1px -0.061888 -0.031053 0.034636 0.017895 0.018765 -0.039396 5C 1py -0.056245 -0.007002 -0.022878 -0.057996 -0.104014 -0.008732 5C 2pz 0.209603 -0.090455 -0.018866 0.865462 0.871313 0.301476 5C 2px 0.085762 -0.468302 0.083597 0.776514 0.532404 -0.104994 5C 2py -0.299346 0.181502 0.045666 -1.175278 -0.912020 -0.363366 5C 3pz -0.830859 -0.530231 -1.898559 1.157331 -1.138913 -2.995886 5C 3px -1.089704 -0.195149 -1.220485 0.690006 -0.815131 -1.634630 5C 3py 1.215766 0.534992 2.373567 -1.157224 1.416288 4.391637 5C 1dz2 0.001973 -0.000459 0.010408 -0.006012 -0.002373 -0.003135 5C 1dxz 0.008100 0.000997 0.011055 0.000597 0.003771 0.003007 5C 1dyz 0.004955 -0.003067 -0.001817 -0.004864 -0.001226 0.000545 5C 1dx2y2 0.002196 -0.003986 -0.015769 0.005631 -0.011252 0.000122 5C 1dxy -0.001814 -0.002488 -0.004855 -0.001372 -0.004031 -0.004802 5C 2dz2 0.092371 0.100170 0.200239 -0.137888 -0.161440 0.033007 5C 2dxz 0.059029 -0.270421 -0.045516 -0.267191 -0.477221 -0.346716 5C 2dyz 0.238944 -0.294951 0.462836 0.705041 0.819790 0.213336 5C 2dx2y2 0.061259 0.050455 0.055830 0.481689 0.316338 0.059393 5C 2dxy 0.093870 -0.071824 0.030068 0.438273 0.540118 0.458567 5C 1f0 -0.006433 0.001244 -0.008206 -0.021630 -0.021905 -0.008966 5C 1f+1 0.008753 -0.000162 0.007313 -0.010592 0.006412 0.009262 5C 1f-1 -0.008193 0.001015 -0.004424 -0.014534 -0.020937 -0.007757 5C 1f+2 -0.012158 0.004692 -0.014884 -0.022153 -0.027937 -0.006894 5C 1f-2 -0.008260 0.009537 -0.022655 -0.018279 -0.030391 -0.005531 5C 1f+3 0.011654 0.004158 0.022262 0.000680 0.015398 0.013968 5C 1f-3 -0.006772 0.001121 -0.006933 0.006157 0.003730 -0.005913 6C 1s -0.009881 0.003422 0.013575 0.021663 -0.007983 0.004083 6C 2s -0.024474 0.009604 0.028946 0.056483 -0.017473 0.010812 6C 3s -0.079060 -0.032756 0.297719 -0.113144 -0.235824 0.111234 6C 4s 1.111101 -0.381313 -3.157136 -1.248749 2.128098 -1.391672 6C 5s 1.949593 1.048386 0.271041 -3.995466 0.253822 -2.521810 6C 1pz 0.014158 0.038830 0.023522 -0.053459 0.086438 -0.059603 6C 1px 0.034275 0.065773 -0.038667 -0.029681 0.004874 0.037524 6C 1py -0.039620 0.008704 0.047958 0.084798 -0.093452 0.001254 6C 2pz 0.330904 0.227259 -0.204928 -1.050116 0.696810 -0.249817 6C 2px 0.246049 -0.188285 0.066372 -0.891679 0.303360 0.185924 6C 2py -0.427931 -0.183897 0.178944 1.376121 -0.673057 0.310332 6C 3pz 0.098485 1.350671 1.859540 -0.830600 -1.366947 2.777073 6C 3px -0.295939 1.098123 1.195516 -0.423193 -0.920835 1.639748 6C 3py 0.275967 -1.453727 -2.528910 0.738784 1.670675 -4.302961 6C 1dz2 -0.006968 -0.001190 0.012700 -0.005165 0.001876 -0.000597 6C 1dxz -0.003499 0.006433 0.012229 0.001954 -0.004206 0.001828 6C 1dyz 0.001070 0.008546 -0.005350 -0.004640 -0.000265 0.000388 6C 1dx2y2 0.001370 0.003084 -0.018713 0.003319 0.011529 0.003306 6C 1dxy -0.000007 -0.000564 -0.006183 -0.001675 0.004275 -0.002229 6C 2dz2 0.017855 0.098233 0.209590 -0.152547 0.123530 0.103306 6C 2dxz -0.039111 0.314892 -0.263918 -0.331990 0.426611 -0.250199 6C 2dyz -0.492799 -0.058944 0.585635 0.915051 -0.635054 0.214235 6C 2dx2y2 -0.056419 -0.037662 0.131752 0.536420 -0.184792 -0.059941 6C 2dxy -0.234428 -0.161004 0.187563 0.550698 -0.497544 0.399623 6C 1f0 -0.008706 -0.001755 0.013031 0.026320 -0.017205 0.006322 6C 1f+1 0.011171 0.002134 -0.012968 0.007206 0.010708 -0.011185 6C 1f-1 -0.005750 0.000922 0.008288 0.019205 -0.017814 0.005405 6C 1f+2 -0.010308 0.005921 0.018410 0.028770 -0.022355 0.004071 6C 1f-2 -0.016474 0.001794 0.025667 0.026078 -0.025170 0.002962 6C 1f+3 0.012558 0.002071 -0.030479 -0.006315 0.016334 -0.014971 6C 1f-3 -0.003240 0.006229 0.006793 -0.004988 0.000393 0.006659 7C 1s 0.007201 -0.001834 0.007377 -0.023846 -0.008728 -0.002253 7C 2s 0.020859 -0.007018 0.013978 -0.061895 -0.020359 -0.005339 7C 3s -0.189866 0.134870 0.264173 0.134655 -0.181764 -0.184205 7C 4s 0.575273 -0.682667 -2.398598 1.340088 1.844322 1.563527 7C 5s -0.656174 -0.037240 0.942781 4.017275 0.557621 2.652545 7C 1pz 0.039948 0.012077 0.034082 0.073640 0.081858 0.041154 7C 1px -0.011436 -0.064273 -0.039204 0.010441 0.078894 -0.000511 7C 1py 0.003871 -0.017264 -0.036055 0.048961 0.073633 -0.008097 7C 2pz 0.133233 0.163355 0.340186 1.578377 0.827026 0.145906 7C 2px -0.145696 -0.219566 0.093674 -0.015852 0.411441 0.311438 7C 2py -0.048527 0.020438 0.305633 0.928807 0.448170 0.238998 7C 3pz -0.055722 0.447359 2.616667 0.865362 -1.417879 -4.399368 7C 3px 0.084284 -0.292487 0.303193 0.118810 -0.190126 -0.648857 7C 3py 0.462966 0.032903 1.647838 0.312195 -0.599922 -3.236772 7C 1dz2 0.002858 0.002925 0.016068 -0.004041 0.002859 0.000760 7C 1dxz -0.001262 -0.001316 0.007102 -0.000575 -0.002372 -0.002068 7C 1dyz -0.005666 0.004276 0.001987 -0.004786 -0.005235 0.000626 7C 1dx2y2 0.005652 -0.008095 -0.015121 -0.002506 0.009259 0.000802 7C 1dxy 0.003137 -0.004240 -0.011203 -0.002273 0.004015 -0.001561 7C 2dz2 0.084763 -0.103573 -0.116083 0.578833 0.730306 0.289230 7C 2dxz 0.199988 0.019105 0.057005 0.346639 0.094346 -0.029582 7C 2dyz 0.020669 -0.007463 -0.244716 0.956359 0.544660 0.334344 7C 2dx2y2 -0.107334 0.077293 -0.134486 -0.306015 -0.097034 -0.008226 7C 2dxy 0.010073 -0.098032 -0.086524 0.206811 0.031355 0.033925 7C 1f0 0.004746 0.000435 -0.007629 0.001354 0.013883 0.009533 7C 1f+1 0.005358 -0.007289 -0.019108 -0.006229 0.012527 0.012168 7C 1f-1 0.005144 -0.002299 -0.016603 0.047454 0.035231 0.007527 7C 1f+2 -0.003130 0.010382 0.017834 -0.007778 -0.014609 -0.019827 7C 1f-2 0.001289 -0.006436 -0.007789 0.012243 0.012425 0.004778 7C 1f+3 0.001351 0.004544 -0.004011 0.012220 0.004462 -0.004193 7C 1f-3 0.004737 -0.001677 -0.008893 -0.000967 -0.004684 0.005083 8C 1s 0.002750 0.006029 -0.002740 0.003027 0.000412 0.002622 8C 2s 0.003107 0.017823 -0.004245 0.021033 -0.006935 0.009950 8C 3s 0.188565 -0.093160 -0.162761 -0.670648 0.396459 -0.209585 8C 4s -0.983213 -1.055020 1.548089 3.039820 -1.984991 0.832407 8C 5s -0.242597 -3.484863 -3.577539 0.409401 3.024360 -3.794248 8C 1pz 0.047350 -0.005040 0.040173 -0.085907 0.016660 -0.018776 8C 1px 0.041662 -0.000722 -0.033839 -0.021855 0.005345 0.037739 8C 1py -0.029777 0.002883 0.010904 0.076377 -0.058659 0.044209 8C 2pz 0.593732 -0.454617 -0.018226 -1.344923 0.706029 -0.359539 8C 2px 0.172698 1.628112 -0.950561 -0.355106 0.437100 -0.304009 8C 2py -0.434812 0.502750 0.605550 1.224145 -0.903010 0.173136 8C 3pz 0.058847 0.760572 0.275608 -0.531631 0.024876 0.604555 8C 3px 0.523204 -0.863485 0.407175 -1.014976 -0.000562 0.517102 8C 3py -0.349778 -0.904146 -0.149773 0.909332 -0.036588 -0.365728 8C 1dz2 0.001522 -0.004999 -0.003584 0.001740 -0.007702 -0.002430 8C 1dxz 0.005042 0.024802 -0.004943 -0.001261 0.000421 -0.008234 8C 1dyz -0.006911 0.023932 -0.016060 0.019300 -0.002209 0.005162 8C 1dx2y2 0.002613 -0.000399 0.002715 -0.002979 -0.007788 -0.003802 8C 1dxy 0.003259 -0.018237 0.016748 -0.009627 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0.063766 -0.225960 -0.259992 3C 1f0 -0.008536 0.015815 -0.025069 0.000685 -0.004327 -0.023376 3C 1f+1 -0.013168 0.010342 -0.003540 0.004547 0.002673 -0.004727 3C 1f-1 -0.003684 -0.008596 -0.000357 0.009478 0.003516 -0.007855 3C 1f+2 -0.005265 -0.005139 -0.009362 0.011724 0.004170 -0.013994 3C 1f-2 -0.001415 -0.006094 -0.027333 0.008209 -0.006484 -0.024079 3C 1f+3 -0.018375 0.022282 -0.001590 -0.001576 0.003461 -0.002582 3C 1f-3 0.018187 0.010368 -0.006103 -0.006655 -0.004425 0.006679 4C 1s 0.018542 0.017338 0.007192 0.001388 0.014143 -0.013946 4C 2s 0.052110 0.047955 0.019933 0.003731 0.040189 -0.040409 4C 3s -0.228044 -0.144841 -0.181436 0.012270 -0.345560 0.283718 4C 4s 0.428628 0.379006 0.157314 -0.194790 0.419699 -1.280522 4C 5s -2.090174 -2.476536 0.888431 -0.303897 0.110039 1.020254 4C 1pz -0.053405 0.067864 -0.097440 0.020381 -0.008557 0.126159 4C 1px -0.011506 0.062669 -0.003460 -0.120978 -0.014535 -0.016666 4C 1py 0.063378 0.020322 -0.142875 -0.018026 -0.001572 -0.003996 4C 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0.137016 0.400063 -0.156129 -0.173903 0.473930 5C 1f0 0.001518 -0.010842 -0.009229 0.005414 -0.004980 -0.016076 5C 1f+1 -0.009486 -0.004712 -0.000586 0.002258 -0.002951 -0.012441 5C 1f-1 -0.001149 0.000017 -0.016251 0.010157 -0.006067 -0.012139 5C 1f+2 0.001111 -0.005910 -0.008546 0.002095 -0.005053 -0.014580 5C 1f-2 0.006834 -0.007889 -0.008136 -0.007253 -0.012287 -0.007224 5C 1f+3 -0.014791 0.010531 -0.006671 -0.005340 -0.001554 -0.008838 5C 1f-3 0.000767 -0.003964 0.007830 -0.007327 0.009192 0.009696 6C 1s 0.017136 -0.007123 0.009588 0.001415 -0.010472 -0.013370 6C 2s 0.048034 -0.019211 0.026483 0.003780 -0.028722 -0.038144 6C 3s -0.191819 -0.000083 -0.171940 -0.013926 0.121746 0.215452 6C 4s 0.738043 -0.066299 0.034186 0.155166 0.168928 -0.870361 6C 5s -2.477727 1.760544 0.486105 0.023682 0.083845 1.609476 6C 1pz 0.049087 0.091070 0.068962 0.028865 -0.034266 -0.100179 6C 1px -0.043214 0.067301 0.005398 -0.028036 0.059287 -0.001301 6C 1py 0.033000 -0.032263 -0.168263 0.011979 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0.035064 -0.038534 0.015926 8C 2pz 0.052378 0.039857 0.694002 -0.093270 0.242603 -0.600718 8C 2px -0.756851 0.389334 0.220623 -0.077822 0.193844 -0.251761 8C 2py -0.072324 -0.723529 -0.525056 -0.179266 -0.036189 0.607600 8C 3pz 0.042561 0.548335 0.727811 -0.187494 -0.255458 -0.435524 8C 3px -0.828275 0.739939 0.322395 -0.335264 0.121474 0.526995 8C 3py 0.461137 -0.319681 -0.815958 0.005338 0.259176 0.380917 8C 1dz2 -0.006966 0.004823 -0.016934 -0.000822 -0.010418 -0.000012 8C 1dxz -0.020936 0.003558 -0.003761 -0.007036 0.003569 0.005410 8C 1dyz -0.006895 -0.003232 -0.013502 0.000126 0.001206 0.007392 8C 1dx2y2 -0.000794 -0.004238 -0.015360 -0.001109 -0.007108 -0.000520 8C 1dxy 0.017334 -0.018410 0.002539 -0.003256 -0.000127 -0.013149 8C 2dz2 -0.102877 -0.179361 0.108850 0.006433 0.151736 0.094390 8C 2dxz -0.260932 -0.348975 0.031315 -0.100171 0.041812 0.164469 8C 2dyz -0.550119 0.508024 0.085050 0.025157 0.146004 -0.137513 8C 2dx2y2 0.013014 -0.151983 0.380088 0.035222 0.088855 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3C 1s -0.015829 -0.034838 -0.006821 0.017774 0.000247 -0.003411 3C 2s -0.047402 -0.101084 -0.020766 0.050364 -0.000291 -0.011089 3C 3s 0.544013 0.964042 0.213247 -0.464660 0.006906 0.132891 3C 4s -1.735321 -3.467427 -0.641331 1.562901 0.453370 0.174793 3C 5s 2.723507 6.471318 0.689343 -2.770480 1.927621 3.628745 3C 1pz 0.241595 -0.162928 0.259002 0.017954 0.101966 0.276364 3C 1px 0.030692 -0.149761 0.065438 0.060629 -0.007646 -0.069845 3C 1py 0.173877 -0.105000 0.296861 -0.010826 -0.046720 0.163671 3C 2pz -1.014270 0.861849 -1.046394 -0.253348 -0.386243 -0.916303 3C 2px -0.233148 0.721810 -0.447020 -0.390108 0.139492 0.113487 3C 2py -0.673076 0.311543 -1.261311 0.134926 0.215977 -0.924429 3C 3pz 0.551503 -0.111006 0.137392 -0.022895 0.326941 1.138440 3C 3px 0.231629 -0.366505 0.175838 0.207925 0.196403 -0.203465 3C 3py 0.430533 -0.217526 0.550005 0.046207 -0.774798 -0.618968 3C 1dz2 -0.002745 0.005083 -0.002653 0.005688 -0.009637 -0.013802 3C 1dxz 0.025980 -0.009930 0.030428 0.003677 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1s -0.000488 -0.025492 -0.005781 0.008149 0.006046 -0.001774 5C 2s -0.000949 -0.078919 -0.018468 0.025093 0.019054 -0.004609 5C 3s 0.001489 0.966013 0.269055 -0.308315 -0.323258 -0.223514 5C 4s 0.264574 -3.097090 -0.981649 0.872920 1.602406 1.160790 5C 5s -1.048167 -0.857887 -0.636352 0.601684 -2.050576 2.587924 5C 1pz 0.037788 -0.083410 0.386014 -0.074991 0.307752 0.266705 5C 1px -0.039204 -0.079503 0.134691 0.004980 0.000958 -0.044506 5C 1py -0.002984 -0.140419 0.371774 -0.020086 0.229745 0.134597 5C 2pz -0.335463 -0.195419 -0.538965 -0.012324 -0.447613 -0.300806 5C 2px -0.077536 -0.261345 -0.610663 0.569946 0.119564 0.343745 5C 2py 0.245442 0.706141 -0.475418 0.132838 -0.371843 -0.377424 5C 3pz -0.048394 0.511406 0.045698 -0.233540 1.579033 3.113480 5C 3px 0.367718 0.412432 -1.067911 -0.096978 1.132072 2.581007 5C 3py -0.741692 -0.941668 0.823911 0.027792 -0.859679 -3.896147 5C 1dz2 0.011464 0.000380 0.015175 -0.001458 -0.007982 0.007478 5C 1dxz 0.002307 0.008307 0.003471 -0.013243 -0.004786 0.004013 5C 1dyz 0.000988 0.004244 -0.000696 0.000088 0.006105 -0.009983 5C 1dx2y2 0.018821 -0.021946 -0.001596 -0.000110 0.012939 0.010908 5C 1dxy 0.006718 -0.006869 0.002536 -0.010812 0.004368 -0.009130 5C 2dz2 0.292692 0.205723 -0.020949 -0.198610 0.071407 -0.171824 5C 2dxz 0.130578 0.082666 0.120946 0.024768 -0.105766 -0.604226 5C 2dyz -0.145891 -0.038615 0.132056 0.071425 -0.041917 -0.335314 5C 2dx2y2 -0.401184 -0.426977 -0.121994 0.244396 -0.157735 0.385345 5C 2dxy -0.029993 0.078860 -0.160148 -0.357105 0.119775 0.342725 5C 1f0 0.013766 0.033338 0.005794 0.002677 0.011117 0.004412 5C 1f+1 -0.005361 0.035648 0.021903 -0.022113 -0.008008 -0.020146 5C 1f-1 0.009693 0.015571 -0.011226 -0.005987 0.002820 0.002123 5C 1f+2 0.017987 0.006860 0.003241 -0.008068 0.008672 0.006432 5C 1f-2 0.010818 -0.016839 -0.004161 -0.003784 0.019850 0.014606 5C 1f+3 -0.005119 0.030688 0.016742 -0.015573 -0.023660 -0.029269 5C 1f-3 -0.008287 -0.040451 -0.003705 0.014351 0.016345 0.018452 6C 1s -0.009155 -0.029770 -0.001153 0.006427 -0.000753 -0.003590 6C 2s -0.029327 -0.092229 -0.002983 0.020108 -0.002762 -0.010271 6C 3s 0.462830 1.136189 0.035916 -0.271293 0.094578 -0.163255 6C 4s -1.870221 -3.602541 0.042025 0.757396 -0.824696 1.096417 6C 5s -0.652133 -0.846881 -0.355969 0.785008 2.634759 2.339569 6C 1pz -0.084173 0.096227 0.293849 0.308661 0.268616 -0.261339 6C 1px -0.046551 0.085606 0.097030 0.068824 0.023340 0.081499 6C 1py -0.111384 0.162991 0.300878 0.249840 0.201920 -0.113678 6C 2pz 0.052457 0.208059 -0.427587 -0.363812 -0.503420 0.236637 6C 2px 0.237652 0.289003 -0.014506 -0.756168 0.047425 -0.498499 6C 2py 0.174828 -0.774497 -0.414312 -0.376543 -0.178235 0.460105 6C 3pz 0.539731 -0.253410 0.106730 0.378988 1.368344 -2.909980 6C 3px 0.935128 -0.321463 -0.625387 -0.286671 0.849160 -2.770072 6C 3py -2.002543 0.957048 0.492400 0.005875 -0.631779 3.697311 6C 1dz2 0.002285 0.005182 -0.011381 -0.010458 0.007824 0.008075 6C 1dxz 0.005569 0.010284 0.004843 -0.010500 0.004307 0.005895 6C 1dyz 0.000668 0.005845 0.002338 -0.000303 -0.008364 -0.007775 6C 1dx2y2 -0.018450 -0.020947 0.000189 -0.004557 -0.007723 0.014752 6C 1dxy -0.003892 -0.006912 0.006583 -0.010657 -0.005091 -0.008697 6C 2dz2 -0.033713 0.265947 0.176443 -0.169428 -0.085109 -0.090495 6C 2dxz 0.077700 0.088286 0.014635 -0.043568 -0.052012 -0.708819 6C 2dyz 0.225102 -0.015856 -0.117212 0.018046 -0.039349 -0.322435 6C 2dx2y2 0.024175 -0.476455 -0.154825 0.332381 0.218770 0.366246 6C 2dxy -0.009004 0.092791 0.263268 -0.172499 0.026346 0.501809 6C 1f0 -0.002489 -0.036360 0.004382 0.002294 0.018510 -0.004322 6C 1f+1 -0.026706 -0.040003 -0.001150 0.024552 0.001122 0.021036 6C 1f-1 0.002678 -0.015954 -0.013328 -0.003419 0.005265 -0.003589 6C 1f+2 0.012916 -0.008141 -0.004152 0.011315 0.008321 -0.005590 6C 1f-2 0.020391 0.021519 -0.005014 0.004402 0.013308 -0.011755 6C 1f+3 -0.027706 -0.037662 -0.000653 0.016221 -0.015596 0.027901 6C 1f-3 0.015499 0.048281 0.011226 -0.009509 0.004986 -0.015034 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3.164077 1.829087 2C 1pz -0.049228 0.042749 0.114206 -0.008857 -0.104802 -0.081732 2C 1px 0.004941 -0.037319 0.135900 0.067333 0.106489 0.026898 2C 1py 0.010229 -0.138009 -0.247759 -0.004796 0.034220 0.147303 2C 2pz 0.516409 -0.119144 -0.781958 -0.417121 0.383544 0.680265 2C 2px -0.016752 0.302236 -0.500612 -0.383663 -0.561257 -0.334299 2C 2py -0.002146 1.063436 1.164621 -0.406735 -0.342508 -1.068788 2C 3pz -0.387417 0.058801 -0.060492 -0.306734 -0.074947 0.155538 2C 3px 0.118208 -0.346719 0.054288 0.746992 0.355861 0.275830 2C 3py -0.495445 -0.357072 -0.454103 0.208244 0.092803 0.591964 2C 1dz2 0.006071 0.004032 -0.001301 -0.001475 0.021397 -0.000369 2C 1dxz 0.001993 0.016726 0.002439 -0.007451 -0.003827 -0.009724 2C 1dyz -0.004284 0.025958 0.025482 -0.009141 0.004223 -0.015716 2C 1dx2y2 0.000949 0.010512 0.039008 0.009725 -0.021215 -0.037011 2C 1dxy 0.002070 0.003717 -0.017988 -0.006183 -0.023808 -0.008605 2C 2dz2 0.123029 0.354241 0.097609 -0.269051 -0.329842 -0.391848 2C 2dxz 0.119776 -0.208243 0.069964 0.114327 0.543010 0.400102 2C 2dyz 0.104004 0.316882 0.134630 -0.219214 -0.088881 -0.250832 2C 2dx2y2 -0.156293 0.265138 0.516857 0.048859 -0.177745 -0.468607 2C 2dxy 0.069403 -0.151405 -0.159951 0.067445 0.176649 0.202882 2C 1f0 -0.011404 0.015560 0.033507 0.002759 -0.013648 -0.027008 2C 1f+1 -0.001744 -0.010620 0.016817 0.016302 -0.003275 -0.008065 2C 1f-1 0.016944 -0.003362 -0.003829 -0.010664 0.006826 0.011763 2C 1f+2 -0.021132 0.032600 -0.008007 -0.021798 0.023893 0.001681 2C 1f-2 0.008691 -0.016345 -0.006299 0.002686 0.010698 0.016939 2C 1f+3 0.000071 0.001933 0.019242 0.002002 0.007996 -0.001374 2C 1f-3 -0.000106 0.037102 0.002837 -0.023986 0.005652 -0.013438 3C 1s 0.025866 0.022907 -0.024160 -0.016565 -0.003134 0.022783 3C 2s 0.074781 0.066194 -0.071022 -0.047244 -0.008928 0.062588 3C 3s -0.862204 -0.626278 0.725034 0.422841 -0.024391 -0.653971 3C 4s 3.727373 2.287883 -2.460424 -1.106290 -0.030487 2.217424 3C 5s -5.613517 -4.385426 4.146248 1.668518 2.046450 0.149458 3C 1pz 0.091327 0.145160 0.139932 0.091163 -0.038875 -0.073621 3C 1px -0.000379 0.051961 -0.015385 -0.110934 0.110985 0.197722 3C 1py 0.038551 0.145534 0.140996 0.027837 0.021062 -0.132608 3C 2pz -0.274672 -0.765401 -0.415838 0.030739 0.347782 0.074139 3C 2px 0.134309 -0.350324 0.069714 0.554491 -0.723903 -1.245433 3C 2py -0.338114 -0.450717 -0.756970 -0.504766 -0.427060 0.744297 3C 3pz 0.114529 0.170901 0.161855 0.201692 0.132150 0.134575 3C 3px -0.084228 0.067650 -0.091181 -0.428597 0.245908 1.035564 3C 3py 0.092693 0.235740 0.245428 0.037883 -0.227922 -0.651024 3C 1dz2 -0.009794 -0.000807 0.004725 -0.010291 0.006912 0.004782 3C 1dxz 0.010977 0.014151 0.022075 0.010295 0.004817 -0.010645 3C 1dyz 0.003007 -0.006139 -0.012807 -0.002030 0.004617 0.029866 3C 1dx2y2 0.012975 0.013870 0.006844 0.011051 -0.019885 -0.011569 3C 1dxy 0.004265 0.021724 0.015203 -0.007190 0.005236 0.007257 3C 2dz2 0.058973 -0.022842 0.019270 0.112109 -0.083275 -0.167473 3C 2dxz 0.030709 0.237864 0.208834 -0.032770 0.464496 0.126672 3C 2dyz -0.280923 0.038610 -0.087725 -0.359708 0.390435 0.736126 3C 2dx2y2 -0.026411 0.145186 0.042230 -0.173067 0.101112 0.243901 3C 2dxy 0.218996 0.191980 0.123380 0.147327 -0.397033 -0.300127 3C 1f0 -0.000797 0.020896 0.018466 0.001169 -0.017524 -0.014876 3C 1f+1 0.002034 -0.000243 0.010935 0.003006 -0.002239 -0.015372 3C 1f-1 -0.007431 -0.000304 -0.010428 -0.010993 -0.002917 0.014093 3C 1f+2 -0.031843 -0.018444 0.008388 0.005015 -0.005354 -0.019692 3C 1f-2 -0.051026 -0.026099 0.037475 0.030406 -0.014102 -0.061378 3C 1f+3 0.016726 0.004015 0.017691 0.010953 0.003067 -0.017936 3C 1f-3 0.002351 0.017829 0.019857 -0.001169 0.025401 0.010321 4C 1s -0.004433 -0.015149 -0.002388 0.024293 -0.012083 -0.007543 4C 2s -0.013285 -0.048753 -0.008649 0.075061 -0.036495 -0.020809 4C 3s 0.164306 0.765309 0.142710 -0.858492 0.517277 0.096476 4C 4s -0.684021 -2.614383 -0.516688 2.501322 -1.779311 0.124699 4C 5s 1.296130 -2.547417 0.766222 0.878642 -1.581951 -0.509521 4C 1pz -0.216769 0.136988 0.161246 -0.105635 -0.089385 -0.128225 4C 1px -0.137532 -0.052170 0.158588 0.060532 0.206297 0.078803 4C 1py 0.403323 -0.182055 -0.359925 0.003655 0.104896 0.257988 4C 2pz 0.761917 -0.553442 -0.092457 0.353866 -0.136615 0.271616 4C 2px 0.304458 -0.179965 -0.924689 -0.271148 -0.898820 -0.529334 4C 2py -0.255449 -0.022581 0.358217 -0.007317 -0.566030 -0.441857 4C 3pz -2.222685 -1.058249 -0.610816 0.468552 0.352964 2.259911 4C 3px -0.703148 0.549910 -0.050399 -1.324010 -1.272902 -1.790983 4C 3py -0.451670 -0.697372 -1.059606 -0.244680 -0.273515 0.465460 4C 1dz2 0.004727 0.004115 0.013278 0.002913 0.002504 0.000609 4C 1dxz 0.002545 0.010441 0.007040 -0.008650 -0.002694 -0.007208 4C 1dyz 0.000512 -0.009902 -0.001369 0.006241 0.002438 -0.000618 4C 1dx2y2 0.000190 -0.005998 0.004362 0.008335 -0.006947 0.003310 4C 1dxy -0.001140 -0.007225 -0.003976 0.001697 -0.014765 -0.004354 4C 2dz2 -0.213183 0.476357 0.127548 -0.064739 -0.130602 -0.309653 4C 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-0.098742 0.163742 -0.910325 5C 1pz 0.001001 0.078508 0.179176 0.094604 0.076497 -0.165938 5C 1px -0.061609 0.049181 0.019370 -0.128547 0.208260 0.171642 5C 1py 0.021781 0.090068 0.108964 -0.042545 0.072549 -0.062590 5C 2pz 0.360324 0.131261 -0.590336 -0.045897 -0.174394 0.212775 5C 2px 0.475415 0.005615 0.122695 0.369165 -0.287892 -0.752402 5C 2py -0.557587 -0.370494 0.266999 -0.178221 -0.060757 0.206290 5C 3pz -0.821169 0.181871 0.232264 -0.210565 1.105347 2.179298 5C 3px -0.134270 -0.112997 0.636298 0.583834 -0.048113 -1.205663 5C 3py 1.061360 -0.060385 -0.138649 0.127366 -1.081043 -2.341000 5C 1dz2 0.006603 0.000131 0.006196 0.003896 0.005533 0.001217 5C 1dxz 0.005995 -0.002304 -0.000636 0.002687 0.001786 -0.007699 5C 1dyz 0.000325 -0.007214 0.006125 0.003163 -0.001424 -0.003706 5C 1dx2y2 0.004763 0.000007 -0.006879 0.008889 -0.006207 0.008114 5C 1dxy -0.005666 -0.006308 -0.003077 -0.003104 0.004797 0.013073 5C 2dz2 0.033973 -0.264190 0.089567 0.121637 -0.280474 -0.179691 5C 2dxz -0.381184 -0.183255 0.117885 -0.404796 0.180029 0.329332 5C 2dyz 0.122971 -0.079607 0.104232 -0.059704 0.256513 0.027281 5C 2dx2y2 0.268734 0.330237 -0.269926 -0.048933 0.465829 0.283507 5C 2dxy 0.388007 -0.019146 -0.191357 0.456844 -0.426239 -0.507893 5C 1f0 -0.014465 -0.014862 0.031697 0.009325 0.005443 -0.013032 5C 1f+1 -0.001463 -0.012246 0.015116 -0.004573 0.018065 0.000735 5C 1f-1 -0.008701 -0.015180 0.003779 0.008198 0.000715 -0.001819 5C 1f+2 -0.014691 -0.007189 -0.000536 0.008271 -0.002505 0.009316 5C 1f-2 -0.020119 0.006297 -0.017963 0.000331 -0.012178 0.019023 5C 1f+3 0.012498 -0.004252 0.005069 -0.002059 0.008216 0.003203 5C 1f-3 -0.003665 0.020309 -0.016962 -0.000421 -0.020874 0.002753 6C 1s -0.004876 0.004062 -0.018456 0.006729 -0.012106 -0.000211 6C 2s -0.013807 0.012832 -0.057659 0.019861 -0.036191 -0.002925 6C 3s 0.075369 -0.278585 0.732714 -0.147700 0.399509 0.140643 6C 4s -0.176724 1.084410 -2.479613 0.267909 -1.145713 -1.128089 6C 5s -0.618403 3.061665 -0.898590 -0.134220 0.872299 0.695654 6C 1pz -0.075417 -0.091515 -0.180175 0.033419 0.006593 -0.154006 6C 1px -0.089422 -0.019739 -0.011815 -0.039045 -0.214953 0.168023 6C 1py -0.015739 -0.088110 -0.073976 -0.025881 -0.071076 -0.057195 6C 2pz 0.515581 -0.112547 0.514897 0.177357 0.092738 0.215444 6C 2px 0.463232 -0.082793 -0.128223 0.063767 0.305070 -0.809291 6C 2py -0.540245 0.381272 -0.165878 -0.367633 -0.050473 0.196967 6C 3pz -1.945357 -0.222383 0.043393 -0.457193 -0.887443 2.312666 6C 3px -0.827040 -0.107048 -0.468353 -0.266673 0.304517 -1.185664 6C 3py 2.453914 0.061388 -0.171691 0.646678 0.888708 -2.489689 6C 1dz2 -0.002445 -0.002022 0.010743 -0.002612 0.004817 -0.001150 6C 1dxz -0.002759 -0.002391 0.002986 -0.004885 0.000893 0.006985 6C 1dyz -0.002357 -0.006964 0.006282 0.000949 -0.003946 0.003474 6C 1dx2y2 -0.005746 0.001926 -0.006875 -0.009372 -0.008971 -0.007185 6C 1dxy 0.003879 -0.006855 -0.002714 -0.002981 0.002037 -0.012030 6C 2dz2 -0.111026 -0.233709 0.095401 -0.030987 -0.298905 0.184231 6C 2dxz 0.291295 -0.212218 -0.014215 0.241772 0.291142 -0.285896 6C 2dyz -0.134742 -0.117300 0.155738 -0.017866 0.216894 -0.027515 6C 2dx2y2 -0.112591 0.293266 -0.171590 -0.140157 0.439854 -0.285953 6C 2dxy -0.392676 0.036039 -0.046996 -0.305318 -0.555261 0.458021 6C 1f0 -0.021853 0.014143 -0.032114 -0.008632 0.001390 -0.013465 6C 1f+1 -0.005907 0.014770 -0.019250 -0.001031 -0.016184 0.004103 6C 1f-1 -0.011573 0.013355 -0.006554 0.003799 0.005251 -0.003024 6C 1f+2 -0.017199 0.006200 -0.000002 0.004623 0.008662 0.009735 6C 1f-2 -0.017617 -0.009176 0.022585 0.001971 0.015377 0.018694 6C 1f+3 0.012332 0.008872 -0.013106 0.002072 -0.009599 0.007132 6C 1f-3 0.002642 -0.023802 0.025109 -0.001903 0.018010 0.001778 7C 1s 0.000550 -0.016412 0.010467 -0.009849 -0.023044 0.007107 7C 2s 0.001156 -0.052385 0.031279 -0.032066 -0.070574 0.019832 7C 3s 0.074290 0.803302 -0.322247 0.411472 0.905248 -0.112982 7C 4s -0.262920 -2.679126 0.907839 -1.274024 -2.908401 -0.021935 7C 5s -2.184437 -3.090169 1.476202 -0.251334 -1.490364 0.306268 7C 1pz -0.146537 -0.142167 -0.086587 -0.188668 0.048614 -0.116603 7C 1px -0.174407 0.029454 -0.162212 0.125383 -0.178641 0.062264 7C 1py 0.326158 0.172026 0.313837 0.235962 -0.088245 0.224532 7C 2pz 0.850775 0.683315 -0.219474 0.288802 0.112135 0.245689 7C 2px 0.548821 0.264937 0.895817 -0.239101 0.801087 -0.429299 7C 2py 0.053427 0.134003 -0.397152 -0.427794 0.436989 -0.362657 7C 3pz -0.886109 0.538022 0.378975 1.779076 0.455098 1.864961 7C 3px 0.049824 -0.590754 0.648327 -1.555524 0.939321 -1.716089 7C 3py 0.566057 0.426209 0.982649 0.775073 0.610732 0.219535 7C 1dz2 -0.005256 0.002515 0.012912 0.000953 0.004674 -0.001591 7C 1dxz -0.003383 0.008657 0.002693 0.013656 0.002137 0.006221 7C 1dyz 0.000509 -0.010804 0.000620 -0.007204 -0.000367 0.000905 7C 1dx2y2 -0.006868 -0.006432 0.010848 0.000739 -0.010479 -0.002787 7C 1dxy -0.004290 -0.008528 -0.001721 0.003276 -0.014679 0.002755 7C 2dz2 0.210273 0.507224 0.041263 0.334391 -0.180962 0.286393 7C 2dxz 0.405855 -0.089964 -0.084313 -0.577141 0.542754 -0.314990 7C 2dyz 0.282215 -0.069003 0.063474 -0.158029 -0.047528 -0.001531 7C 2dx2y2 -0.542024 -0.643563 0.023440 -0.128192 -0.224812 -0.204668 7C 2dxy -0.112783 -0.657941 -0.048064 -0.600911 0.127113 -0.401652 7C 1f0 -0.011610 -0.017052 0.005949 -0.004617 -0.012282 -0.008834 7C 1f+1 -0.018931 -0.048874 0.006298 -0.014562 -0.043279 0.001168 7C 1f-1 0.019411 0.023165 -0.023534 0.013018 -0.008711 0.003107 7C 1f+2 -0.006084 0.026247 -0.025422 0.010150 0.018169 0.006437 7C 1f-2 0.014218 0.011307 -0.003590 -0.000980 0.015530 -0.005308 7C 1f+3 -0.004854 0.009471 -0.020084 0.001393 0.006868 0.004927 7C 1f-3 -0.009486 -0.037271 -0.004069 -0.007563 -0.046497 0.013106 8C 1s -0.031872 0.021185 -0.028815 0.001713 0.012999 -0.023871 8C 2s -0.092727 0.061430 -0.083930 0.003470 0.036390 -0.065333 8C 3s 1.010612 -0.566060 0.789217 0.045068 -0.431609 0.692152 8C 4s -4.067480 2.091142 -2.602581 -0.315706 1.380196 -2.469819 8C 5s 7.945633 -4.165920 4.339299 0.965168 -0.651870 -0.088289 8C 1pz 0.031556 -0.129530 -0.133356 -0.013446 0.030639 -0.049723 8C 1px 0.009063 -0.024222 0.031644 -0.037927 -0.156737 0.193669 8C 1py -0.005679 -0.117924 -0.143526 -0.024276 -0.029564 -0.124042 8C 2pz -0.166918 0.707233 0.169122 0.312122 -0.030216 -0.006031 8C 2px 0.185167 0.168174 -0.115207 0.176462 0.946836 -1.220893 8C 2py 0.013849 0.311049 1.002920 -0.179825 0.177003 0.691621 8C 3pz -0.234451 -0.150104 -0.148138 -0.047849 -0.067622 0.197017 8C 3px -0.064283 0.015759 0.237579 -0.187252 -0.412936 1.027887 8C 3py 0.312058 -0.144955 -0.305255 0.003362 0.116382 -0.661205 8C 1dz2 0.008094 -0.002561 0.001936 0.009316 0.009320 -0.004149 8C 1dxz -0.001322 0.009728 0.024755 0.001773 0.005209 0.009018 8C 1dyz -0.004638 -0.006613 -0.012250 -0.004319 0.004436 -0.029005 8C 1dx2y2 -0.012080 0.013793 0.004128 0.004182 -0.015110 0.008638 8C 1dxy -0.001379 0.018698 0.008652 0.009963 0.013024 -0.009303 8C 2dz2 -0.034724 -0.011423 0.044720 -0.054062 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0.012377 3C 1f+1 -0.000037 -0.009006 0.001615 -0.001015 0.003852 -0.005394 3C 1f-1 -0.004867 0.001165 0.003849 -0.002172 -0.004667 0.002566 3C 1f+2 -0.009505 0.015912 0.026930 -0.008772 -0.061139 -0.004560 3C 1f-2 -0.022001 0.018148 0.038034 -0.008985 -0.110896 0.004755 3C 1f+3 0.006047 -0.007270 -0.012784 0.001194 -0.001839 0.026188 3C 1f-3 0.025186 0.015009 -0.013393 0.012912 -0.005957 -0.002660 4C 1s 0.011784 0.012779 -0.001781 -0.000044 -0.010877 -0.008937 4C 2s 0.035134 0.038147 -0.003890 -0.001365 -0.034682 -0.027451 4C 3s -0.366955 -0.301490 -0.200113 0.131340 0.512793 0.329541 4C 4s 0.980521 0.707780 0.791223 -0.862577 -1.337707 -0.730066 4C 5s 2.157457 0.142713 -0.911853 -0.363660 2.099763 0.235294 4C 1pz 0.030191 -0.036281 0.000069 0.037978 0.087173 0.152010 4C 1px -0.182075 -0.147161 0.036925 -0.040832 -0.008414 0.179735 4C 1py -0.116728 -0.059176 0.137104 -0.132058 -0.165513 -0.219934 4C 2pz 0.077540 0.144945 1.001984 -0.060745 -0.745754 -0.437966 4C 2px 0.398371 0.455241 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0.000388 -0.001396 0Cr 3s 0.012502 -0.022046 -0.003069 0.001372 0.001530 -0.011716 0Cr 4s -0.001956 -0.069905 -0.056689 0.098281 -0.001907 0.025399 0Cr 5s 0.102167 0.619605 0.516874 -0.614350 -0.006695 -0.091609 0Cr 6s -0.218681 0.127155 -0.064412 0.217230 -0.125539 -0.066406 0Cr 1pz -0.002176 0.009159 -0.006593 -0.018001 -0.005563 0.011715 0Cr 1px -0.005852 0.004364 0.003957 0.011357 0.002258 0.007747 0Cr 1py 0.008051 -0.001096 -0.016766 -0.001948 -0.009463 -0.016964 0Cr 2pz 0.010177 -0.039918 0.027806 0.079332 0.021264 -0.049626 0Cr 2px 0.022679 -0.017463 -0.014729 -0.045302 -0.007771 -0.032239 0Cr 2py -0.029108 0.009338 0.070074 0.007050 0.035783 0.074113 0Cr 3pz -0.043534 0.111457 -0.068638 -0.244940 -0.025236 0.119984 0Cr 3px -0.024840 0.030215 0.008722 0.073343 -0.002947 0.072813 0Cr 3py -0.010139 -0.082639 -0.160149 -0.001190 -0.016871 -0.212657 0Cr 1dz2 0.008095 -0.009104 0.025870 -0.016382 0.025455 -0.006161 0Cr 1dxz 0.016041 -0.005673 -0.006290 -0.008696 0.001523 -0.021150 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0.420241 5C 4s 0.417736 -0.952845 -0.069083 0.096015 -0.105112 -1.640919 5C 5s 0.079118 2.224930 0.067453 -0.900189 -0.698782 -0.060917 5C 1pz -0.309301 -0.155657 -0.180519 -0.176344 -0.202720 -0.010830 5C 1px -0.050312 -0.043240 0.010862 0.001141 0.009046 -0.042714 5C 1py -0.232102 -0.014286 -0.153154 -0.166109 -0.168254 0.000826 5C 2pz 0.294541 -0.145492 0.569542 0.482045 0.535117 0.210625 5C 2px 0.478912 0.284722 -0.380760 -0.355827 -0.599940 0.153000 5C 2py 0.709770 0.506436 0.169063 0.254596 0.345532 -0.173675 5C 3pz -0.253510 -0.759630 -0.170469 0.007455 -0.773249 0.191092 5C 3px -0.039880 -1.898948 0.292683 0.743886 -0.584824 -0.213729 5C 3py -0.445925 1.046549 -0.195493 -0.417793 0.630252 -0.153037 5C 1dz2 -0.006899 -0.002731 -0.005690 -0.002243 -0.007334 0.002708 5C 1dxz -0.013475 0.001922 -0.010591 0.002620 -0.012859 0.002424 5C 1dyz 0.003203 0.011393 -0.002091 -0.009378 0.001635 0.008069 5C 1dx2y2 -0.003539 -0.003814 -0.014966 -0.009018 -0.013893 -0.005479 5C 1dxy -0.011908 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-0.002285 33O 1f-1 0.000056 -0.002382 0.003836 0.002890 -0.000602 -0.001375 33O 1f+2 -0.003441 0.007973 -0.001014 0.003965 -0.002076 -0.001268 33O 1f-2 0.004083 -0.000987 0.005250 -0.000937 0.000791 0.002191 33O 1f+3 -0.002228 0.001636 0.001230 0.004746 -0.001577 -0.004362 33O 1f-3 0.003402 0.001000 0.001785 -0.001818 0.000896 0.002674 34O 1s 0.000254 0.000567 0.000132 -0.001805 0.001202 0.001576 34O 2s -0.000059 0.003726 -0.000953 -0.006171 0.004192 0.004755 34O 3s 0.024875 -0.047754 0.030191 0.044754 -0.039150 -0.014435 34O 4s -0.157781 0.214844 -0.131347 -0.128723 0.108673 -0.068342 34O 5s -0.889521 0.477027 -0.682317 -0.514599 1.682577 0.302287 34O 1pz 0.021397 -0.019979 0.023913 0.018422 -0.000926 0.032953 34O 1px -0.022212 0.016427 -0.002667 -0.002839 0.029046 0.019673 34O 1py -0.022561 0.021026 0.008838 0.014029 0.004590 -0.042441 34O 2pz 0.018140 -0.083358 0.033673 0.012582 0.003518 0.036590 34O 2px -0.220910 0.177811 -0.140525 -0.168232 0.266471 0.007589 34O 2py 0.037929 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0.044902 35O 2py 0.045637 0.027667 0.103250 -0.072933 -0.075013 0.062936 35O 3pz -0.083780 0.570325 -0.710309 0.775572 0.256727 -0.035631 35O 3px 0.162735 0.318273 0.039287 0.478002 -0.186449 0.024519 35O 3py -0.048229 0.298762 -0.539928 0.362288 -0.005297 -0.228132 35O 1dz2 0.002246 -0.000149 0.003142 -0.002256 -0.003795 -0.001717 35O 1dxz 0.000771 -0.003572 0.004673 -0.001888 -0.003936 -0.002873 35O 1dyz 0.002579 0.000132 0.003564 -0.002229 -0.003484 -0.001415 35O 1dx2y2 -0.003910 0.000083 -0.004158 0.000604 0.001623 -0.000519 35O 1dxy 0.001310 0.000379 -0.001339 0.000617 0.002554 -0.000929 35O 2dz2 0.013891 -0.075836 0.060755 -0.120949 -0.124536 -0.057184 35O 2dxz -0.001750 0.051368 0.009749 0.096854 -0.036227 0.001449 35O 2dyz 0.015922 -0.045833 -0.028475 -0.048054 0.045050 -0.027061 35O 2dx2y2 -0.031230 -0.020590 0.039260 0.085004 -0.067513 -0.007583 35O 2dxy 0.071516 -0.021662 0.009630 -0.168805 -0.008040 0.053567 35O 1f0 -0.003812 -0.001671 -0.001965 0.000238 -0.000255 -0.001188 35O 1f+1 -0.001415 -0.002777 -0.000605 -0.001562 -0.000231 -0.001383 35O 1f-1 -0.000127 0.002065 -0.002394 0.001073 0.002082 0.003253 35O 1f+2 0.002102 0.000450 -0.001120 -0.003589 0.000141 0.000018 35O 1f-2 0.002084 -0.000039 0.002645 0.000702 0.000263 0.001901 35O 1f+3 -0.005498 -0.001575 -0.002917 0.002313 -0.000483 -0.003880 35O 1f-3 -0.001107 0.001822 -0.002236 0.003463 0.001269 0.001695 324 325 326 327 328 329 1.65924 1.67546 1.69009 1.69422 1.71758 1.72651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.003212 -0.000177 -0.000196 0.000067 0.000518 -0.004377 0Cr 2s -0.000306 -0.003405 -0.000186 0.000627 -0.018746 0.006465 0Cr 3s 0.045598 -0.008460 -0.003122 0.001998 -0.024788 -0.051645 0Cr 4s -0.056861 0.046672 0.005746 -0.014030 0.281276 -0.005341 0Cr 5s 0.278409 -0.320905 -0.031556 0.322256 -1.552068 -0.380747 0Cr 6s -0.067506 0.147995 -0.013900 -0.048810 0.047309 0.712715 0Cr 1pz 0.006809 -0.000697 -0.005319 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0.032057 -0.037272 0.299058 0.038250 -0.016450 1Cr 2dx2y2 -0.025920 0.006080 -0.014698 0.033641 -0.003361 -0.005155 1Cr 2dxy 0.019566 0.009820 -0.044334 0.130288 -0.004588 0.021335 1Cr 3dz2 -0.048403 0.007222 0.192977 -1.100244 0.751314 -0.171266 1Cr 3dxz 0.368752 -0.095235 -0.371128 0.280760 0.739269 -0.336713 1Cr 3dyz 0.308581 -0.382061 0.569573 -3.016289 0.098062 -0.076890 1Cr 3dx2y2 0.015559 0.010213 0.428913 -0.477414 -1.133534 0.473443 1Cr 3dxy 0.072530 -0.231437 -0.574614 -1.179870 -0.545158 0.326603 1Cr 4pz 1.224770 -0.372876 -0.976424 -0.266043 1.090405 0.253975 1Cr 4px 0.024614 -0.125177 0.226575 -0.517313 -1.125145 -1.397936 1Cr 4py 0.266162 -0.091503 -2.738655 0.126288 0.131002 0.003780 1Cr 4dz2 -0.211689 0.105670 0.116690 -0.104222 0.127502 -0.250620 1Cr 4dxz 0.487810 -0.045555 -0.024583 -0.029381 0.552078 0.004450 1Cr 4dyz -0.093382 -0.093922 0.148477 -0.204938 0.062479 -0.123278 1Cr 4dx2y2 -0.024097 0.066769 -0.051874 -0.008208 -0.240868 0.383702 1Cr 4dxy -0.217069 -0.047484 -0.289035 -0.020611 -0.270331 0.200657 1Cr 1f0 -0.004151 -0.000023 0.019431 -0.014511 -0.018876 0.013082 1Cr 1f+1 0.000142 0.005754 -0.005573 0.034766 -0.021844 -0.044093 1Cr 1f-1 -0.006709 0.002631 0.030026 -0.030421 0.002111 -0.008540 1Cr 1f+2 0.011986 0.001110 0.006074 -0.023193 0.014993 -0.023589 1Cr 1f-2 -0.000028 0.008260 0.003133 0.049237 0.003982 -0.012535 1Cr 1f+3 0.004116 0.007842 -0.003862 0.008863 0.013458 -0.046870 1Cr 1f-3 0.000674 -0.001552 -0.000753 -0.046388 -0.007104 -0.036112 2C 1s -0.001897 -0.006981 0.005122 0.001640 0.000616 0.000408 2C 2s -0.011298 -0.021235 0.017260 0.005613 0.005987 0.003907 2C 3s 0.123164 0.270049 -0.160811 -0.090452 -0.017057 -0.007037 2C 4s 0.084874 -0.515620 0.241983 0.485875 -0.537830 -0.367203 2C 5s 0.002124 2.829831 -1.066013 1.087470 0.502392 1.310220 2C 1pz 0.046844 -0.243719 0.039750 -0.103887 -0.062579 -0.117346 2C 1px 0.032181 -0.015456 -0.097424 0.164671 -0.089320 0.022378 2C 1py 0.048074 0.315207 -0.031234 0.064503 0.005226 0.007329 2C 2pz -0.219801 1.758197 -0.541891 0.598484 0.253836 0.629890 2C 2px -0.072170 -0.361982 0.496241 -1.053092 0.307777 -0.253367 2C 2py -0.197022 -2.100149 0.255601 -0.644859 -0.024780 -0.306045 2C 3pz 0.108383 -0.104746 -0.060451 -0.101693 -0.013705 -0.020733 2C 3px -0.173006 0.022111 -0.180018 0.572832 -0.176775 0.093013 2C 3py 0.041870 0.902280 -0.043357 0.364524 0.108923 0.168185 2C 1dz2 -0.010556 -0.038330 0.018992 -0.007838 -0.004381 0.002970 2C 1dxz 0.002201 0.007552 -0.027342 0.033880 0.003856 0.010773 2C 1dyz -0.010290 -0.027180 0.012336 -0.016092 0.016083 0.007979 2C 1dx2y2 -0.000381 -0.126097 0.028828 -0.031774 -0.004095 -0.039192 2C 1dxy -0.003875 0.026322 -0.014876 -0.007381 0.016237 0.003127 2C 2dz2 -0.054248 0.010901 -0.039110 -0.196798 0.153959 0.046181 2C 2dxz -0.004359 0.198640 -0.203058 0.228865 -0.168891 0.115524 2C 2dyz -0.098620 -0.394616 0.036564 -0.145174 0.017638 -0.042955 2C 2dx2y2 0.061892 -0.603163 0.080060 -0.219790 -0.036146 -0.121173 2C 2dxy -0.007240 0.103463 0.018597 0.006011 -0.055810 -0.002179 2C 1f0 -0.004146 -0.065028 0.027016 0.000875 -0.002796 -0.020392 2C 1f+1 0.007075 -0.047072 0.007911 -0.005058 -0.015895 -0.024735 2C 1f-1 0.004298 0.000123 0.000703 0.007588 -0.019694 -0.001043 2C 1f+2 -0.015084 0.019922 -0.001601 0.008490 0.011295 0.012232 2C 1f-2 0.011825 0.007571 -0.018167 0.005531 -0.016398 0.002678 2C 1f+3 0.007761 -0.027306 0.004790 0.012221 -0.017541 -0.012214 2C 1f-3 -0.003436 -0.013366 -0.000932 -0.015620 0.006156 0.003640 3C 1s -0.012253 -0.003083 -0.007256 -0.001575 0.003312 0.000485 3C 2s -0.031980 -0.007665 -0.018081 -0.006765 0.013485 0.006597 3C 3s 0.190078 0.069476 0.086830 0.177834 -0.136808 -0.087583 3C 4s -1.700140 -0.392287 -0.924636 -0.314703 0.204601 -0.539593 3C 5s 4.474796 0.091731 3.322088 -2.093421 -0.835859 2.523133 3C 1pz -0.083999 0.092600 -0.083733 0.087510 -0.093098 -0.103690 3C 1px 0.267627 0.027095 0.129394 -0.126911 -0.072930 0.024848 3C 1py 0.181091 0.120672 0.033689 -0.039573 -0.038362 0.063597 3C 2pz 0.896500 -0.286742 0.832019 -0.376600 0.497763 0.594090 3C 2px -1.987149 -0.241722 -0.860171 0.670066 0.337592 -0.374671 3C 2py -1.544587 -0.557164 -0.464754 0.301015 0.121870 -0.352039 3C 3pz 0.095101 0.049934 0.245504 0.002972 -0.254615 0.010559 3C 3px 0.634898 0.177235 0.324476 -0.523781 -0.124977 0.255003 3C 3py 0.011620 0.413228 -0.182330 0.199161 -0.113491 -0.183287 3C 1dz2 0.010344 0.014445 0.001378 -0.006729 -0.021554 0.005392 3C 1dxz 0.075883 0.029449 0.015364 -0.008183 -0.015596 0.005077 3C 1dyz 0.052585 0.001141 0.040332 -0.012853 0.004202 0.002983 3C 1dx2y2 0.004302 0.015412 -0.007080 0.010364 -0.004398 -0.024132 3C 1dxy -0.027079 0.004835 -0.050357 0.007015 -0.023614 -0.021788 3C 2dz2 0.004425 -0.033083 0.033363 0.067412 0.119813 0.006095 3C 2dxz 0.547815 0.079865 0.198550 -0.164464 -0.106550 0.140965 3C 2dyz 0.255262 -0.022433 0.176286 -0.175144 -0.273846 0.076018 3C 2dx2y2 -0.252264 -0.035954 -0.151281 0.014756 -0.115014 -0.072787 3C 2dxy -0.361179 0.056412 -0.314044 0.191899 0.043389 -0.213501 3C 1f0 0.002074 0.019626 -0.035846 0.002913 -0.007382 -0.013761 3C 1f+1 -0.014066 0.012133 -0.005827 0.000049 -0.008109 -0.006072 3C 1f-1 -0.003620 -0.013778 0.004919 0.005126 0.010115 -0.000056 3C 1f+2 -0.000104 0.000673 0.016287 0.012114 0.006576 0.003398 3C 1f-2 0.024286 0.007567 0.005949 0.009570 0.011365 0.018525 3C 1f+3 -0.014623 0.004602 -0.021978 0.006428 -0.010271 -0.015317 3C 1f-3 0.048754 0.012290 0.010196 -0.003656 -0.023971 0.002260 4C 1s -0.005967 0.001377 0.003454 -0.004031 0.007811 0.012131 4C 2s -0.018369 0.005938 0.011644 -0.012567 0.023060 0.036531 4C 3s 0.136586 -0.203519 -0.070847 0.201633 -0.215123 -0.329681 4C 4s 0.043453 0.782988 0.042200 -0.631590 0.496171 0.189319 4C 5s 0.346437 -0.372761 -0.364621 -1.071874 0.281228 -0.487806 4C 1pz 0.030179 0.202687 -0.107387 0.077672 0.072418 -0.072705 4C 1px -0.103444 0.169223 0.228839 -0.099761 0.160313 0.044066 4C 1py -0.004954 -0.207817 0.061403 -0.041410 -0.017795 -0.075791 4C 2pz -0.565030 -0.229729 0.837127 -0.328989 0.292475 0.332116 4C 2px 1.412298 -0.936309 -2.879349 0.299026 -1.646600 -0.691196 4C 2py 0.252408 0.523236 -0.795418 -0.010112 -0.241163 0.070862 4C 3pz 0.222123 1.809074 -0.352636 0.871688 0.085143 0.362456 4C 3px 0.498166 0.058923 -0.561964 -1.433100 0.583903 -0.013296 4C 3py 0.345096 0.679578 -0.496064 -0.197974 0.218766 0.165111 4C 1dz2 -0.002498 0.023464 -0.000910 -0.010863 0.017832 0.020753 4C 1dxz 0.007837 0.011298 0.001777 0.004027 -0.000898 0.005811 4C 1dyz -0.007560 -0.008950 0.002783 0.004326 0.009511 0.017079 4C 1dx2y2 0.007507 0.024379 0.008839 -0.006784 -0.001584 -0.009952 4C 1dxy 0.003071 0.003406 -0.015417 0.001614 -0.009503 0.012633 4C 2dz2 -0.200929 0.278436 0.544567 -0.105947 0.468816 0.135096 4C 2dxz 0.545372 -0.334189 -0.770470 0.290192 -0.840944 -0.205145 4C 2dyz 0.041804 -0.090356 -0.024879 -0.002664 -0.083882 0.048512 4C 2dx2y2 -0.042270 0.423170 -0.275893 -0.114977 0.066212 0.177941 4C 2dxy 0.372403 -0.051855 -0.462965 0.167068 -0.585542 -0.135315 4C 1f0 0.003277 -0.024337 -0.008375 -0.010117 -0.007931 -0.002595 4C 1f+1 -0.002323 -0.014212 0.007386 0.027804 0.004722 -0.012658 4C 1f-1 -0.021284 0.000681 0.031207 0.008585 0.023767 0.004963 4C 1f+2 -0.020303 0.014264 0.043003 0.002403 0.010782 0.008154 4C 1f-2 0.004994 0.004278 -0.031162 0.014403 0.010099 0.004425 4C 1f+3 -0.021128 0.009194 0.016040 0.009131 0.021956 0.023445 4C 1f-3 -0.016477 0.012390 0.041453 0.007118 0.019593 0.009523 5C 1s 0.008728 -0.000939 0.002669 0.002061 0.006602 0.013755 5C 2s 0.028041 -0.003825 0.008817 0.007658 0.020066 0.042768 5C 3s -0.486922 0.176250 -0.183381 -0.210527 -0.252980 -0.438426 5C 4s 1.487627 -0.791171 0.610106 0.871908 0.772779 0.545113 5C 5s -2.292362 -1.033967 -0.966145 1.398450 0.982761 -0.904180 5C 1pz -0.047157 0.010630 0.076912 -0.061232 0.051604 -0.079826 5C 1px -0.054192 -0.004614 -0.207279 0.120637 0.104389 0.074943 5C 1py -0.137791 -0.029291 -0.091309 0.039008 0.091122 0.100613 5C 2pz 0.385969 0.047560 -0.646427 0.275338 0.463549 0.579925 5C 2px 0.874947 -0.107023 2.543101 -0.598905 -1.150300 -1.009158 5C 2py -0.133374 0.242890 0.316380 -0.222227 -0.773601 -0.527234 5C 3pz 0.368496 -0.567301 0.650511 -0.919641 -0.238363 0.712075 5C 3px 0.644938 -0.363473 0.982367 1.086165 0.700296 -0.017892 5C 3py -0.633348 0.739986 -1.199051 0.747091 0.309722 -0.778840 5C 1dz2 -0.010755 -0.021810 -0.001614 0.003865 0.018976 0.002603 5C 1dxz -0.001860 -0.018252 -0.005250 -0.012106 0.004023 0.006936 5C 1dyz -0.001869 0.014822 -0.002003 -0.000771 -0.009392 -0.018492 5C 1dx2y2 -0.000389 -0.025165 0.004883 0.001343 0.007808 -0.002940 5C 1dxy 0.002194 -0.009723 -0.007844 0.007258 0.014169 -0.006983 5C 2dz2 -0.224938 0.046735 -0.505179 0.139768 0.353847 -0.013450 5C 2dxz -0.361308 0.027676 0.370270 -0.244542 -0.482490 -0.213421 5C 2dyz 0.040101 0.080379 0.280479 -0.323385 -0.339780 -0.199922 5C 2dx2y2 0.363048 -0.330907 0.635303 -0.220858 -0.262266 0.054685 5C 2dxy 0.044376 0.082763 -0.306764 0.438281 0.782833 0.280957 5C 1f0 -0.018915 0.008886 0.023723 0.014199 -0.027128 -0.020771 5C 1f+1 -0.021255 0.019601 -0.041367 -0.008928 -0.016444 -0.006904 5C 1f-1 0.005580 -0.010582 0.014599 -0.004384 -0.003015 -0.008316 5C 1f+2 0.011699 -0.007986 -0.006959 -0.003326 0.011791 0.006812 5C 1f-2 -0.004426 -0.010783 -0.035531 0.027860 0.010060 0.022103 5C 1f+3 -0.024781 0.011664 -0.017709 -0.017829 0.021248 0.015425 5C 1f-3 0.037297 0.008354 0.020350 0.003622 0.005922 0.014582 6C 1s 0.009502 -0.001019 0.003720 -0.003284 -0.012863 0.004472 6C 2s 0.030471 -0.004076 0.012301 -0.011349 -0.039832 0.013292 6C 3s -0.521158 0.182990 -0.247760 0.230552 0.452933 -0.059137 6C 4s 1.657170 -0.817907 0.838576 -0.860839 -1.004626 -0.554209 6C 5s -2.415128 -1.040445 -0.617233 -1.452543 -0.287971 -1.104798 6C 1pz 0.067117 -0.012697 -0.063883 -0.070196 0.002224 0.090611 6C 1px 0.044007 0.004999 0.175133 0.159412 0.121534 0.025052 6C 1py 0.159713 0.027781 0.075403 0.050188 0.117088 -0.054846 6C 2pz -0.380962 -0.041403 0.577024 0.405974 0.734679 -0.134429 6C 2px -0.811181 0.110404 -2.333742 -1.060992 -1.409444 0.143866 6C 2py 0.027582 -0.240911 -0.245096 -0.291786 -0.958183 -0.048290 6C 3pz -0.439437 0.543490 -0.418997 -1.157421 0.073183 -0.368239 6C 3px -0.582120 0.403498 -1.221201 0.811974 0.646345 0.336906 6C 3py 0.736147 -0.717811 0.993823 1.158687 -0.040792 0.401456 6C 1dz2 -0.012659 -0.021403 0.000732 -0.003818 -0.015400 -0.007295 6C 1dxz -0.002886 -0.018082 -0.006658 0.010719 -0.006665 0.006864 6C 1dyz -0.002804 0.015105 -0.003183 0.001378 0.015910 -0.010150 6C 1dx2y2 -0.000933 -0.024743 0.006084 0.000546 -0.005601 -0.012875 6C 1dxy 0.000847 -0.009543 -0.005370 -0.008311 -0.011532 -0.014768 6C 2dz2 -0.241316 0.045152 -0.445182 -0.232872 -0.297854 -0.123606 6C 2dxz -0.333565 0.045313 0.306001 0.328126 0.583065 0.074719 6C 2dyz 0.059398 0.084424 0.186778 0.365680 0.360081 -0.018239 6C 2dx2y2 0.360068 -0.326999 0.566895 0.329612 0.167921 0.037893 6C 2dxy -0.040755 0.081086 -0.190965 -0.488691 -0.819343 -0.115348 6C 1f0 0.018237 -0.008944 -0.025312 0.006857 -0.036628 -0.002900 6C 1f+1 0.020271 -0.019445 0.044056 -0.002561 -0.016009 -0.009347 6C 1f-1 -0.004178 0.010439 -0.014073 -0.008109 -0.006274 0.001470 6C 1f+2 -0.011174 0.008228 0.006861 -0.003519 0.014320 -0.003064 6C 1f-2 0.002120 0.011069 0.027955 0.033913 0.017996 -0.008429 6C 1f+3 0.028510 -0.012840 0.020987 -0.016396 0.023490 -0.007058 6C 1f-3 -0.034690 -0.008117 -0.020441 0.002075 0.014682 -0.008201 7C 1s -0.005679 0.001510 0.002594 0.006095 -0.012590 0.004119 7C 2s -0.017443 0.006376 0.008854 0.019174 -0.037816 0.011982 7C 3s 0.121867 -0.210659 -0.022612 -0.261817 0.360396 -0.057631 7C 4s 0.125180 0.805134 -0.110700 0.746686 -0.621357 -0.513148 7C 5s 0.415965 -0.349671 -0.538331 0.897506 0.035724 -0.401509 7C 1pz 0.007188 -0.204004 0.086958 0.096456 0.034849 0.116824 7C 1px 0.118236 -0.175396 -0.205355 -0.148590 0.132920 0.058195 7C 1py -0.040953 0.211783 -0.048508 -0.062762 -0.052999 0.073772 7C 2pz 0.498961 0.203042 -0.794115 -0.518776 0.384680 -0.097437 7C 2px -1.396980 0.961924 2.783693 0.952053 -1.398572 -0.321426 7C 2py -0.123144 -0.545876 0.763398 0.188377 -0.061259 -0.194585 7C 3pz -0.183133 -1.803357 0.198460 1.130847 0.266860 0.246457 7C 3px -0.466144 -0.051163 0.813264 -1.247779 0.675332 0.094950 7C 3py -0.355402 -0.671169 0.539105 0.046277 0.363318 0.158138 7C 1dz2 -0.003527 0.023730 -0.003460 0.011300 -0.022686 0.008762 7C 1dxz 0.007205 0.011240 0.001922 -0.003499 -0.000995 0.006699 7C 1dyz -0.006625 -0.009135 0.004083 -0.002510 -0.015527 0.009462 7C 1dx2y2 0.008085 0.024634 0.006120 0.008223 0.004028 -0.010887 7C 1dxy 0.002958 0.003298 -0.015034 -0.005489 0.002709 0.014306 7C 2dz2 -0.222529 0.270381 0.506831 0.222853 -0.383961 -0.043482 7C 2dxz 0.559882 -0.338339 -0.733630 -0.456830 0.774149 0.198810 7C 2dyz 0.063002 -0.096287 -0.041223 0.003326 0.082614 0.085083 7C 2dx2y2 -0.097508 0.444086 -0.285498 0.046845 -0.180682 0.056205 7C 2dxy 0.406626 -0.057986 -0.441546 -0.270782 0.489190 0.083789 7C 1f0 -0.003744 0.023863 0.009860 -0.007872 -0.009285 -0.000602 7C 1f+1 0.003704 0.015388 -0.014079 0.027662 -0.001752 0.007782 7C 1f-1 0.021237 -0.001115 -0.034066 -0.000321 0.020628 0.012709 7C 1f+2 0.017928 -0.013970 -0.042531 -0.008593 0.011290 0.000565 7C 1f-2 -0.002144 -0.004198 0.026421 0.020336 0.013932 0.000295 7C 1f+3 0.024712 -0.009971 -0.019044 0.004266 0.027192 -0.008874 7C 1f-3 0.015708 -0.012197 -0.042193 -0.000282 0.015099 -0.001469 8C 1s -0.012714 -0.002913 -0.007217 -0.000093 -0.002188 -0.000835 8C 2s -0.033624 -0.007141 -0.018382 0.001407 -0.012714 -0.001991 8C 3s 0.234689 0.061898 0.120698 -0.150103 0.149666 -0.009379 8C 4s -1.799569 -0.369363 -0.983719 0.236383 0.123314 -0.300645 8C 5s 4.678715 0.100212 2.754997 2.811580 -0.632564 1.616404 8C 1pz 0.049124 -0.087733 0.070661 0.095401 -0.128219 0.014413 8C 1px -0.251466 -0.028570 -0.093747 -0.154587 -0.052390 -0.053304 8C 1py -0.193931 -0.116854 -0.017199 -0.029010 0.009027 -0.055133 8C 2pz -0.674014 0.263432 -0.753627 -0.510968 0.736330 -0.131026 8C 2px 1.857517 0.243174 0.665367 0.843059 0.111140 0.495130 8C 2py 1.535531 0.533997 0.343386 0.320967 -0.195053 0.277806 8C 3pz -0.205596 -0.039301 -0.223515 -0.074164 -0.199685 -0.089008 8C 3px -0.572327 -0.193726 -0.193301 -0.592512 -0.017777 -0.240036 8C 3py -0.004961 -0.407193 0.146364 0.262240 -0.180127 -0.014345 8C 1dz2 0.012715 0.014317 -0.001184 0.006628 0.015243 0.012733 8C 1dxz 0.074431 0.027857 0.011412 0.009263 0.005176 0.019526 8C 1dyz 0.044927 0.001606 0.036518 0.022206 -0.005779 0.004273 8C 1dx2y2 0.005843 0.014571 -0.005479 -0.011325 0.012051 -0.011743 8C 1dxy -0.017090 0.004090 -0.049094 -0.016375 0.027970 -0.012090 8C 2dz2 -0.012347 -0.032933 0.053663 -0.060295 -0.105269 -0.045459 8C 2dxz 0.538890 0.077310 0.144799 0.185111 -0.004648 0.113647 8C 2dyz 0.261773 -0.018307 0.125991 0.223926 0.228407 0.181163 8C 2dx2y2 -0.209953 -0.034931 -0.143770 -0.033547 0.154349 -0.001450 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0.156371 0.044297 0.015813 2C 3py 0.029264 0.579531 -0.017474 0.081181 -0.186246 0.198139 2C 1dz2 -0.001332 -0.029186 0.007343 -0.033039 -0.015902 -0.005268 2C 1dxz -0.024596 -0.000707 -0.056504 0.034031 0.031482 0.012934 2C 1dyz -0.000806 -0.006069 -0.005376 -0.023416 0.007599 -0.015294 2C 1dx2y2 -0.020786 -0.087834 -0.025463 -0.034605 0.048016 -0.027660 2C 1dxy 0.008413 0.014193 0.006752 0.004470 -0.010999 0.004869 2C 2dz2 -0.060788 0.049818 0.077952 0.117141 0.206187 -0.101883 2C 2dxz -0.155713 0.192653 -0.031820 0.026217 0.198362 -0.232091 2C 2dyz -0.187155 -0.117748 -0.072768 -0.042906 0.101339 -0.040615 2C 2dx2y2 0.009638 -0.342350 0.091971 -0.037019 0.377061 -0.326140 2C 2dxy 0.034762 0.098711 0.069754 -0.050367 -0.100426 -0.015816 2C 1f0 -0.000589 -0.054668 -0.018524 -0.015374 0.008818 0.004172 2C 1f+1 0.016537 -0.027272 -0.007939 -0.011982 -0.022403 0.015623 2C 1f-1 0.020114 -0.000981 0.002312 0.023728 -0.009775 0.016867 2C 1f+2 -0.031165 0.019256 -0.020455 -0.025719 -0.045820 0.024436 2C 1f-2 -0.000232 0.007220 -0.010167 0.028301 0.033452 -0.011340 2C 1f+3 -0.010012 -0.003499 -0.048063 0.002859 -0.011936 0.027790 2C 1f-3 -0.008389 -0.000585 0.013280 -0.003088 0.030726 -0.033552 3C 1s 0.008851 -0.000281 0.002217 -0.000437 -0.002525 0.000521 3C 2s 0.017640 0.001562 0.006364 -0.004277 -0.009040 0.004583 3C 3s -0.184391 0.061175 0.005008 0.069438 0.130353 -0.062835 3C 4s 1.723236 -0.670659 -0.144406 -0.051408 -0.395430 -0.156035 3C 5s -4.367373 0.591718 0.267275 -1.152860 -0.253119 0.857320 3C 1pz 0.041620 -0.065481 0.007101 0.088981 0.030822 -0.025327 3C 1px -0.057783 -0.050171 -0.020123 -0.010229 0.009699 0.034827 3C 1py -0.139508 0.032915 0.005239 0.025561 -0.014760 0.018582 3C 2pz -0.506130 0.184627 -0.056667 -0.416300 -0.217442 0.241743 3C 2px 0.533919 0.448504 0.273229 -0.186606 -0.013382 -0.177422 3C 2py 0.922903 -0.117168 0.333167 -0.112679 0.042950 0.031859 3C 3pz -0.320912 -0.015333 0.111993 0.086376 -0.001091 0.057373 3C 3px -0.237480 -0.217433 -0.079043 -0.080807 -0.108049 0.140809 3C 3py 0.149221 -0.212111 -0.038533 0.247749 0.020933 -0.061604 3C 1dz2 -0.013858 -0.009327 0.005556 0.007053 -0.006441 0.006016 3C 1dxz -0.033426 -0.003056 -0.040688 0.040547 0.014157 -0.013099 3C 1dyz -0.018114 -0.023113 -0.022441 -0.001571 0.005821 0.006918 3C 1dx2y2 -0.007254 0.003512 -0.017361 0.028702 0.015583 -0.010226 3C 1dxy 0.010246 0.001437 0.004735 -0.003485 -0.001111 -0.014304 3C 2dz2 -0.017234 0.015648 0.009184 0.015219 -0.009815 0.024517 3C 2dxz -0.230618 0.028067 -0.058671 -0.127228 0.009705 0.035025 3C 2dyz 0.008634 -0.082596 0.072120 -0.008020 0.046634 0.063194 3C 2dx2y2 0.180008 -0.018718 0.068875 -0.043605 0.031615 -0.007763 3C 2dxy 0.193784 -0.040965 -0.000086 0.259992 0.054065 -0.069016 3C 1f0 -0.015922 0.016812 -0.003842 0.020497 0.006661 -0.012992 3C 1f+1 0.007206 -0.002362 0.001971 0.009156 -0.001642 -0.002446 3C 1f-1 0.001919 0.007831 0.003359 -0.017444 0.002727 0.002075 3C 1f+2 -0.025134 0.020288 0.004411 -0.009323 0.010604 0.007774 3C 1f-2 -0.056604 0.031949 0.008736 -0.005407 0.002304 0.004242 3C 1f+3 0.014089 -0.001159 -0.020138 0.004907 0.008746 -0.016654 3C 1f-3 -0.027123 -0.001450 -0.031229 0.012660 0.016620 -0.014432 4C 1s -0.008758 0.004345 -0.000266 -0.004282 -0.001618 0.000280 4C 2s -0.030347 0.013754 -0.000182 -0.011431 -0.006699 0.002880 4C 3s 0.515532 -0.218436 -0.076072 0.117740 0.115742 -0.091323 4C 4s -1.941170 0.636883 0.571763 -0.511842 -0.489185 0.390199 4C 5s 0.412135 -0.459585 0.207223 0.007309 0.477530 0.045231 4C 1pz 0.019395 0.122487 -0.042489 -0.123993 -0.043590 -0.077046 4C 1px 0.112384 -0.072628 0.123109 0.038000 -0.005309 0.129690 4C 1py -0.071981 -0.137359 -0.012410 -0.092682 -0.058457 0.073082 4C 2pz -0.440885 -0.443307 0.530289 0.577921 0.207247 0.635544 4C 2px -0.740138 1.350165 -1.472701 -0.489007 0.168670 -1.598339 4C 2py -0.252475 0.825640 -0.125740 0.302253 0.321472 -0.471302 4C 3pz -0.758280 1.005596 -0.045175 -0.557744 -0.347082 0.131482 4C 3px -0.507293 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0.000678 35O 2dz2 0.124568 0.224648 0.021230 0.144909 0.037840 0.075174 35O 2dxz 0.068458 0.025785 0.063489 -0.004993 -0.128101 0.030968 35O 2dyz -0.103406 -0.139010 0.153817 -0.014059 -0.055890 -0.066686 35O 2dx2y2 0.022100 0.187367 0.325023 -0.073915 0.124574 -0.013025 35O 2dxy -0.062211 0.120079 0.000641 -0.064627 0.014216 -0.169362 35O 1f0 0.000013 -0.002108 -0.005028 0.001879 0.000644 0.000620 35O 1f+1 0.008211 -0.003384 -0.011323 0.002954 0.001946 0.005622 35O 1f-1 0.004813 -0.000637 -0.005528 -0.003753 0.002280 0.001594 35O 1f+2 -0.001545 0.001998 -0.000144 -0.000458 -0.001175 0.000639 35O 1f-2 -0.000724 0.003252 0.003263 -0.002427 -0.000212 -0.005600 35O 1f+3 0.001943 -0.003758 -0.004996 -0.001350 -0.000777 0.002110 35O 1f-3 0.011988 -0.004031 -0.009512 0.004828 -0.001090 0.011036 336 337 338 339 340 341 1.79759 1.80126 1.80588 1.82501 1.83203 1.84875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.017144 -0.001051 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0.011604 0.138330 0.032448 -0.365692 0.209421 5C 4s 0.282401 -0.218580 -0.599169 -0.177301 1.129828 -0.918933 5C 5s 0.080743 -0.498792 -0.699382 -0.720570 -0.495656 -0.170007 5C 1pz -0.087033 0.043379 -0.006866 0.004513 0.227590 -0.018005 5C 1px 0.271915 0.024614 0.114369 -0.023006 0.053693 0.189653 5C 1py -0.002834 0.000085 0.023062 -0.032908 -0.234611 0.021530 5C 2pz 0.790842 -0.118996 0.145312 0.363753 -1.367229 0.596312 5C 2px -2.291258 -0.040767 -0.625214 0.352470 0.126688 -2.548170 5C 2py -0.331482 -0.057228 -0.210113 -0.412497 1.461581 -0.240003 5C 3pz 0.446392 0.163435 0.605391 0.324220 -0.701938 0.271776 5C 3px -0.591658 0.190643 -0.362124 -0.160349 -0.192793 -0.934934 5C 3py -0.420865 -0.311415 -0.640351 -0.426426 1.073184 -0.038043 5C 1dz2 -0.003133 0.007137 0.009814 -0.005282 0.002001 -0.001390 5C 1dxz -0.003859 -0.018819 -0.019475 -0.004812 0.004757 0.004080 5C 1dyz -0.001884 0.001436 0.000758 -0.000119 -0.011402 -0.003537 5C 1dx2y2 -0.002437 -0.005325 -0.005168 -0.013364 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0.182562 -0.172332 0.277835 0.121910 -0.662219 6C 2dxy 0.410597 -0.412443 0.387625 -0.073658 -0.225686 0.322619 6C 1f0 -0.008719 0.012137 0.007768 -0.004276 -0.017075 -0.004146 6C 1f+1 0.005339 -0.023670 0.000557 0.018317 0.014924 -0.052113 6C 1f-1 0.010057 -0.004876 0.016028 -0.010170 0.008950 0.014857 6C 1f+2 0.005033 -0.015026 0.015515 -0.022128 0.016076 -0.000361 6C 1f-2 -0.014192 -0.003700 -0.000565 -0.053866 0.007168 -0.026007 6C 1f+3 -0.041144 -0.000308 -0.013104 0.035306 -0.042886 -0.007037 6C 1f-3 0.000046 0.006660 -0.020216 -0.006752 0.028928 -0.010303 7C 1s -0.000914 0.002514 -0.000740 -0.001961 0.000302 -0.002799 7C 2s -0.002852 0.007669 -0.003955 -0.007343 0.001576 -0.007527 7C 3s 0.061896 -0.122050 0.016425 0.004752 0.240872 0.200374 7C 4s -0.215332 0.351971 0.073393 0.129237 -1.469090 -0.881416 7C 5s -0.414721 0.299595 1.061517 0.266106 -1.836268 -0.557827 7C 1pz -0.076750 0.051136 0.050852 -0.032578 -0.256940 -0.034137 7C 1px 0.064919 -0.021176 0.063554 0.042059 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-0.007092 -0.301653 -0.152221 0.023014 2C 3py 0.130345 -0.105162 0.085908 -0.114902 0.285597 0.345552 2C 1dz2 0.003803 -0.050032 -0.051441 -0.052714 0.028462 -0.048899 2C 1dxz 0.024744 -0.031736 0.054134 -0.002743 -0.071098 0.003212 2C 1dyz 0.041496 -0.074237 -0.006060 -0.079605 0.006246 -0.068203 2C 1dx2y2 -0.000385 -0.036839 0.022138 -0.004372 -0.098386 -0.033761 2C 1dxy -0.000887 0.015445 -0.035064 0.004913 0.055495 0.008243 2C 2dz2 0.168404 0.000593 0.057376 0.167087 0.189147 0.565726 2C 2dxz -0.040412 0.067732 0.053797 0.036048 0.008017 0.079137 2C 2dyz 0.154071 -0.151509 0.074966 0.177704 -0.012511 0.733826 2C 2dx2y2 0.012128 0.004867 0.055198 -0.048364 -0.050884 -0.175462 2C 2dxy -0.061839 0.009399 0.000378 0.070544 0.024267 0.188703 2C 1f0 -0.006642 -0.019349 0.015796 0.008246 -0.058106 -0.004954 2C 1f+1 -0.023199 0.005696 -0.008377 0.024426 -0.008234 0.021258 2C 1f-1 -0.039219 0.058108 0.027131 0.053885 -0.008857 0.044071 2C 1f+2 0.035562 -0.074549 -0.038054 -0.072911 0.022999 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-0.033906 0.000082 -0.031052 3C 1f-2 0.078712 0.063159 -0.041917 -0.090614 -0.037705 -0.051653 3C 1f+3 0.015881 -0.020563 -0.026094 -0.013445 -0.028147 0.026951 3C 1f-3 0.007007 -0.049044 -0.029704 0.002757 -0.044132 0.012182 4C 1s 0.003601 -0.000763 -0.002354 0.001067 0.001243 -0.000695 4C 2s 0.011331 -0.001464 -0.007818 0.002778 0.001722 -0.001879 4C 3s 0.098693 -0.561743 -0.106078 -0.502149 0.293094 0.487646 4C 4s -0.769415 3.290758 0.823037 2.739682 -1.803010 -2.835714 4C 5s -1.254682 1.218791 0.560651 0.511521 0.103715 -1.106956 4C 1pz 0.096666 -0.216040 -0.152323 -0.247081 0.095413 -0.195570 4C 1px 0.065075 -0.048632 0.009570 0.039922 -0.000414 0.006048 4C 1py 0.111807 -0.111942 -0.156574 -0.191329 0.041807 -0.103841 4C 2pz 0.058312 1.268861 0.752321 1.744506 -0.442820 1.727283 4C 2px -0.936994 -0.216967 0.390240 -0.065338 -0.126758 -0.382228 4C 2py -0.399653 0.638933 0.716456 1.139458 -0.163800 0.835998 4C 3pz 0.886786 -0.831549 0.410642 -1.022119 -0.065845 -0.174991 4C 3px 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0.054654 0.025212 0.050846 -0.043574 -0.035508 4C 1f-2 0.025794 -0.032969 -0.003560 -0.003102 0.020326 0.000513 4C 1f+3 -0.007917 0.014552 -0.038264 -0.009411 0.007018 0.008861 4C 1f-3 0.035976 -0.018773 -0.001901 -0.024019 0.028454 0.004003 5C 1s 0.004893 -0.001154 0.002597 0.002302 0.000368 -0.004421 5C 2s 0.014522 -0.005696 0.009041 0.008561 0.002442 -0.016025 5C 3s 0.234996 0.537560 -0.414635 -0.686403 -0.272281 0.715211 5C 4s -1.728063 -2.996142 1.971134 3.641645 1.428813 -3.711134 5C 5s -1.086232 -0.420807 0.619777 0.587773 -0.089187 -0.565628 5C 1pz 0.082147 0.187640 -0.098555 -0.096978 -0.075867 -0.234616 5C 1px 0.090796 -0.003530 0.081584 -0.036115 -0.035169 -0.003724 5C 1py -0.149239 -0.079594 0.135100 0.175109 0.119576 0.222261 5C 2pz 0.004062 -0.864340 0.812819 0.609782 0.404626 2.078854 5C 2px -0.604008 0.250044 -1.615086 0.348615 0.149986 -0.273299 5C 2py 0.205576 0.548136 -0.718905 -0.875082 -0.672011 -2.181054 5C 3pz 0.360534 0.379722 -0.426486 -0.752591 -0.107122 0.555196 5C 3px 0.385652 0.690480 -0.438445 -0.390767 0.094123 0.232187 5C 3py -0.316034 -0.226114 0.750670 0.874497 0.127476 -0.703343 5C 1dz2 0.002611 0.007388 0.020978 -0.012190 0.020367 0.010842 5C 1dxz 0.031091 -0.000823 -0.017995 -0.034552 -0.046080 -0.028284 5C 1dyz -0.018474 -0.016673 0.012240 0.044443 0.018355 0.032525 5C 1dx2y2 -0.006120 -0.030953 0.014345 0.007143 0.011350 0.008961 5C 1dxy 0.004912 -0.044456 -0.007219 0.011520 -0.019298 0.018985 5C 2dz2 0.326351 0.115945 0.213512 -0.260611 -0.016633 0.285137 5C 2dxz -0.196336 0.361291 -0.382240 -0.194133 -0.029136 -0.653946 5C 2dyz 0.136281 0.226096 -0.517821 -0.199839 -0.103537 0.637286 5C 2dx2y2 -0.352255 -0.195365 -0.157800 0.401218 0.273288 0.012765 5C 2dxy 0.176405 -0.132022 0.711274 0.155692 0.183124 0.950258 5C 1f0 -0.055395 -0.019122 -0.010973 0.014745 0.016792 -0.031378 5C 1f+1 -0.001449 -0.006534 -0.037067 -0.050136 -0.021060 0.030936 5C 1f-1 -0.018447 -0.019379 0.015113 0.017009 0.014467 -0.008425 5C 1f+2 -0.020162 -0.030764 0.043379 0.043977 0.012682 -0.038903 5C 1f-2 -0.057461 -0.056648 0.072884 0.064605 0.032570 -0.043422 5C 1f+3 0.039946 0.045970 0.006579 -0.050738 -0.013859 0.041068 5C 1f-3 -0.038511 -0.036227 -0.005033 0.019691 0.016650 -0.005680 6C 1s 0.005073 0.000625 0.002395 -0.002056 -0.000344 0.002714 6C 2s 0.015655 0.004302 0.008003 -0.008150 -0.002256 0.013806 6C 3s 0.096527 -0.631605 -0.295028 0.685948 0.273754 -0.426977 6C 4s -0.951344 3.562440 1.300824 -3.667533 -1.450044 2.237446 6C 5s -0.988833 0.797747 0.492218 -0.609915 0.049333 -0.135330 6C 1pz -0.062595 0.229952 0.062864 -0.109300 -0.071364 -0.165269 6C 1px -0.087700 -0.007378 -0.077543 -0.025943 -0.038180 -0.108543 6C 1py 0.142830 -0.140398 -0.116763 0.190289 0.112390 0.113292 6C 2pz -0.096615 -1.138110 -0.624204 0.712463 0.373029 1.277310 6C 2px 0.747873 0.385633 1.499118 0.319036 0.183901 0.271744 6C 2py -0.180244 0.869841 0.589265 -0.992046 -0.643424 -1.212739 6C 3pz -0.283405 0.423205 0.357936 -0.688016 -0.100500 -0.046359 6C 3px -0.189031 0.766053 0.254172 -0.355387 0.099786 -0.356040 6C 3py 0.238782 -0.305367 -0.715723 0.793979 0.107332 0.072763 6C 1dz2 0.000137 -0.003823 0.022503 0.012190 -0.020711 -0.004427 6C 1dxz 0.031425 -0.006707 -0.018604 0.040764 0.042553 -0.041631 6C 1dyz -0.012133 0.022495 0.008381 -0.048717 -0.016193 0.012386 6C 1dx2y2 0.002733 0.034281 0.008017 -0.008576 -0.011674 0.006938 6C 1dxy 0.007316 0.045583 -0.014851 -0.014336 0.019080 0.002266 6C 2dz2 0.299298 -0.137456 0.241673 0.262224 0.031568 -0.048395 6C 2dxz -0.242273 -0.433171 -0.308695 0.225575 0.017827 0.260610 6C 2dyz 0.048686 -0.302544 -0.455642 0.178726 0.103537 -0.349333 6C 2dx2y2 -0.320006 0.257391 -0.198914 -0.435859 -0.276123 -0.036021 6C 2dxy 0.180407 0.247835 0.665587 -0.189451 -0.162590 -0.380790 6C 1f0 0.050709 -0.022867 0.014460 0.015554 0.017028 -0.025535 6C 1f+1 0.003760 0.001601 0.037059 -0.050598 -0.021958 0.006667 6C 1f-1 0.015217 -0.024291 -0.011922 0.017291 0.014147 -0.005063 6C 1f+2 0.012638 -0.039314 -0.036958 0.042600 0.012307 -0.012534 6C 1f-2 0.040180 -0.074958 -0.058829 0.064365 0.032295 -0.007652 6C 1f+3 -0.028726 0.051203 -0.015758 -0.052416 -0.012853 0.039861 6C 1f-3 0.034425 -0.041137 0.011848 0.019943 0.016776 -0.002027 7C 1s 0.003418 0.000318 -0.002306 -0.001359 -0.001397 0.004282 7C 2s 0.010737 0.000045 -0.007556 -0.004011 -0.002044 0.016827 7C 3s 0.148569 0.482945 -0.202689 0.525682 -0.283756 -0.436587 7C 4s -1.033234 -2.810822 1.371068 -2.842574 1.756727 2.075115 7C 5s -1.404865 -0.793412 0.765539 -0.550645 -0.136275 0.242137 7C 1pz -0.139894 -0.159815 0.186565 -0.255825 0.102346 -0.124722 7C 1px -0.069781 -0.035589 -0.003149 0.039227 -0.013023 -0.092797 7C 1py -0.127123 -0.059354 0.169913 -0.198006 0.043215 -0.083119 7C 2pz 0.178159 0.971742 -0.969875 1.834437 -0.484410 0.760751 7C 2px 1.009054 -0.424939 -0.338416 -0.028379 -0.055677 0.593847 7C 2py 0.552790 0.345307 -0.812586 1.209207 -0.155225 0.605485 7C 3pz -0.951934 -0.630475 -0.297928 -1.128995 -0.098776 0.568705 7C 3px -0.209700 -0.527380 0.054501 -0.232834 0.553398 -0.119192 7C 3py -0.605508 -0.415097 0.129065 -0.780748 0.193236 0.211381 7C 1dz2 0.014885 0.014223 -0.012638 0.044200 -0.028746 -0.007880 7C 1dxz 0.019256 0.009169 0.017677 0.024335 0.013105 -0.031724 7C 1dyz 0.016408 0.036661 -0.016192 0.042946 -0.011663 -0.012440 7C 1dx2y2 0.003962 -0.009844 0.036361 0.001732 0.056112 -0.014574 7C 1dxy -0.003727 -0.022797 -0.024222 0.012924 -0.034452 0.019927 7C 2dz2 0.307151 -0.007865 -0.058962 0.205822 -0.020418 0.217891 7C 2dxz -0.331738 0.338175 -0.244423 0.519951 -0.186840 -0.121024 7C 2dyz -0.116786 -0.004675 -0.191520 0.231716 0.060738 0.275394 7C 2dx2y2 -0.227781 -0.423607 0.219078 -0.482966 0.022294 0.067123 7C 2dxy -0.394554 -0.109021 0.372066 -0.141100 0.260207 -0.043494 7C 1f0 0.002231 -0.023932 0.046776 -0.033599 0.006494 0.008879 7C 1f+1 -0.005266 -0.034396 0.020374 -0.047629 -0.006849 0.012005 7C 1f-1 -0.061179 -0.056295 0.032269 -0.043026 0.028828 0.026268 7C 1f+2 0.019913 0.045989 -0.034050 0.050538 -0.043028 -0.017211 7C 1f-2 -0.026865 -0.029514 0.008403 -0.003359 0.021019 0.003748 7C 1f+3 0.012584 0.018827 0.034171 -0.010205 0.007476 0.000274 7C 1f-3 -0.039845 -0.011382 0.005427 -0.027009 0.029065 0.011528 8C 1s 0.010104 -0.013261 -0.004019 0.013841 0.005878 -0.009528 8C 2s 0.040889 -0.058174 -0.017705 0.059752 0.019318 -0.038560 8C 3s -0.378649 0.530941 0.171420 -0.564946 -0.119713 0.707641 8C 4s 0.211070 0.252311 -0.100111 -0.065732 0.114223 -2.366685 8C 5s -0.246891 0.315386 -0.648160 -0.335859 -1.069487 0.921373 8C 1pz 0.070694 -0.165611 -0.024748 0.114961 -0.025089 -0.086742 8C 1px 0.084743 -0.114592 -0.020538 0.085447 0.035903 -0.071022 8C 1py -0.149896 0.148155 0.092017 -0.158980 -0.092276 0.177806 8C 2pz -0.058674 0.699881 -0.083174 -0.268157 0.574170 0.712100 8C 2px -0.356655 0.866799 0.205708 -0.456698 -0.113688 0.191243 8C 2py 0.820177 -0.244711 -0.588640 0.639973 0.546197 -1.513524 8C 3pz -0.023114 -0.301616 0.176576 0.127042 -0.190457 0.020329 8C 3px -0.257635 0.356112 0.297225 -0.520025 -0.205221 0.396656 8C 3py -0.054033 -0.093188 0.129924 -0.019923 -0.313429 0.189774 8C 1dz2 -0.010887 -0.007007 -0.025359 0.006425 0.004914 0.001279 8C 1dxz 0.043512 0.025216 -0.049086 0.044951 0.071310 -0.061906 8C 1dyz -0.022136 0.042878 0.026225 -0.047243 -0.036628 -0.020691 8C 1dx2y2 0.007744 0.041074 -0.024924 -0.024162 0.031335 0.003610 8C 1dxy 0.014892 0.071163 -0.035343 -0.026578 0.057253 0.002877 8C 2dz2 0.016266 -0.075891 0.092105 0.017930 -0.077817 0.084758 8C 2dxz 0.056742 0.011188 -0.074901 0.006836 -0.072390 -0.223468 8C 2dyz -0.220235 0.152263 -0.010474 -0.042833 0.015717 0.568130 8C 2dx2y2 -0.097630 0.060286 0.020924 -0.036853 -0.027525 0.215804 8C 2dxy 0.054418 0.021971 0.102693 0.046454 0.089570 0.290444 8C 1f0 -0.059918 -0.003473 0.050674 -0.032160 -0.081235 -0.003278 8C 1f+1 0.005600 0.009964 0.009110 -0.006942 -0.008653 0.008555 8C 1f-1 -0.004744 0.013612 -0.016413 -0.002949 0.015406 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0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000068 0.001435 0.003458 -0.001542 0.006520 0.005295 0Cr 2s -0.013246 0.000415 -0.004554 -0.005760 -0.007070 -0.000489 0Cr 3s -0.023677 0.021444 0.042553 -0.031883 0.082354 0.075437 0Cr 4s 0.202138 -0.024159 0.051857 0.127599 0.038703 -0.084655 0Cr 5s -1.121649 0.145021 -0.872953 -0.686699 -1.502573 -0.226124 0Cr 6s -0.393645 0.088200 0.060416 0.170079 0.044932 -0.410845 0Cr 1pz 0.024407 0.012375 -0.010203 -0.017548 0.021118 -0.002871 0Cr 1px 0.093167 0.016628 0.003839 -0.005109 0.022348 0.038940 0Cr 1py -0.004714 0.036700 -0.018593 -0.028008 0.024902 -0.051588 0Cr 2pz -0.109992 -0.051294 0.050722 0.084217 -0.090307 0.005202 0Cr 2px -0.398753 -0.069605 -0.019403 0.017015 -0.089090 -0.155258 0Cr 2py 0.018715 -0.149791 0.080958 0.122543 -0.110073 0.229650 0Cr 3pz 0.332941 0.103353 -0.200426 -0.302090 0.197371 0.067272 0Cr 3px 0.896523 0.141233 0.055584 -0.007231 0.108163 0.244303 0Cr 3py -0.026240 0.261841 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1Cr 1dz2 -0.045057 -0.053783 0.101903 -0.126304 0.003861 0.029483 1Cr 1dxz -0.016682 0.016900 0.055388 -0.045871 0.025128 0.062781 1Cr 1dyz 0.019794 0.013400 -0.055873 0.037986 -0.028835 -0.004368 1Cr 1dx2y2 -0.068646 -0.069642 0.097978 -0.016590 0.045290 -0.071941 1Cr 1dxy -0.027841 0.078731 0.046174 0.041114 -0.049558 0.039218 1Cr 2dz2 0.104498 0.095053 -0.160719 0.176129 0.036947 -0.020068 1Cr 2dxz 0.009572 -0.020641 -0.052317 0.105084 -0.004308 -0.086035 1Cr 2dyz -0.000169 -0.011318 0.089234 -0.043905 0.104731 0.034799 1Cr 2dx2y2 0.052603 0.090480 -0.167154 0.005170 -0.104185 0.066997 1Cr 2dxy 0.041491 -0.145900 -0.049528 -0.026772 0.039747 -0.018912 1Cr 3dz2 -0.337066 -0.181665 0.140282 -0.107643 -0.577545 -0.318998 1Cr 3dxz 0.131431 -0.082988 -0.231898 -0.379368 -0.472331 -0.043442 1Cr 3dyz -0.305684 -0.238734 -0.164120 -0.070052 -0.585594 -0.373726 1Cr 3dx2y2 0.206106 0.018933 0.396238 0.047497 0.697113 0.364691 1Cr 3dxy -0.130808 0.166544 0.027007 -0.147928 0.247411 -0.171245 1Cr 4pz 1.394264 -0.282849 -1.096830 -1.399298 -0.899456 -0.073771 1Cr 4px 0.355480 -0.036346 0.003325 -0.311280 0.116199 0.764525 1Cr 4py -0.066351 -1.066314 -0.644509 -0.902346 1.484532 -1.572155 1Cr 4dz2 0.098495 0.123756 0.032131 -0.004786 -0.229942 -0.113982 1Cr 4dxz 0.285208 0.120814 0.032013 -0.062960 -0.123316 -0.032563 1Cr 4dyz 0.024561 -0.038905 -0.093820 -0.007938 -0.246057 -0.071540 1Cr 4dx2y2 -0.098527 -0.268059 0.099286 -0.297987 0.118812 0.160946 1Cr 4dxy -0.153134 -0.079607 0.069588 -0.041715 -0.092302 0.157278 1Cr 1f0 0.004495 -0.001073 -0.000806 -0.012452 -0.004351 0.016107 1Cr 1f+1 0.015696 0.010103 -0.012576 0.002796 0.007777 -0.005774 1Cr 1f-1 -0.003849 -0.008713 0.015621 0.027413 -0.010932 0.003413 1Cr 1f+2 0.017666 -0.008381 -0.010274 0.006776 0.017472 0.026776 1Cr 1f-2 0.000772 0.006737 0.000583 -0.005212 0.026433 -0.011385 1Cr 1f+3 0.008804 -0.008726 0.018828 0.006380 -0.005449 -0.002277 1Cr 1f-3 0.008885 0.010774 0.001387 -0.002922 -0.001006 0.003348 2C 1s 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-0.008837 0.023931 -0.025643 2C 1dyz -0.031553 0.034827 -0.046114 -0.043700 -0.042175 -0.019463 2C 1dx2y2 -0.015201 0.047336 0.024723 0.012521 0.018851 -0.015934 2C 1dxy 0.033565 -0.000997 -0.011407 -0.012006 -0.008008 0.019141 2C 2dz2 0.027677 -0.767659 0.090512 0.225886 0.222146 -0.138977 2C 2dxz -0.086807 -0.220990 0.140213 0.202339 0.030227 0.102271 2C 2dyz -0.112018 -1.020084 0.422880 0.410867 0.459643 -0.174444 2C 2dx2y2 0.001856 0.230889 -0.125873 -0.027687 -0.110746 0.063833 2C 2dxy -0.064979 -0.272456 0.201353 0.202957 0.093149 0.046407 2C 1f0 -0.010486 0.015102 0.015756 0.019601 0.007220 -0.006261 2C 1f+1 0.004496 -0.015198 0.028474 0.030237 0.015975 0.004232 2C 1f-1 -0.010642 -0.049743 0.018941 0.025433 0.008645 0.001658 2C 1f+2 -0.009771 0.030819 -0.062388 -0.049350 -0.026831 -0.031543 2C 1f-2 -0.015646 -0.033096 0.018536 0.015036 0.013495 0.003750 2C 1f+3 -0.032253 -0.002301 -0.006136 0.017976 -0.001075 -0.010047 2C 1f-3 -0.017472 -0.001392 -0.018599 -0.020580 -0.017148 -0.010928 3C 1s -0.007807 0.006111 0.004047 0.004779 -0.003590 0.002739 3C 2s -0.029781 0.028209 0.013905 0.020501 -0.022175 0.015140 3C 3s 0.521356 -0.696590 -0.362276 -0.398773 0.091188 -0.089613 3C 4s -1.747425 2.863044 1.960759 1.574769 1.322610 -0.592337 3C 5s 1.167090 0.082085 0.456195 0.442014 -0.824213 0.645665 3C 1pz 0.055298 -0.108493 -0.046963 -0.013984 -0.014952 -0.000942 3C 1px 0.036095 -0.093972 -0.050215 -0.050569 -0.004356 -0.008085 3C 1py -0.141695 0.148398 0.094971 0.117859 0.005872 0.006142 3C 2pz -0.391975 1.096884 0.395571 0.232491 0.167286 -0.091755 3C 2px -0.041301 0.490722 0.327496 0.241704 0.209052 -0.013365 3C 2py 1.169753 -1.484841 -0.910514 -0.967366 -0.162748 0.074943 3C 3pz -0.021625 0.195616 0.278438 0.372555 -0.031652 0.153288 3C 3px -0.349557 0.080723 0.180925 0.294505 -0.040611 0.114065 3C 3py -0.245403 -0.125533 -0.130894 0.035172 0.010246 -0.066942 3C 1dz2 0.000267 0.010737 0.003270 -0.000012 -0.004268 0.012002 3C 1dxz -0.053245 0.028719 0.005438 0.032380 -0.036371 0.024319 3C 1dyz -0.005531 0.047128 0.018855 0.016935 0.038735 -0.014289 3C 1dx2y2 0.009096 0.014751 0.021364 0.022401 0.022879 -0.004647 3C 1dxy -0.013064 0.001280 0.049416 0.037178 0.050141 -0.021672 3C 2dz2 0.095613 -0.072265 -0.139501 -0.044475 -0.125266 0.030960 3C 2dxz -0.198760 0.239625 0.137710 0.111721 0.216816 -0.132589 3C 2dyz 0.343092 -0.825976 -0.459041 -0.423722 -0.323526 0.133707 3C 2dx2y2 0.115659 -0.311067 -0.206653 -0.160227 0.016667 -0.009950 3C 2dxy 0.244140 -0.420686 -0.313842 -0.174008 -0.351751 0.162755 3C 1f0 -0.003019 -0.010524 0.018154 0.033467 0.004670 -0.001480 3C 1f+1 -0.007834 0.005930 -0.005171 0.020561 -0.013728 0.002186 3C 1f-1 0.011802 -0.016204 -0.000997 -0.003934 0.011485 -0.001698 3C 1f+2 0.028000 -0.019637 -0.020933 -0.021750 -0.034871 0.031133 3C 1f-2 0.008082 -0.046438 -0.039973 -0.007643 -0.087662 0.043669 3C 1f+3 -0.024897 0.025249 0.013593 0.011277 0.002452 -0.005406 3C 1f-3 -0.023936 0.029839 0.001305 0.029759 -0.003052 0.008509 4C 1s 0.004051 0.006464 -0.000203 -0.002149 0.000675 0.007663 4C 2s 0.015573 0.025157 0.000088 -0.006666 0.002994 0.023496 4C 3s -0.262713 -0.934374 0.205539 0.306107 0.348473 -0.536078 4C 4s 1.058681 4.686705 -1.424329 -1.714291 -2.283756 2.216401 4C 5s -0.173069 0.616555 -0.762654 -0.937512 -0.994847 0.381720 4C 1pz 0.033368 0.197925 -0.011803 -0.082129 -0.026294 0.031613 4C 1px 0.131299 0.034829 -0.134870 -0.189216 0.000818 -0.257973 4C 1py 0.045360 0.152053 -0.129839 -0.058184 -0.055188 -0.093185 4C 2pz -0.001795 -2.043891 0.077998 0.532472 0.398135 -0.539457 4C 2px -1.010893 -0.384474 1.243590 1.550321 -0.245152 2.189525 4C 2py -0.347184 -1.360369 1.055555 0.523418 0.414692 0.773721 4C 3pz -0.565777 -0.845626 -0.488895 -0.366257 0.844090 -2.077481 4C 3px 0.152671 -0.201570 -0.024294 0.008018 -0.118943 -0.023061 4C 3py -0.234412 -0.639193 -0.412067 -0.102623 0.614189 -1.175324 4C 1dz2 -0.011843 0.000035 0.000246 -0.035220 -0.016127 0.002622 4C 1dxz -0.040318 -0.002362 0.013503 0.001419 0.003328 0.011992 4C 1dyz -0.021224 0.008563 -0.038355 -0.017115 -0.028766 -0.000360 4C 1dx2y2 -0.015456 0.009941 0.027703 0.007084 0.030361 -0.019774 4C 1dxy 0.013079 0.015901 0.003547 -0.003292 -0.008385 0.040740 4C 2dz2 0.242735 0.441270 -0.748520 -0.348384 -0.267392 -0.458777 4C 2dxz -0.440024 0.180932 0.361657 0.514216 -0.231792 0.692799 4C 2dyz 0.000364 0.930905 -0.155858 -0.487777 -0.230751 0.157369 4C 2dx2y2 0.100603 -0.133404 -0.108649 0.120674 -0.162630 0.068037 4C 2dxy -0.290844 0.282885 0.272336 0.321824 -0.280752 0.749556 4C 1f0 -0.007690 -0.029495 0.027389 0.002935 0.042890 -0.018764 4C 1f+1 0.001787 -0.034179 0.006430 0.021406 0.024708 -0.015576 4C 1f-1 -0.006227 -0.082628 0.028659 0.029120 0.035090 -0.027023 4C 1f+2 0.009286 0.065656 -0.007043 -0.030798 -0.020320 0.028210 4C 1f-2 -0.000602 -0.022505 0.019092 -0.015064 0.033449 -0.005776 4C 1f+3 0.008113 -0.008302 -0.028005 0.003907 0.003767 -0.030261 4C 1f-3 -0.007303 -0.004683 -0.009468 -0.023400 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0.003061 -0.022173 0.006352 6C 1s -0.003983 0.001299 -0.001913 -0.003644 -0.004472 -0.007177 6C 2s -0.014226 0.007300 -0.006303 -0.012930 -0.016162 -0.024855 6C 3s 0.749646 -0.289271 0.521668 0.673643 0.024005 0.314310 6C 4s -3.972193 1.616751 -3.003305 -3.616874 0.464717 -0.614063 6C 5s -0.889318 -0.051405 -0.649307 -0.820177 -0.044358 0.528779 6C 1pz 0.181441 -0.132043 0.036952 0.148061 0.025517 -0.022360 6C 1px 0.023612 -0.108679 -0.009927 0.017624 0.085364 -0.328307 6C 1py -0.198756 0.200311 -0.079835 -0.011735 0.033826 0.067260 6C 2pz -1.707196 1.140131 -0.325872 -1.150842 -0.562375 -0.377951 6C 2px 0.018364 1.266743 0.166613 -0.112109 -0.059132 3.136754 6C 2py 1.897756 -1.586725 0.749897 0.446930 0.315459 -0.238218 6C 3pz -0.544377 -0.463049 -0.240512 -0.246534 0.141382 -1.486935 6C 3px -0.405967 0.531110 -0.164326 -0.169863 0.268091 -0.384877 6C 3py 0.710013 0.332879 0.292969 0.637639 -0.251203 1.722789 6C 1dz2 0.009080 0.005137 0.017375 -0.027265 0.008016 -0.003216 6C 1dxz 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0.020625 0.000000 -0.011723 -0.004327 7C 1s 0.000679 -0.004863 -0.000535 -0.000803 -0.008088 0.004424 7C 2s 0.003083 -0.020356 -0.001004 -0.002234 -0.026123 0.013480 7C 3s 0.442428 0.857440 0.204269 0.113669 0.687618 -0.763522 7C 4s -2.746850 -4.428178 -1.388544 -0.700720 -3.076196 4.060010 7C 5s -1.359521 -0.664108 -0.750820 -0.625027 -0.767508 1.215049 7C 1pz 0.128826 0.197002 0.028872 0.049609 0.060867 -0.024947 7C 1px -0.012304 0.096521 0.152437 0.231591 -0.163409 0.040520 7C 1py 0.071595 0.168960 0.149440 0.047314 -0.069159 -0.028086 7C 2pz -1.211300 -2.027663 -0.242494 -0.255975 -0.530670 0.390230 7C 2px 0.402998 -0.817244 -1.456150 -2.058105 0.983343 0.063247 7C 2py -0.558527 -1.490400 -1.253192 -0.565746 0.491289 0.344991 7C 3pz 0.295144 -0.370200 0.575427 0.414107 -1.343112 1.842143 7C 3px -0.045936 -0.263658 -0.182052 0.008016 -0.366741 0.329120 7C 3py 0.257176 -0.388436 0.369492 0.104960 -0.770531 1.222553 7C 1dz2 -0.021721 -0.004722 0.000361 -0.032693 -0.002085 0.020482 7C 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1f-3 0.023284 0.002865 0.020752 0.016509 -0.005528 -0.009745 10H 1s 0.050061 0.071101 0.074643 0.034297 -0.001840 0.056130 10H 2s -0.314407 -0.294474 -0.282507 -0.161689 0.020830 -0.224848 10H 3s 0.354077 0.247002 0.017187 -0.038390 -0.255384 0.345374 10H 1pz -0.078631 -0.210734 -0.011979 0.065026 0.028034 -0.135652 10H 1px 0.005509 -0.038486 0.095753 0.113420 -0.001036 0.004838 10H 1py 0.010600 -0.171627 0.105118 0.066743 0.058930 -0.014880 11H 1s -0.054636 -0.001607 0.082707 0.070876 0.083564 -0.021117 11H 2s 0.398892 -0.072688 -0.383903 -0.513799 -0.282728 0.016732 11H 3s -0.571748 -0.382897 0.072936 0.151606 0.199460 -0.203763 11H 1pz 0.046636 -0.104878 -0.002714 -0.000418 0.045655 0.005095 11H 1px 0.031341 -0.044958 -0.061280 -0.028242 -0.055023 -0.016433 11H 1py 0.034744 -0.241696 0.146598 0.140282 0.122906 0.094296 12H 1s 0.064120 -0.090852 0.051901 0.056578 0.039826 0.065869 12H 2s -0.324897 0.473817 -0.433574 -0.355248 -0.122391 -0.460330 12H 3s 0.008443 -0.807423 0.093159 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-0.004391 0.262405 -0.107662 0.176949 -0.020775 0.038114 2C 3py -0.134990 0.200179 -0.298529 0.484923 0.171453 0.683738 2C 1dz2 -0.027312 0.045490 0.028742 -0.020679 -0.020138 0.034013 2C 1dxz 0.087082 -0.034521 0.015026 -0.050442 0.043763 -0.103421 2C 1dyz 0.011115 0.013677 0.034820 -0.042429 -0.015984 -0.065572 2C 1dx2y2 0.005911 0.012121 -0.009195 0.054251 0.012325 0.115466 2C 1dxy 0.013131 -0.021007 -0.013322 -0.001591 0.019665 -0.012037 2C 2dz2 0.243176 0.025729 -0.088728 0.098755 0.301279 -0.248257 2C 2dxz -0.170610 0.127407 0.015285 0.153952 -0.022435 0.222459 2C 2dyz 0.216062 0.193021 -0.265800 0.463730 0.242234 0.101464 2C 2dx2y2 -0.098185 -0.049595 0.013236 -0.190415 -0.100970 -0.174360 2C 2dxy -0.023046 0.104731 -0.039198 0.126764 -0.012000 0.156677 2C 1f0 -0.010327 0.023573 0.006198 0.037936 0.006799 0.114616 2C 1f+1 -0.017399 0.020194 -0.031548 0.078795 -0.005482 0.110827 2C 1f-1 -0.007316 0.012241 0.006520 -0.012209 -0.009194 -0.040363 2C 1f+2 0.038271 -0.020269 0.060398 -0.088123 0.023357 -0.143330 2C 1f-2 0.016756 -0.013292 0.017140 -0.036330 0.006837 -0.035809 2C 1f+3 0.037693 -0.022423 0.027077 -0.037652 0.006392 -0.049799 2C 1f-3 0.010334 0.013614 0.015758 -0.031695 0.009211 -0.087044 3C 1s 0.002555 0.008437 -0.001070 -0.007689 -0.008708 0.000658 3C 2s -0.000656 0.031546 0.006647 -0.007335 -0.025319 -0.004985 3C 3s 0.064572 -0.581033 -0.001064 0.139496 0.489721 0.024048 3C 4s 0.505198 2.309438 -1.558996 -2.352228 -2.867687 0.564163 3C 5s 0.774218 0.613176 -1.087937 -2.837606 -1.627649 0.399387 3C 1pz -0.024959 -0.134467 0.021567 0.070244 0.083741 -0.072322 3C 1px 0.064972 -0.068988 0.041795 0.050061 0.058935 -0.012910 3C 1py 0.013291 0.133791 -0.063837 -0.147014 -0.144422 -0.016141 3C 2pz 0.016982 0.958898 0.042234 -0.188517 -0.539575 0.358332 3C 2px -0.105959 0.652556 -0.674467 -0.500032 -0.827852 0.092716 3C 2py 0.243121 -0.988564 0.178330 0.648945 1.093360 0.279519 3C 3pz 0.251569 0.115322 -0.349108 -0.863373 -0.703896 0.005174 3C 3px 0.073618 0.281929 -0.234349 -0.172433 -0.174712 -0.042713 3C 3py -0.384797 -0.270498 0.448616 0.819999 0.772827 -0.246339 3C 1dz2 -0.002323 0.017055 0.027135 0.016490 0.000224 0.021332 3C 1dxz -0.109538 -0.022112 0.091248 0.079597 0.062303 -0.029479 3C 1dyz -0.040092 -0.017085 -0.000830 0.038124 0.034615 -0.005716 3C 1dx2y2 -0.029765 -0.014492 -0.042301 -0.058022 -0.023411 0.014671 3C 1dxy 0.077170 0.019752 -0.089098 -0.138373 -0.099899 0.002493 3C 2dz2 0.022074 -0.041394 0.106457 0.140160 0.185827 0.051641 3C 2dxz 0.375646 0.320474 -0.299259 -0.371350 -0.451559 0.169409 3C 2dyz 0.156298 -0.487344 0.262336 0.203933 0.334387 -0.065500 3C 2dx2y2 0.187535 -0.116334 0.117357 0.240484 0.256035 0.083856 3C 2dxy -0.225824 -0.390854 0.324972 0.593392 0.644169 -0.063857 3C 1f0 0.013576 0.007601 -0.063762 -0.107370 -0.054270 0.015525 3C 1f+1 -0.006490 0.012874 -0.005858 -0.016278 -0.017766 -0.014603 3C 1f-1 0.022126 -0.007667 -0.047441 -0.010360 -0.007497 -0.016563 3C 1f+2 -0.023173 -0.014301 0.038277 0.053954 0.040049 -0.012712 3C 1f-2 -0.038001 -0.030170 0.079109 0.095034 0.050341 -0.055379 3C 1f+3 -0.014445 0.030482 0.001928 0.014660 -0.021866 0.001993 3C 1f-3 -0.050535 -0.030984 0.075678 0.049032 0.046993 -0.016073 4C 1s 0.000005 -0.010069 0.003354 -0.012568 -0.011811 -0.003479 4C 2s -0.001971 -0.036836 0.007645 -0.039819 -0.039158 -0.007892 4C 3s -0.054266 0.741424 -0.562642 0.573139 0.314089 0.010903 4C 4s 0.518230 -3.254805 3.030948 -1.715245 -0.203773 0.409285 4C 5s 0.322281 -1.464141 1.329366 -2.305192 1.292601 -2.435086 4C 1pz 0.011644 0.068018 -0.025686 0.109666 0.056033 0.219513 4C 1px -0.144513 -0.065358 -0.050922 0.041654 0.016204 -0.048856 4C 1py -0.038027 -0.007905 -0.082501 0.068083 -0.026201 0.064285 4C 2pz 0.543194 -0.201536 0.200881 0.566224 0.706363 -0.200432 4C 2px 0.451618 -0.093776 0.501354 -0.279778 -0.579204 -0.020869 4C 2py 0.511297 -0.024361 0.413153 0.102056 0.434794 -0.103649 4C 3pz -0.279132 0.661750 -0.339326 1.823280 1.557562 2.490340 4C 3px 0.359553 0.028468 -0.079210 0.408268 0.241686 0.308444 4C 3py 0.114215 0.324724 -0.467761 1.118981 0.947153 1.289256 4C 1dz2 -0.000969 0.029977 -0.018199 -0.002884 -0.039501 -0.036600 4C 1dxz 0.017460 0.023960 0.009936 -0.003863 0.001470 -0.025862 4C 1dyz -0.003088 0.031254 0.048760 -0.042790 -0.014508 0.004779 4C 1dx2y2 0.000338 -0.025528 -0.047740 0.017971 -0.024245 -0.035410 4C 1dxy 0.009554 -0.015166 -0.006058 -0.018509 -0.005273 0.009949 4C 2dz2 -0.095274 -0.205490 -0.093357 -0.143246 -0.000178 -0.133501 4C 2dxz -0.301478 0.145437 0.007603 -0.086505 -0.517052 0.070348 4C 2dyz -0.073863 -0.203975 0.091371 -0.098374 -0.191617 0.126186 4C 2dx2y2 0.132886 -0.164176 0.354307 -0.001865 0.151254 0.116251 4C 2dxy -0.157482 -0.106911 0.444646 -0.315482 -0.193197 0.109779 4C 1f0 -0.011757 0.043344 -0.010678 0.016433 0.000981 0.062256 4C 1f+1 0.006875 0.011292 -0.042447 0.006593 0.003756 -0.006517 4C 1f-1 0.005494 0.042729 -0.054722 0.082838 0.021428 0.087971 4C 1f+2 0.035933 -0.012098 0.051201 -0.045172 0.054323 0.003710 4C 1f-2 0.010130 0.000709 -0.021332 0.023964 0.028536 0.025533 4C 1f+3 0.019924 -0.005912 -0.010745 0.022627 0.011098 -0.022603 4C 1f-3 0.014346 0.011126 -0.023618 -0.008122 0.001336 -0.013366 5C 1s -0.001197 -0.014424 0.008991 0.011601 0.020884 -0.003239 5C 2s -0.000351 -0.052277 0.025157 0.037533 0.069474 -0.010567 5C 3s -0.082935 1.082148 -0.789565 -0.256318 -0.829295 0.095362 5C 4s 0.495667 -4.791920 3.787653 0.045577 2.358938 -0.180096 5C 5s -0.162300 -1.452425 2.135668 1.611203 -0.128381 0.025602 5C 1pz 0.014683 0.030150 -0.023551 -0.063365 -0.027123 0.007359 5C 1px -0.012761 -0.104722 -0.065052 -0.013084 0.089842 -0.022916 5C 1py -0.014703 0.040584 0.107088 0.080619 0.047461 0.035723 5C 2pz -0.132648 0.158080 0.090362 -0.848621 -0.610189 0.014784 5C 2px 0.691184 0.645134 -0.060330 -0.330334 -1.484099 0.525992 5C 2py 0.009616 -0.570213 -0.263190 0.933772 0.912198 -0.266519 5C 3pz 0.593790 0.238161 0.031988 -1.371700 -1.399240 0.044982 5C 3px 0.317443 0.328149 -0.325119 -0.749027 -1.221339 0.072490 5C 3py -0.646168 -0.193815 0.259636 1.651928 2.069783 0.031713 5C 1dz2 -0.008318 0.008062 -0.032661 0.008016 -0.032620 -0.041754 5C 1dxz -0.008683 0.018420 0.031846 0.012869 0.003581 -0.024220 5C 1dyz 0.007531 -0.013223 -0.026384 -0.033323 -0.006026 -0.000950 5C 1dx2y2 0.003445 -0.043051 -0.049513 0.014498 -0.002770 -0.040920 5C 1dxy 0.033305 -0.004334 -0.056677 -0.016422 -0.008239 -0.010431 5C 2dz2 -0.114106 0.057195 -0.089533 0.375438 0.537000 0.186491 5C 2dxz 0.203273 0.020477 -0.251749 0.161244 -0.068988 -0.039652 5C 2dyz 0.187133 0.717999 -0.456613 -0.286163 -0.664170 0.078039 5C 2dx2y2 0.589805 0.140308 0.204972 -0.478874 -0.634426 0.270972 5C 2dxy -0.531462 -0.031130 0.116788 -0.192756 0.137605 -0.281709 5C 1f0 0.010202 -0.012058 0.026514 0.042872 0.017565 0.004806 5C 1f+1 -0.032535 0.023706 -0.007266 0.032933 0.018698 -0.002239 5C 1f-1 -0.001825 -0.043921 0.004690 0.035161 0.015214 -0.036903 5C 1f+2 -0.049185 -0.038328 0.074723 0.059060 0.070774 0.017881 5C 1f-2 -0.016937 -0.056294 0.079874 0.029018 0.044707 -0.032306 5C 1f+3 -0.025856 0.021641 -0.050660 -0.005761 -0.004436 -0.022150 5C 1f-3 -0.024152 -0.021935 0.030197 -0.002813 0.003322 -0.009940 6C 1s -0.007158 0.004936 -0.016388 -0.004826 0.023908 -0.001505 6C 2s -0.021616 0.010936 -0.053691 -0.015470 0.080440 -0.005177 6C 3s -0.073940 -0.049004 1.391576 0.046224 -0.840603 -0.098138 6C 4s 1.377709 -0.285541 -6.501284 0.363178 1.964837 0.811607 6C 5s 0.652784 -0.059505 -2.688191 -1.584343 -0.440980 0.067800 6C 1pz 0.028029 0.031181 -0.073311 -0.037618 0.041970 -0.017928 6C 1px -0.045543 0.001297 0.116446 -0.035416 -0.097747 0.010700 6C 1py 0.028030 -0.076833 0.071159 0.081247 -0.033500 -0.035845 6C 2pz -0.361415 0.155489 0.192565 -0.628365 0.738966 -0.140609 6C 2px -0.661427 0.403236 -1.186029 0.133256 1.623971 -0.511894 6C 2py 0.352869 -0.261516 0.035910 0.499235 -1.155120 0.378617 6C 3pz -0.463997 0.530647 -0.235396 -0.701281 1.554281 -0.080232 6C 3px -0.264622 0.487880 -0.648785 -0.288384 1.279784 -0.117035 6C 3py 0.844459 -0.750423 0.538614 0.815554 -2.128489 0.009889 6C 1dz2 0.011636 -0.018166 0.018916 0.010039 -0.028805 -0.056028 6C 1dxz -0.004821 0.033204 -0.013465 -0.002924 0.004806 -0.010892 6C 1dyz 0.015078 -0.018404 0.024952 0.021451 -0.010690 0.001466 6C 1dx2y2 0.011309 -0.032613 0.022683 0.003543 0.012649 -0.051924 6C 1dxy 0.028601 -0.051111 0.027041 0.012782 -0.000239 -0.000836 6C 2dz2 -0.165338 0.221521 0.012710 -0.300014 0.578124 0.024241 6C 2dxz 0.091638 -0.089524 0.325124 -0.102680 0.008593 0.003491 6C 2dyz 0.057232 -0.186709 0.972915 0.106065 -0.677758 -0.007371 6C 2dx2y2 0.548013 -0.396750 -0.001238 0.178161 -0.750011 0.318348 6C 2dxy -0.360350 0.311528 -0.231765 0.284101 0.104072 -0.198796 6C 1f0 -0.004521 -0.007245 0.032088 0.035930 -0.018687 -0.004580 6C 1f+1 0.044306 -0.020533 -0.020908 0.021191 -0.025111 0.016393 6C 1f-1 -0.015329 -0.019096 0.030355 0.008023 -0.018150 0.040191 6C 1f+2 0.041773 -0.055565 0.071452 0.048732 -0.063382 -0.014775 6C 1f-2 -0.002600 -0.029411 0.103699 0.005723 -0.037844 0.021020 6C 1f+3 0.029556 -0.018339 -0.069713 -0.014852 -0.006213 0.029379 6C 1f-3 -0.006992 -0.026569 0.037031 -0.007160 0.004768 0.006494 7C 1s 0.012795 0.003973 -0.003790 0.008950 -0.009823 0.000015 7C 2s 0.043346 0.007565 -0.012208 0.027408 -0.030873 0.001878 7C 3s -0.174513 0.139417 0.713679 -0.400612 0.336316 -0.161632 7C 4s -0.649706 -1.363052 -3.959011 1.178381 -0.652488 0.966680 7C 5s -0.874239 -0.334363 -1.909365 2.788900 0.251088 -0.830109 7C 1pz -0.020939 0.048169 -0.049883 0.143852 -0.085440 -0.146998 7C 1px 0.118924 -0.024068 0.008015 0.008428 -0.019816 0.044639 7C 1py 0.043309 0.060400 -0.057704 0.066583 -0.008168 -0.020097 7C 2pz 0.435258 0.312923 0.641590 0.289078 -0.580165 0.467136 7C 2px 0.008902 0.048428 0.115140 -0.127201 0.734620 -0.220389 7C 2py 0.190642 0.115552 0.465699 0.015494 -0.225913 0.075640 7C 3pz 0.822960 0.644610 0.172132 1.552598 -1.847218 -1.275335 7C 3px 0.170095 0.106468 0.016964 0.360684 -0.233948 -0.285603 7C 3py 0.567764 0.431807 -0.071492 0.863493 -1.135399 -0.667369 7C 1dz2 -0.027470 -0.003419 0.025686 0.016507 -0.039605 -0.038066 7C 1dxz 0.007692 0.026919 0.007421 0.012222 -0.000951 -0.021558 7C 1dyz -0.007266 0.048181 -0.011395 0.027072 -0.027478 0.028055 7C 1dx2y2 0.013325 -0.040669 0.019371 -0.002909 -0.005175 -0.041417 7C 1dxy 0.033661 0.002360 0.000411 0.012434 -0.005095 -0.001662 7C 2dz2 0.210238 0.213116 0.050574 0.138659 0.023431 -0.056274 7C 2dxz -0.240950 -0.095369 0.246586 -0.024501 -0.488218 0.174555 7C 2dyz -0.041568 -0.141537 -0.143729 0.017213 -0.157297 0.138300 7C 2dx2y2 -0.203640 -0.143965 -0.446808 0.006409 0.080251 0.093263 7C 2dxy -0.393455 -0.233497 -0.303472 0.209837 -0.291092 0.267494 7C 1f0 0.015402 0.015462 -0.021234 0.029301 -0.006995 -0.048553 7C 1f+1 -0.041516 -0.024348 -0.034820 0.003603 -0.012019 0.015051 7C 1f-1 -0.014611 0.020802 -0.050361 0.087839 -0.048199 -0.034205 7C 1f+2 -0.014454 -0.013123 0.053935 -0.035457 -0.033237 -0.020265 7C 1f-2 -0.013536 -0.006983 -0.021570 0.027054 -0.032110 -0.010351 7C 1f+3 -0.022215 -0.017976 -0.006789 0.007597 -0.018280 0.035964 7C 1f-3 -0.054508 -0.014820 -0.028705 -0.005148 -0.007174 0.014504 8C 1s 0.002693 -0.006284 0.003469 0.004650 -0.010530 0.001751 8C 2s 0.007336 -0.015453 0.005306 0.002361 -0.034220 -0.003572 8C 3s -0.064018 0.125008 -0.319279 -0.023521 0.606161 0.049444 8C 4s 0.457177 -0.924530 2.795896 1.297417 -3.020978 0.490825 8C 5s 0.366687 -0.281391 1.810758 1.794762 -1.454847 0.416813 8C 1pz 0.012564 -0.056543 0.092223 0.015365 -0.102198 0.057765 8C 1px -0.035849 0.031429 0.100289 0.031276 -0.064793 -0.002135 8C 1py -0.022591 0.057219 -0.127682 -0.108124 0.153873 -0.011425 8C 2pz -0.067450 0.087779 -0.579247 0.107495 0.677611 -0.217761 8C 2px -0.106736 0.133319 -1.082206 -0.284486 0.849088 0.047062 8C 2py -0.026360 -0.119653 0.821878 0.472470 -1.236923 -0.199584 8C 3pz -0.202158 0.262216 -0.431731 -0.567668 0.677897 -0.120555 8C 3px -0.010623 0.169916 -0.344262 -0.104286 0.174224 0.014589 8C 3py 0.228723 -0.382603 0.622726 0.427112 -0.795285 0.141499 8C 1dz2 0.002068 0.002329 -0.012916 -0.023906 -0.002763 0.021041 8C 1dxz -0.084822 0.104198 -0.066716 -0.045591 0.053080 -0.022913 8C 1dyz -0.028325 0.047710 0.015811 -0.026466 0.036132 -0.022393 8C 1dx2y2 -0.018670 -0.001437 0.038478 0.042244 -0.019859 0.017069 8C 1dxy 0.044883 -0.110600 0.069273 0.099682 -0.094049 0.032692 8C 2dz2 0.002810 0.036794 -0.151825 -0.123689 0.172928 0.029222 8C 2dxz 0.340691 -0.374253 0.409162 0.169906 -0.450671 0.127319 8C 2dyz 0.085034 -0.032400 -0.601448 -0.082702 0.386273 0.018880 8C 2dx2y2 0.076650 -0.002237 -0.200870 -0.198683 0.282914 0.066833 8C 2dxy -0.177229 0.368202 -0.520870 -0.371847 0.670247 -0.129298 8C 1f0 0.001283 0.052007 -0.052391 -0.079991 0.053797 -0.030710 8C 1f+1 -0.001230 -0.004484 -0.011327 -0.017172 0.019941 0.002036 8C 1f-1 -0.025090 0.023883 -0.028095 -0.015112 -0.002502 0.019967 8C 1f+2 0.009405 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0.000758 -0.013790 0.016324 0.003378 2C 3s -0.089464 -0.277857 -0.007130 0.346282 -0.220910 0.122719 2C 4s 0.821275 0.583478 0.072614 -0.623303 1.042490 -2.020472 2C 5s 3.514777 -2.685524 -2.331122 2.509699 2.072148 -3.720340 2C 1pz -0.086225 -0.046291 0.006640 -0.001378 -0.128567 0.091896 2C 1px 0.001092 -0.019002 0.002206 -0.006242 -0.043098 0.048567 2C 1py -0.091621 -0.026402 0.051570 0.008420 -0.072888 0.125410 2C 2pz 0.241596 0.305474 0.139422 -0.764896 0.568580 -0.667198 2C 2px 0.020009 0.243486 0.181396 0.063002 0.337536 -0.163792 2C 2py 0.459631 0.186515 -0.368678 -0.553730 0.231384 -0.666596 2C 3pz 0.857097 -0.495241 -0.532803 0.365121 0.614055 -1.191730 2C 3px 0.137503 -0.130001 -0.106563 0.038493 -0.339267 0.179014 2C 3py 0.466265 -0.207159 -0.035915 0.501707 0.372781 -0.396216 2C 1dz2 -0.013189 0.006251 0.021287 -0.025251 -0.005325 0.049506 2C 1dxz -0.044814 -0.004328 -0.043737 -0.048609 -0.082798 0.033392 2C 1dyz -0.011063 0.016433 0.001876 -0.033769 -0.023801 0.035256 2C 1dx2y2 0.010493 -0.024199 -0.060064 -0.003217 0.000966 -0.012715 2C 1dxy -0.018612 0.020910 0.031946 0.038134 0.023851 -0.031349 2C 2dz2 0.022877 0.058800 0.068500 -0.154301 0.117261 -0.209713 2C 2dxz 0.131327 0.105220 0.178480 0.021687 0.424445 -0.229210 2C 2dyz 0.246676 0.074862 -0.115208 -0.205461 0.226801 -0.441157 2C 2dx2y2 -0.060765 -0.034703 0.215593 0.153229 -0.088105 0.125906 2C 2dxy 0.101281 -0.010130 -0.075421 -0.079946 0.028477 -0.028264 2C 1f0 -0.006357 -0.012107 -0.025230 -0.006410 0.023420 -0.014309 2C 1f+1 0.026087 0.007487 -0.019621 0.040137 0.021654 -0.053185 2C 1f-1 -0.008143 0.015284 0.008029 -0.057838 -0.016387 -0.013097 2C 1f+2 -0.050153 0.002810 -0.013355 -0.074078 -0.055519 0.113502 2C 1f-2 -0.025611 0.003196 -0.007994 -0.026381 -0.039167 0.019388 2C 1f+3 -0.016938 -0.007534 -0.042706 -0.046445 -0.046640 0.026829 2C 1f-3 -0.014893 0.024279 0.021192 -0.040579 -0.003276 0.042415 3C 1s -0.003661 -0.000130 -0.002766 0.002008 0.002154 -0.001192 3C 2s -0.000245 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0.021912 3C 1dx2y2 -0.063361 -0.024486 -0.004858 -0.035575 0.042455 -0.021544 3C 1dxy -0.071907 0.086868 0.020396 0.008077 0.047432 -0.060925 3C 2dz2 0.019768 -0.118015 -0.108911 -0.105775 -0.106068 0.078956 3C 2dxz -0.145423 0.023898 -0.237262 -0.192330 -0.062742 -0.345831 3C 2dyz 0.206510 0.271664 0.063661 0.206712 -0.068531 -0.032525 3C 2dx2y2 0.171344 0.174400 0.011261 0.065166 -0.223066 0.108883 3C 2dxy 0.299185 -0.183807 -0.004136 -0.036651 -0.209919 0.311018 3C 1f0 -0.084846 0.056277 0.005483 -0.012362 0.039790 -0.038229 3C 1f+1 0.007432 -0.010724 0.013894 0.017100 0.009965 0.004498 3C 1f-1 0.010956 0.016402 -0.006850 -0.039783 -0.000870 -0.003592 3C 1f+2 0.029926 -0.034137 -0.003656 -0.001355 -0.012545 0.078954 3C 1f-2 0.065594 -0.048678 -0.014634 0.061606 -0.030208 0.072320 3C 1f+3 0.018328 -0.041373 -0.013341 0.004556 -0.007751 0.030931 3C 1f-3 0.020005 -0.014858 0.023709 0.026721 0.022524 0.066234 4C 1s -0.005463 -0.009105 -0.002431 0.009073 -0.010111 0.017585 4C 2s 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0.354141 3C 3pz 0.361088 -0.935050 -0.432207 -0.378298 0.206608 0.170807 3C 3px 0.354180 0.235866 -0.102729 -0.032633 -0.153152 0.036515 3C 3py -0.288147 0.878370 0.353721 0.551044 -0.398468 -0.172471 3C 1dz2 -0.008698 0.029652 -0.003744 0.037858 -0.027031 -0.020304 3C 1dxz 0.022041 0.021816 -0.024235 0.008223 -0.012271 -0.002325 3C 1dyz -0.043959 0.036064 0.029100 0.019159 0.019678 -0.019211 3C 1dx2y2 -0.018669 -0.023652 -0.045018 0.016138 0.005850 0.033757 3C 1dxy 0.012877 0.006193 -0.041233 0.035279 -0.046436 0.006491 3C 2dz2 -0.023620 -0.045585 0.066857 -0.026726 0.040835 -0.047326 3C 2dxz -0.464616 0.039579 0.114413 0.193213 0.114925 -0.115124 3C 2dyz 0.338725 -0.032954 -0.126054 -0.043765 0.044748 0.147027 3C 2dx2y2 0.302702 -0.073301 0.038366 -0.176613 0.061296 0.010818 3C 2dxy 0.326354 -0.156784 0.146836 -0.311560 0.163731 0.046042 3C 1f0 0.054456 -0.012626 -0.059714 -0.007554 -0.027402 0.042890 3C 1f+1 -0.032533 0.037110 0.001996 0.037409 -0.038307 -0.003153 3C 1f-1 0.046977 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-0.088757 -0.645603 6C 3pz -0.215983 -0.788885 -1.614902 0.187117 0.485990 0.120016 6C 3px 0.052911 -0.320386 -0.864172 0.583075 -0.188212 -1.115212 6C 3py 0.349083 1.197259 2.052536 -0.455101 -0.696950 0.165949 6C 1dz2 0.015216 0.003793 0.021776 -0.043389 0.004901 0.054789 6C 1dxz 0.010866 0.064563 0.048274 -0.026973 0.014825 -0.003277 6C 1dyz -0.006114 -0.054286 -0.076716 0.014753 0.036046 -0.023949 6C 1dx2y2 -0.003780 -0.020223 -0.031513 0.015963 0.026861 -0.039491 6C 1dxy -0.028362 -0.044820 -0.029735 -0.019314 0.021624 0.009474 6C 2dz2 0.178840 -0.016830 0.474933 -0.159763 0.178788 -0.210189 6C 2dxz 0.251485 -0.290466 -0.329567 0.396149 0.232194 0.096408 6C 2dyz -0.320156 -0.004730 -0.246888 0.118494 0.006071 0.202913 6C 2dx2y2 -0.528533 0.086853 -0.140976 0.002795 -0.097855 -0.006136 6C 2dxy -0.045508 0.333991 0.160048 -0.165862 -0.320885 0.056013 6C 1f0 0.017472 0.009810 0.007626 -0.015453 -0.004764 0.008846 6C 1f+1 -0.000088 0.016778 -0.028402 -0.039719 -0.015518 0.037400 6C 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0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.010427 0.006758 0.000905 0.004216 0.001190 0.004629 0Cr 2s 0.010470 0.001026 -0.001103 0.001815 -0.001876 0.003030 0Cr 3s 0.169697 0.099385 0.011230 0.064283 0.014041 0.072589 0Cr 4s -0.235132 -0.140639 0.003476 -0.075749 0.004968 -0.078803 0Cr 5s 0.135694 1.105525 -0.137158 0.109685 0.017180 -0.215815 0Cr 6s 0.018649 -0.272928 0.050142 0.135322 0.020921 -0.000944 0Cr 1pz 0.045148 -0.012183 -0.002389 0.024907 0.011782 -0.005310 0Cr 1px -0.026021 -0.008013 -0.005823 0.008808 -0.001370 -0.015396 0Cr 1py -0.005643 -0.023817 0.000910 -0.029800 0.008105 0.023044 0Cr 2pz -0.192977 0.055838 0.005794 -0.104894 -0.044530 0.020840 0Cr 2px 0.118142 0.030218 0.021806 -0.041797 0.006770 0.065162 0Cr 2py 0.026795 0.097237 -0.001324 0.128492 -0.033331 -0.093144 0Cr 3pz 0.392928 -0.152304 0.055077 0.210604 0.019548 -0.017686 0Cr 3px -0.329267 -0.014447 -0.008296 0.132439 -0.032994 -0.131536 0Cr 3py -0.089608 -0.147653 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0.022147 -0.001562 -0.032474 -0.013909 -0.049571 0.012795 2C 1dx2y2 -0.036884 -0.002337 0.054752 -0.017286 -0.014264 0.020117 2C 1dxy 0.007242 0.034415 -0.017844 0.022723 0.015388 -0.021627 2C 2dz2 -0.076049 -0.120949 -0.210085 -0.138014 0.054536 -0.194350 2C 2dxz -0.045061 0.057056 0.133834 0.215293 0.813789 -0.209038 2C 2dyz -0.058732 -0.108554 0.177646 -0.157760 0.343608 -0.365896 2C 2dx2y2 0.135433 0.069973 -0.285381 0.183686 -0.162127 0.206909 2C 2dxy -0.002180 -0.009151 0.139744 0.001959 0.069467 -0.007714 2C 1f0 -0.021535 0.003854 0.054538 0.006273 0.007792 0.023471 2C 1f+1 0.016271 0.031205 0.034372 0.019562 -0.006096 0.011455 2C 1f-1 -0.023010 -0.017319 0.023470 -0.032442 0.052595 -0.048353 2C 1f+2 -0.021769 -0.066976 0.014860 -0.048570 0.030060 -0.014656 2C 1f-2 -0.001500 -0.009739 -0.014894 -0.013536 -0.041744 -0.007384 2C 1f+3 -0.024796 -0.026441 -0.003440 -0.037302 -0.057525 -0.001994 2C 1f-3 0.010339 -0.046309 -0.001143 -0.015568 0.078522 -0.017619 3C 1s 0.002485 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-0.057034 3C 1dyz -0.017236 0.014758 0.000784 0.034289 -0.029618 0.019445 3C 1dx2y2 -0.024910 0.018441 -0.020370 -0.023619 0.000584 0.048545 3C 1dxy 0.000814 0.019582 -0.055333 -0.006387 0.012877 0.042256 3C 2dz2 -0.009642 -0.031145 -0.047176 0.134436 0.086656 0.055624 3C 2dxz 0.134642 0.180798 -0.370807 -0.002095 -0.001829 0.619845 3C 2dyz 0.020763 0.095014 -0.101784 -0.112607 -0.050933 -0.071800 3C 2dx2y2 0.045440 0.004404 -0.030934 0.119811 0.111273 -0.334076 3C 2dxy 0.047187 -0.235181 0.226691 0.109670 0.080385 -0.543402 3C 1f0 0.012600 0.008545 -0.049867 -0.027573 0.045137 -0.049900 3C 1f+1 -0.005223 0.020176 -0.003411 -0.003909 -0.016300 0.020765 3C 1f-1 0.034266 -0.019489 -0.004889 -0.019493 0.022048 -0.060324 3C 1f+2 -0.000254 -0.013030 0.027488 0.015821 -0.012116 -0.019713 3C 1f-2 -0.018838 0.028643 -0.000718 0.066773 -0.029458 0.050977 3C 1f+3 0.012874 0.013671 -0.028512 0.041904 -0.005006 0.063401 3C 1f-3 -0.029756 -0.029457 0.063858 0.016052 -0.014417 -0.024984 4C 1s 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-0.056975 0.014026 4C 1dyz -0.005405 0.041031 -0.025582 0.007048 -0.053279 0.043664 4C 1dx2y2 0.001139 0.007743 0.012056 0.011914 0.060485 -0.021800 4C 1dxy -0.010367 -0.015908 0.031658 -0.009850 -0.041515 -0.007372 4C 2dz2 0.223316 0.169541 -0.261979 0.368189 -0.331160 0.637903 4C 2dxz 0.269384 -0.010171 0.295480 0.201875 0.283288 0.029986 4C 2dyz 0.274081 0.184607 0.309777 0.248368 -0.335663 0.223002 4C 2dx2y2 -0.403227 -0.032818 0.133921 -0.303975 -0.130479 -0.270519 4C 2dxy 0.061511 0.122224 0.015152 0.357644 0.595802 -0.129342 4C 1f0 -0.020357 -0.025564 0.011652 0.000900 -0.001996 0.056174 4C 1f+1 0.008180 0.019454 0.035581 0.016199 0.034604 0.010351 4C 1f-1 -0.010636 -0.001690 -0.017240 0.004702 -0.008477 0.004980 4C 1f+2 -0.047748 -0.005413 0.011495 -0.019686 -0.028495 0.035390 4C 1f-2 0.019861 0.033948 0.021671 0.017827 0.043388 -0.022068 4C 1f+3 -0.005551 0.020047 -0.003317 -0.004682 -0.003799 0.006580 4C 1f-3 -0.024086 -0.010638 -0.008170 -0.005830 0.006343 -0.033566 5C 1s -0.000548 0.010818 -0.010812 -0.009912 0.001468 -0.004777 5C 2s -0.001450 0.037444 -0.038588 -0.031870 0.002286 -0.009614 5C 3s 0.105348 -0.274911 0.418250 0.418394 -0.050231 0.059952 5C 4s -0.662133 -0.235521 -0.730817 -1.283287 0.506240 -0.921741 5C 5s -0.939684 0.128043 0.698254 0.177126 -0.080309 1.618640 5C 1pz -0.069740 -0.079043 0.076180 0.066251 0.073872 -0.200633 5C 1px 0.227954 -0.161625 -0.002390 -0.149043 0.001310 -0.064899 5C 1py 0.025874 0.122303 -0.163410 -0.022818 -0.034506 0.251974 5C 2pz 0.007990 0.146435 -0.434651 -0.409309 0.100180 0.824185 5C 2px -0.368696 0.604599 0.006615 0.240346 -0.294142 0.995907 5C 2py 0.090594 -0.294661 0.791227 0.306818 -0.233771 -1.197121 5C 3pz -0.037491 -0.377562 -0.726835 -1.011412 1.390988 -0.709261 5C 3px 0.658113 -0.680848 -0.393693 -0.969752 0.692961 0.367421 5C 3py -0.062993 0.636188 0.791071 1.504296 -1.592640 0.717584 5C 1dz2 0.043513 -0.028804 0.002016 -0.013551 -0.011229 -0.019753 5C 1dxz -0.025343 -0.017030 0.033677 0.024043 0.049521 -0.050082 5C 1dyz -0.031033 0.002458 -0.000015 0.052140 -0.022333 0.008834 5C 1dx2y2 -0.012869 0.037989 -0.045179 0.024292 -0.013807 0.029761 5C 1dxy 0.021924 0.034253 -0.055342 0.017205 0.009695 0.051123 5C 2dz2 0.101362 -0.120384 -0.116667 0.357768 0.424198 -0.490417 5C 2dxz -0.032252 0.356991 -0.058702 0.028739 -0.022487 -0.439879 5C 2dyz -0.026289 0.058266 0.155667 0.159997 -0.351250 0.630781 5C 2dx2y2 -0.172004 0.074443 -0.029128 0.052467 -0.236888 1.124950 5C 2dxy -0.143496 -0.421828 0.369705 -0.155134 -0.065740 0.067159 5C 1f0 -0.001535 0.014116 -0.010270 0.011401 -0.005893 0.031214 5C 1f+1 -0.025983 0.020879 -0.018756 0.024034 0.029081 -0.007463 5C 1f-1 0.043993 0.020070 0.002217 -0.027958 -0.048746 0.029476 5C 1f+2 -0.022082 0.023991 0.003098 0.009639 -0.021071 0.027497 5C 1f-2 -0.042005 -0.023683 0.030609 0.019500 -0.005868 -0.013408 5C 1f+3 0.004577 0.026895 -0.006255 -0.012883 -0.014186 -0.000107 5C 1f-3 -0.006730 0.014113 -0.008895 0.004854 0.005594 -0.008256 6C 1s 0.004298 -0.003915 -0.009204 -0.003013 0.009414 0.005649 6C 2s 0.015250 -0.010635 -0.033267 -0.009585 0.028618 0.012931 6C 3s -0.051789 0.252529 0.389347 0.122367 -0.346977 -0.107604 6C 4s -0.479163 -1.406632 -0.681065 -0.471453 1.155767 1.057112 6C 5s 0.116908 -0.361763 0.046107 0.114410 -0.318495 -1.727997 6C 1pz -0.024172 0.089613 -0.122889 0.037727 -0.007314 -0.182068 6C 1px 0.206431 -0.226778 -0.009489 -0.037672 -0.109382 -0.112978 6C 1py -0.019325 -0.114012 0.134637 0.036880 0.012743 0.248618 6C 2pz 0.284774 -0.073831 0.561619 0.143126 -0.216507 0.792911 6C 2px -0.397129 0.273185 0.262939 -0.049094 0.450219 1.025440 6C 2py -0.162458 0.208111 -0.715025 -0.413447 0.202240 -1.190564 6C 3pz 0.471230 0.446819 0.457933 1.057570 -1.324147 -0.769135 6C 3px 0.987279 -0.531230 0.471785 0.473485 -0.865441 0.195717 6C 3py -0.767035 -0.506652 -0.675350 -1.127164 1.691754 0.856239 6C 1dz2 -0.009519 0.012885 -0.008490 0.023521 0.004674 0.026178 6C 1dxz 0.031798 -0.043773 0.032575 -0.020993 0.022044 0.040431 6C 1dyz 0.005783 -0.002640 0.012762 -0.008218 -0.057243 -0.012366 6C 1dx2y2 0.047915 -0.012288 -0.041499 -0.009098 -0.023829 -0.031119 6C 1dxy 0.018492 0.059657 -0.039887 -0.038982 -0.010270 -0.043828 6C 2dz2 0.055748 0.170026 0.243525 -0.432401 0.027179 0.437409 6C 2dxz 0.105534 -0.037251 0.035308 -0.097142 -0.023136 0.438387 6C 2dyz 0.119784 0.068866 -0.044120 0.306165 -0.336243 -0.643242 6C 2dx2y2 0.048262 -0.044704 -0.231169 0.142685 -0.247377 -1.135260 6C 2dxy -0.320271 -0.087267 0.218171 0.221688 0.063926 -0.076696 6C 1f0 -0.000766 -0.012768 -0.000537 0.004943 0.009892 0.037462 6C 1f+1 -0.020151 0.004142 -0.014839 0.041556 -0.003286 -0.001061 6C 1f-1 -0.021615 -0.011510 0.047148 -0.057881 0.006562 0.016545 6C 1f+2 -0.015477 -0.016346 -0.005832 -0.003744 0.019739 0.022178 6C 1f-2 -0.008618 0.070261 -0.016269 -0.015650 0.013442 -0.003845 6C 1f+3 -0.027074 -0.003339 0.027514 -0.015772 -0.000665 -0.008480 6C 1f-3 -0.006298 -0.018236 -0.007854 0.018054 0.000228 -0.015184 7C 1s 0.004013 -0.005915 -0.000548 0.002810 -0.015479 -0.004414 7C 2s 0.013512 -0.019117 0.002446 0.005763 -0.047249 -0.013335 7C 3s -0.158349 0.285914 -0.033730 -0.124530 0.649202 0.167984 7C 4s 0.424971 -1.014062 -0.215817 0.700117 -2.691286 -0.689986 7C 5s -0.046105 0.739305 0.648186 0.342619 0.338462 0.644175 7C 1pz 0.035359 0.016981 0.185859 -0.039345 0.180772 0.098976 7C 1px -0.021902 -0.206958 0.035910 -0.013318 0.030057 0.091616 7C 1py -0.004673 -0.037332 0.124268 -0.067726 0.071626 0.039876 7C 2pz -0.330605 0.347422 -0.864484 0.153859 -0.852858 -0.720741 7C 2px 0.123039 -0.073636 -0.528930 -0.074359 -0.273684 -0.530465 7C 2py -0.123219 -0.020858 -0.659842 0.253565 -0.473808 -0.480567 7C 3pz -0.684562 0.561553 -0.199718 -1.024329 1.910233 0.447841 7C 3px 0.358450 -0.903784 -0.188904 -0.368237 0.019907 -0.091430 7C 3py -0.362475 -0.037260 -0.139722 -0.701729 0.974844 0.074235 7C 1dz2 0.025978 0.003965 -0.050671 0.062146 -0.020872 0.002817 7C 1dxz 0.007173 -0.045780 -0.075205 0.024533 -0.020153 0.000505 7C 1dyz 0.004607 -0.015728 -0.058442 0.014892 -0.057782 -0.028111 7C 1dx2y2 0.032353 -0.004445 0.019183 -0.036427 0.036474 0.019448 7C 1dxy -0.019818 -0.046152 0.010235 0.041444 -0.020845 0.010696 7C 2dz2 -0.090591 0.283077 -0.312158 -0.016230 -0.680842 -0.570722 7C 2dxz -0.059517 0.227439 0.414793 -0.172663 -0.031533 -0.045208 7C 2dyz -0.031559 0.006011 0.019098 0.348587 -0.453440 -0.226652 7C 2dx2y2 -0.010106 -0.386711 0.005777 0.163108 0.230477 0.256432 7C 2dxy 0.223887 0.209897 0.380949 -0.598478 0.137282 0.121168 7C 1f0 0.051957 -0.000590 -0.007305 0.021647 0.028407 0.048108 7C 1f+1 -0.015329 -0.024920 -0.038115 0.014300 -0.007633 0.017132 7C 1f-1 0.002567 0.007107 0.014463 0.004312 0.014661 0.001790 7C 1f+2 0.033443 0.009599 0.007854 -0.004107 0.023743 0.032178 7C 1f-2 -0.035676 -0.048972 -0.037066 0.017348 -0.024930 -0.011871 7C 1f+3 -0.023493 0.008126 0.011460 -0.007565 -0.001700 0.004584 7C 1f-3 -0.002091 0.031342 0.004377 0.008381 -0.010423 -0.036409 8C 1s -0.002519 -0.000683 0.001762 -0.006681 0.009587 0.012510 8C 2s -0.003050 0.004157 0.003922 -0.020246 0.015592 0.022049 8C 3s 0.013528 -0.065106 -0.011494 0.179327 -0.062520 0.050734 8C 4s -0.359418 0.144815 -0.356480 -0.366691 0.615560 -0.665613 8C 5s -1.455260 -0.681374 -0.343359 -1.070353 2.432534 2.481121 8C 1pz -0.028475 0.017734 0.042812 -0.124903 0.086319 0.097620 8C 1px -0.000721 -0.009215 -0.011175 -0.038007 0.052852 0.042714 8C 1py 0.045838 0.042003 0.002935 0.023912 -0.117488 -0.138311 8C 2pz 0.040225 -0.183171 -0.095687 0.417398 0.097045 0.707709 8C 2px -0.137081 -0.344400 0.558412 0.102584 0.111111 0.848359 8C 2py -0.089152 -0.005227 -0.289792 0.338427 -0.116906 -0.866686 8C 3pz 0.338439 0.075968 0.186400 0.158115 -0.421339 -0.079274 8C 3px -0.150060 0.097244 0.043063 0.378449 -0.145845 -0.474116 8C 3py -0.319763 0.063095 -0.226147 -0.294062 0.559944 0.122253 8C 1dz2 -0.016626 0.002187 0.037708 -0.031753 -0.020370 -0.004794 8C 1dxz 0.005109 -0.025562 0.066274 -0.011227 -0.009440 0.052344 8C 1dyz 0.031663 0.002518 -0.004167 0.010608 -0.041915 -0.015337 8C 1dx2y2 -0.015403 0.026672 -0.009279 -0.024241 0.008787 -0.036735 8C 1dxy -0.027771 0.015689 -0.029522 -0.038217 0.001970 -0.048623 8C 2dz2 0.049430 0.065776 0.023990 -0.106647 -0.035380 -0.067854 8C 2dxz 0.104347 0.159403 -0.394791 -0.086065 -0.052845 -0.607660 8C 2dyz 0.019192 -0.086668 -0.092454 0.031689 0.066637 0.076495 8C 2dx2y2 0.106511 -0.073391 0.066939 -0.090439 0.016088 0.304712 8C 2dxy 0.032078 -0.066242 0.263869 0.026112 0.025489 0.546648 8C 1f0 0.040053 -0.020039 0.002266 0.059555 -0.038025 -0.053513 8C 1f+1 0.005548 -0.007743 0.011728 -0.005716 0.011418 0.019453 8C 1f-1 -0.005024 -0.001015 0.009476 0.003468 -0.031979 -0.068041 8C 1f+2 0.008735 -0.015682 -0.026796 -0.008062 0.018591 -0.022477 8C 1f-2 -0.032771 -0.004337 -0.000776 -0.004461 0.065725 0.060946 8C 1f+3 0.000301 -0.047049 0.006887 0.022532 0.040872 0.065563 8C 1f-3 0.018016 0.014945 -0.061336 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0.049200 2C 2dxz -0.797691 -0.293673 -0.001700 -0.108837 0.145551 0.015558 2C 2dyz -0.605178 0.008932 -0.141867 0.176580 -0.022487 -0.028121 2C 2dx2y2 0.503690 -0.184257 0.425440 -0.059530 -0.062214 -0.188687 2C 2dxy 0.019939 -0.008840 -0.134756 -0.175081 -0.032669 -0.001666 2C 1f0 -0.012808 -0.001816 -0.101624 -0.050146 0.014200 0.018101 2C 1f+1 0.010462 -0.026453 -0.023649 -0.011550 0.001011 -0.006793 2C 1f-1 -0.113999 0.023328 -0.014386 0.019627 -0.002034 0.012345 2C 1f+2 -0.030749 0.087017 -0.070165 0.019525 0.002935 0.071940 2C 1f-2 0.021430 0.042148 -0.016486 0.010255 0.005717 -0.025407 2C 1f+3 0.028123 0.066561 -0.061148 -0.011460 0.020358 -0.013326 2C 1f-3 -0.047363 0.019806 -0.013344 0.014955 0.018412 0.057055 3C 1s 0.005307 0.004534 -0.001670 0.001765 0.001632 0.003742 3C 2s 0.014392 0.002601 -0.008405 -0.002498 0.005150 0.003331 3C 3s -0.046907 0.050064 0.176750 -0.003411 0.045373 0.086411 3C 4s -0.399627 0.250287 -0.526965 0.567779 -0.664755 -0.339541 3C 5s 0.724377 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0.051575 -0.071765 3C 2dxz -0.221135 -0.064848 0.100515 -0.175395 0.331841 -0.189975 3C 2dyz -0.011604 0.229090 0.020245 0.059042 0.057875 0.173079 3C 2dx2y2 0.191072 0.221692 0.074384 0.127158 0.220875 0.269945 3C 2dxy 0.245281 -0.065861 0.209430 -0.225600 0.325857 0.061844 3C 1f0 0.014799 0.046749 -0.034747 0.066910 -0.088586 0.014969 3C 1f+1 -0.006074 -0.009427 -0.019977 -0.019516 -0.010504 -0.008737 3C 1f-1 0.030452 -0.000975 0.044211 -0.039904 0.079081 0.026300 3C 1f+2 0.024008 -0.032537 0.007098 -0.048081 0.009614 -0.007292 3C 1f-2 -0.005340 -0.054316 -0.009621 -0.026771 0.006397 -0.046013 3C 1f+3 -0.025356 -0.042257 -0.003987 0.018079 -0.058754 -0.051402 3C 1f-3 0.001869 -0.008755 -0.011962 0.039408 -0.077930 0.008679 4C 1s 0.009355 -0.010354 0.008813 -0.007329 -0.008050 -0.001015 4C 2s 0.023788 -0.033106 0.026563 -0.023764 -0.024578 0.000240 4C 3s -0.239639 0.295285 -0.170970 0.214945 0.100952 -0.030183 4C 4s 1.417542 -0.680687 0.183040 -0.375087 0.167820 -0.036001 4C 5s 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1f+3 0.029919 -0.017462 -0.003781 0.007293 0.000307 0.009993 1Cr 1f-3 0.011173 -0.020183 0.032955 -0.003661 0.015344 0.011136 2C 1s -0.006248 -0.000972 0.002717 0.004297 -0.000881 0.002445 2C 2s -0.014586 -0.001279 0.000405 0.017425 -0.005669 0.004410 2C 3s 0.144451 0.023576 -0.098604 -0.229151 0.074220 -0.132920 2C 4s -0.747955 -0.249130 1.292581 0.494329 -0.138674 1.080008 2C 5s -0.656728 -0.764501 1.412870 -1.021863 0.623459 -0.468965 2C 1pz 0.078339 0.033588 -0.082321 -0.055628 -0.010174 -0.068752 2C 1px -0.027892 -0.050370 -0.005136 0.138553 -0.057512 -0.035287 2C 1py 0.063207 0.011005 -0.050326 -0.026892 -0.035606 -0.025638 2C 2pz -0.056239 -0.440692 0.702357 0.495460 -0.076781 0.448702 2C 2px 0.272611 0.334123 0.092395 -0.678906 0.395338 0.414689 2C 2py -0.024864 -0.002842 0.327790 0.114834 0.223747 0.068317 2C 3pz -0.082867 -0.213916 0.325202 0.016479 0.155937 -0.082269 2C 3px -0.467816 -0.081728 -0.049839 0.069485 -0.160453 0.443472 2C 3py -0.212521 0.094000 0.033627 -0.023018 0.108205 -0.105895 2C 1dz2 -0.075184 0.005409 0.026786 0.047679 -0.066390 0.012253 2C 1dxz 0.083407 0.051561 -0.042896 -0.076482 0.077085 -0.025182 2C 1dyz -0.032923 -0.026483 0.038824 0.011139 -0.026134 0.038789 2C 1dx2y2 0.025481 -0.008741 0.015934 0.019507 0.010004 -0.009348 2C 1dxy 0.063384 0.009399 -0.001765 0.028134 0.068463 -0.055714 2C 2dz2 0.205514 -0.194281 0.039584 0.139997 0.093449 0.119846 2C 2dxz -0.141070 -0.065052 0.253106 -0.044144 0.012360 0.253829 2C 2dyz 0.110621 0.067638 0.052447 0.072116 0.132228 -0.121415 2C 2dx2y2 -0.002106 0.126881 -0.154882 -0.148565 -0.058889 -0.076892 2C 2dxy -0.335081 -0.017998 0.152619 -0.185331 -0.192893 0.466950 2C 1f0 -0.027717 0.012064 0.025836 -0.012749 0.014036 0.022476 2C 1f+1 -0.030967 0.018232 0.025041 0.028149 -0.001904 0.033951 2C 1f-1 -0.005755 -0.008922 0.020388 0.006065 -0.018700 0.021452 2C 1f+2 -0.004377 -0.017296 -0.038754 0.042888 -0.026912 -0.022941 2C 1f-2 0.021761 0.011588 -0.009493 -0.010925 0.000047 -0.036166 2C 1f+3 0.063586 0.009289 -0.034737 -0.055282 0.036196 -0.061592 2C 1f-3 0.020411 0.007135 -0.025337 0.026078 -0.024632 0.004866 3C 1s -0.004530 -0.003056 0.000449 0.004962 -0.001434 0.001169 3C 2s -0.014868 -0.013135 -0.007712 0.007617 -0.000008 -0.005434 3C 3s 0.243301 0.134281 -0.114536 -0.030916 -0.071117 0.075904 3C 4s -0.795489 -0.319646 1.368611 0.796364 -0.122029 0.603530 3C 5s 0.118601 0.434050 1.607501 1.197234 -0.297430 1.792270 3C 1pz 0.031641 0.024456 -0.052812 0.006299 -0.012490 0.028721 3C 1px -0.028103 -0.125709 -0.107988 0.007091 0.037059 -0.087065 3C 1py -0.090260 -0.012331 0.115223 0.067158 -0.002242 -0.010069 3C 2pz -0.397795 -0.291188 1.016392 -0.489294 0.619660 -0.612412 3C 2px 0.272901 0.762358 0.716470 -0.232044 -0.142724 0.346085 3C 2py 0.382041 0.596048 -0.497102 -0.522923 0.064563 0.131487 3C 3pz -0.126244 0.065235 0.659443 -0.081587 0.294279 -0.011325 3C 3px -0.430685 0.040692 0.026929 -0.083845 0.022560 -0.071217 3C 3py -0.163895 0.130994 0.024637 -0.546150 0.307964 -0.448537 3C 1dz2 0.003547 -0.045529 -0.108303 0.085373 -0.060165 0.059745 3C 1dxz 0.060225 0.087971 0.007580 -0.017340 -0.026910 0.043863 3C 1dyz 0.065432 0.064672 -0.043438 -0.044121 -0.017632 -0.005025 3C 1dx2y2 0.113110 0.020465 -0.035912 0.066622 -0.067071 -0.000210 3C 1dxy -0.061812 -0.056338 0.019370 -0.066067 0.066308 -0.046547 3C 2dz2 -0.161570 0.132078 0.612675 -0.704277 0.595160 -0.578741 3C 2dxz -0.135874 -0.263480 0.025949 0.351410 -0.181407 0.087426 3C 2dyz -0.179563 -0.063822 0.060560 -0.014239 0.079490 0.060610 3C 2dx2y2 -0.267380 0.113933 0.012750 -0.230361 0.135544 0.170673 3C 2dxy 0.527445 -0.071897 -0.942229 0.636094 -0.591508 0.357902 3C 1f0 0.024805 -0.022257 -0.098576 0.089710 -0.083236 0.066475 3C 1f+1 -0.046548 0.005742 0.043580 -0.060582 0.055222 -0.060921 3C 1f-1 0.023349 0.012355 0.000292 -0.020006 0.012466 -0.007249 3C 1f+2 0.013760 -0.021252 -0.052011 -0.012235 0.016854 -0.045336 3C 1f-2 0.005483 -0.043090 -0.081089 -0.005750 -0.018109 -0.030899 3C 1f+3 0.080081 -0.055345 -0.146819 0.070045 -0.074046 0.029468 3C 1f-3 0.062884 0.000512 -0.066654 0.035730 -0.042279 0.042147 4C 1s -0.010568 0.003103 0.006908 -0.000129 0.001539 0.003065 4C 2s -0.031887 0.010472 0.019509 -0.000977 0.005742 0.006644 4C 3s 0.294439 -0.059781 -0.124917 0.032142 -0.036019 -0.011940 4C 4s -0.326952 -0.195110 -0.008383 -0.245615 -0.127540 -0.338695 4C 5s 0.598616 -0.162719 -1.070956 0.542238 -0.896510 0.055527 4C 1pz 0.070706 -0.122188 -0.114143 -0.045883 0.040537 -0.070374 4C 1px 0.071726 0.203546 0.128216 -0.001092 -0.105178 -0.028308 4C 1py 0.069399 0.013393 -0.011891 0.009015 -0.019186 -0.068447 4C 2pz -0.175453 0.185863 0.838189 0.419018 -0.018800 0.655444 4C 2px -0.221360 -0.806846 -0.376962 -0.216919 0.414899 -0.169122 4C 2py -0.163911 -0.279573 0.360714 0.032544 0.132688 0.461564 4C 3pz -0.856795 -0.373342 0.555510 -0.060526 0.022290 -0.009051 4C 3px 0.221868 -0.026949 0.119826 0.483376 0.005839 -0.375574 4C 3py -0.340892 -0.348204 0.305747 0.294048 -0.051956 -0.057099 4C 1dz2 0.002603 0.023452 0.048635 -0.003419 -0.025218 -0.000512 4C 1dxz 0.038511 -0.031135 -0.029153 -0.042587 0.025573 0.014271 4C 1dyz -0.081898 -0.022537 0.074639 0.034294 -0.023239 0.068122 4C 1dx2y2 0.012626 0.001633 -0.002897 -0.013480 0.000293 0.003675 4C 1dxy -0.016794 -0.017303 0.016965 -0.010571 0.028138 -0.016489 4C 2dz2 -0.016814 0.181467 -0.264112 0.244370 -0.116759 -0.025416 4C 2dxz -0.102248 0.139118 -0.286853 -0.669464 0.260319 0.092775 4C 2dyz -0.127434 0.187296 -0.322211 -0.078072 0.052387 -0.166668 4C 2dx2y2 0.004509 -0.252806 0.312110 0.065101 -0.032638 0.098952 4C 2dxy -0.046405 -0.093582 0.064687 -0.332056 0.108084 0.149307 4C 1f0 -0.034100 -0.011447 0.010204 0.019926 -0.028233 0.024734 4C 1f+1 0.022235 0.029185 0.017422 -0.020774 0.019741 -0.000733 4C 1f-1 0.047628 -0.016624 -0.026158 -0.004062 0.032031 -0.020802 4C 1f+2 0.016645 0.002731 -0.005013 -0.005312 0.022414 0.026740 4C 1f-2 0.053022 0.038082 0.000216 -0.018104 0.014161 -0.017422 4C 1f+3 0.043694 -0.005292 -0.017605 -0.013538 0.040625 -0.000527 4C 1f-3 -0.012502 -0.015775 0.006187 0.013866 0.018439 0.017607 5C 1s -0.002207 0.003658 0.007617 0.001500 -0.001688 0.000981 5C 2s -0.004474 0.011125 0.021398 0.001884 -0.004459 -0.000226 5C 3s 0.060487 -0.035559 -0.165399 -0.009622 0.027638 0.029033 5C 4s -0.023827 -0.265843 -0.060641 0.167623 -0.101573 0.178016 5C 5s -0.221459 -0.396338 -0.752984 -0.456125 0.326421 -0.593117 5C 1pz 0.017045 -0.010681 -0.116540 0.010236 -0.089406 -0.027762 5C 1px 0.154595 0.075072 0.074739 -0.004038 0.146175 0.217163 5C 1py -0.052909 0.003582 0.111127 -0.059758 0.066777 -0.003823 5C 2pz -0.335876 -0.122540 0.767857 0.247382 0.257070 0.070478 5C 2px -0.331959 -0.341820 0.165809 -0.087352 -0.535382 -0.619286 5C 2py 0.533820 0.142465 -1.176603 0.163348 -0.422333 0.199017 5C 3pz -0.442094 -0.126115 0.487213 0.673606 -0.191859 0.853332 5C 3px 0.139288 -0.130576 0.598881 0.256648 0.017413 0.106622 5C 3py 0.693418 0.086508 -1.159529 -0.496704 -0.217807 -0.679170 5C 1dz2 0.083272 -0.016538 -0.056299 0.014625 -0.022302 0.036144 5C 1dxz 0.006791 0.006945 0.008761 0.014875 -0.017126 0.002320 5C 1dyz 0.020324 0.007042 -0.089392 -0.039671 -0.011741 -0.045471 5C 1dx2y2 0.048190 -0.004804 -0.041477 -0.009754 -0.036695 -0.022111 5C 1dxy 0.029456 -0.005188 -0.026153 -0.047620 0.050089 -0.024923 5C 2dz2 0.010999 0.080295 -0.142430 -0.172786 0.166009 -0.171291 5C 2dxz -0.008894 0.406830 -0.199947 -0.353183 -0.061277 0.056125 5C 2dyz 0.015565 0.008961 0.315670 0.036941 -0.084501 0.145556 5C 2dx2y2 -0.191871 -0.095112 0.781500 -0.139640 0.152987 -0.012277 5C 2dxy 0.002833 -0.308837 0.299826 0.069547 0.289288 -0.200700 5C 1f0 -0.043964 -0.017360 0.030631 -0.017049 0.032014 0.009990 5C 1f+1 0.026828 0.017963 0.010434 0.000861 -0.019430 -0.004763 5C 1f-1 0.007573 0.002307 -0.002537 0.030280 -0.008805 0.040691 5C 1f+2 0.016760 0.040516 0.027931 0.002023 -0.005252 0.020472 5C 1f-2 -0.048240 -0.020435 0.002642 0.020094 -0.035195 -0.019770 5C 1f+3 0.035020 0.037240 -0.007377 0.012664 -0.035227 -0.010606 5C 1f-3 0.055790 0.030947 -0.008559 0.001339 -0.008666 0.012366 6C 1s 0.010343 -0.007630 0.002960 0.001412 0.002030 -0.003516 6C 2s 0.029170 -0.021671 0.008624 0.001377 0.005236 -0.010830 6C 3s -0.197837 0.235352 -0.067838 0.004068 -0.052501 0.130908 6C 4s -0.212913 -0.448421 -0.132759 0.043129 0.183757 -0.311065 6C 5s -0.270215 1.052407 0.103479 -0.207061 -0.266158 -0.397601 6C 1pz 0.110248 -0.071989 0.098194 0.018957 -0.074165 -0.087316 6C 1px 0.134922 0.120599 0.018280 0.038463 0.145248 0.059725 6C 1py -0.159406 0.038146 -0.117473 0.012903 0.052013 0.066525 6C 2pz -0.603482 0.499037 -0.677727 -0.404152 0.130343 0.446168 6C 2px -0.513938 -0.148676 -0.398351 0.032299 -0.561548 -0.284200 6C 2py 0.841708 -0.647906 1.032715 0.041033 -0.312381 -0.144429 6C 3pz -0.025968 0.765962 -0.101746 -0.591354 -0.310190 -0.304008 6C 3px 0.505220 0.613756 -0.498771 -0.168949 -0.042950 -0.029853 6C 3py 0.075598 -1.357889 0.493667 0.371829 -0.110354 0.727034 6C 1dz2 -0.081940 0.068217 -0.037501 0.001241 0.026898 -0.025906 6C 1dxz -0.012533 -0.009380 -0.018957 -0.005113 0.017403 0.031761 6C 1dyz -0.050014 0.068053 -0.055867 -0.040853 0.005665 0.034161 6C 1dx2y2 -0.047546 0.052278 -0.027943 -0.022032 0.033630 0.016602 6C 1dxy -0.038325 0.038078 0.001617 -0.041319 -0.057203 -0.018258 6C 2dz2 -0.116220 0.171068 -0.048661 -0.128718 -0.224610 -0.037375 6C 2dxz 0.093813 0.011776 -0.436868 -0.453091 -0.026815 0.439897 6C 2dyz 0.282847 -0.198233 0.148443 0.001216 0.111052 0.125351 6C 2dx2y2 0.411791 -0.593531 0.489135 -0.177919 -0.094372 0.308638 6C 2dxy -0.139635 -0.004763 0.502558 0.183800 -0.245831 -0.088802 6C 1f0 -0.068862 0.007290 -0.038822 -0.007341 0.030515 0.003302 6C 1f+1 0.013504 0.001486 0.007081 0.012062 -0.017579 -0.031111 6C 1f-1 -0.004886 0.016039 0.010226 -0.025145 -0.012256 0.049409 6C 1f+2 -0.002917 0.054227 0.020836 0.014655 -0.005425 -0.012823 6C 1f-2 -0.030227 0.001574 -0.011288 -0.028413 -0.041235 0.010666 6C 1f+3 0.022194 0.014623 0.027380 0.008015 -0.030007 0.017782 6C 1f-3 0.053411 0.025562 0.049812 0.030454 -0.008752 -0.034239 7C 1s 0.013430 -0.008549 0.006053 0.001379 -0.000831 -0.005290 7C 2s 0.040670 -0.025347 0.016579 0.003613 -0.003915 -0.010905 7C 3s -0.426162 0.180302 -0.126115 -0.014680 0.060356 -0.020892 7C 4s 0.779315 -0.001651 0.061403 -0.202525 -0.075234 0.699057 7C 5s -0.507542 1.250693 -0.615380 0.503732 0.886759 0.854914 7C 1pz 0.141228 -0.150060 0.057027 0.031029 0.046091 -0.153249 7C 1px 0.079619 0.219002 0.084214 0.093893 -0.102000 0.050972 7C 1py 0.112459 0.019056 0.073869 0.027160 -0.017124 -0.057802 7C 2pz -0.480296 0.768711 -0.706925 -0.365333 -0.023978 1.380574 7C 2px -0.468639 -0.788398 -0.415929 -0.115462 0.428985 -0.067596 7C 2py -0.407815 0.056971 -0.648318 -0.186339 0.124821 0.567015 7C 3pz -0.530845 0.696472 -0.627241 -0.077514 0.188161 1.529656 7C 3px 0.539721 0.254632 -0.020835 -0.345883 -0.005893 -0.145085 7C 3py -0.046553 0.425474 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0.051325 -0.245504 0.090434 0.193917 2C 4s -2.129746 -0.557710 0.255081 0.116095 -0.678864 -2.199287 2C 5s -1.092777 2.914570 0.858978 -3.428031 0.132275 -0.523187 2C 1pz 0.051759 -0.030506 -0.036534 0.028925 0.011180 0.016381 2C 1px 0.090723 -0.047653 -0.008497 0.180675 -0.007093 0.086280 2C 1py 0.160902 -0.091086 0.040657 0.006428 -0.034720 0.083404 2C 2pz -0.629423 -0.680034 0.331099 0.292403 -0.352700 -0.584110 2C 2px -0.476844 -0.305643 0.452181 -1.158889 -0.195041 -0.497968 2C 2py -1.380365 0.102791 -0.633216 0.542310 0.453386 -0.734085 2C 3pz -0.171012 0.698574 0.363098 -0.846519 0.054412 0.093386 2C 3px 0.196036 -0.565891 0.482793 -0.059998 -0.595566 -0.440421 2C 3py -0.312063 0.393812 -0.182471 0.032362 0.009033 -0.205308 2C 1dz2 -0.063853 -0.037434 -0.042421 0.106574 -0.065497 -0.133047 2C 1dxz -0.057972 0.085163 -0.031657 -0.081844 0.028518 0.032993 2C 1dyz 0.023743 -0.010656 0.046629 -0.038964 -0.033685 -0.028084 2C 1dx2y2 0.027396 -0.027495 0.034720 -0.003827 -0.019238 0.050910 2C 1dxy -0.063808 0.118375 -0.070057 0.027707 0.133594 0.111047 2C 2dz2 0.405051 -0.169179 0.536719 -0.386663 -0.134733 0.458513 2C 2dxz -0.312853 -0.253856 0.086708 -0.117705 0.187381 -0.290668 2C 2dyz -0.690006 0.175880 -0.605946 0.590981 0.338675 -0.240875 2C 2dx2y2 -0.116404 0.228948 -0.424637 0.216355 0.214063 -0.215229 2C 2dxy 0.175792 -0.662177 0.691321 -0.595814 -0.760771 -0.633105 2C 1f0 -0.057724 -0.018760 0.013059 -0.024440 -0.009701 -0.024126 2C 1f+1 -0.002113 -0.050615 0.059713 -0.019076 -0.051897 -0.008733 2C 1f-1 -0.048589 -0.060859 0.010389 0.022543 -0.024544 -0.032148 2C 1f+2 0.081693 -0.050184 0.026532 0.048584 -0.050107 0.033993 2C 1f-2 0.003557 0.033109 -0.019115 -0.001812 0.008370 0.033159 2C 1f+3 -0.024041 0.087195 -0.091595 0.013637 0.066715 0.041163 2C 1f-3 0.042797 -0.073225 -0.026043 0.095799 -0.015196 -0.000513 3C 1s -0.002953 0.003722 -0.000400 -0.001834 -0.000960 -0.000119 3C 2s -0.017805 0.007962 0.003982 -0.002503 -0.014202 0.000778 3C 3s 0.188251 0.089698 0.141098 -0.072991 0.092219 -0.402161 3C 4s -0.528928 -1.181310 -1.670762 0.136080 1.040473 2.859648 3C 5s 3.074386 2.026832 0.820456 -0.388502 1.199261 -0.284928 3C 1pz 0.008939 -0.034362 -0.010981 -0.001042 0.045745 -0.004828 3C 1px -0.179230 -0.023401 0.072193 -0.016158 -0.151489 0.012889 3C 1py -0.017082 0.028267 -0.037480 0.012980 0.013816 0.111364 3C 2pz -0.137884 -0.407174 -0.226294 0.498561 -0.441238 1.442884 3C 2px 0.755399 -0.311181 -0.402516 0.286130 0.873120 0.129499 3C 2py 1.090918 0.764719 0.565889 0.130053 -0.102475 -1.309323 3C 3pz 0.471340 0.361483 0.234096 0.050940 0.122314 -0.129332 3C 3px 0.147785 -0.008063 -0.114983 0.080885 -0.111222 0.388795 3C 3py -0.212107 -0.280753 -0.231703 0.154086 -0.295088 0.059001 3C 1dz2 -0.045799 -0.045318 -0.045995 -0.003438 0.007357 0.111907 3C 1dxz 0.132528 0.037929 -0.011820 0.036908 0.045488 -0.045197 3C 1dyz 0.056445 0.016069 0.049208 0.016569 0.004641 -0.112491 3C 1dx2y2 0.002175 0.038524 0.077524 0.006335 -0.007458 -0.080841 3C 1dxy -0.025593 -0.046829 0.000019 0.033798 -0.079699 0.080980 3C 2dz2 0.263613 0.235375 0.326112 0.246307 -0.353811 -0.201165 3C 2dxz -0.567416 -0.374519 -0.268576 -0.277224 0.278055 0.287962 3C 2dyz 0.077032 0.038535 -0.021696 -0.049973 0.051805 -0.002672 3C 2dx2y2 0.225102 -0.023195 -0.242138 -0.043718 0.127873 0.077994 3C 2dxy -0.346697 0.178106 0.132677 -0.428440 0.133382 -0.766809 3C 1f0 -0.041640 -0.000414 0.011922 -0.036943 0.022145 -0.038819 3C 1f+1 -0.005711 -0.003967 0.023118 0.047548 -0.063261 0.055971 3C 1f-1 0.017897 0.027778 0.017170 -0.008366 0.001670 -0.060429 3C 1f+2 -0.038097 0.047824 0.078775 0.004448 -0.089336 -0.019668 3C 1f-2 -0.055511 -0.019939 0.016654 -0.018966 -0.036848 -0.026190 3C 1f+3 -0.136366 -0.064590 0.004629 -0.037859 -0.021321 -0.035617 3C 1f-3 0.016674 0.034395 0.028175 -0.018851 0.005307 -0.067229 4C 1s -0.005792 -0.008511 0.003710 -0.004405 0.004673 0.010781 4C 2s -0.012379 -0.027234 0.013178 -0.015175 0.017110 0.040654 4C 3s -0.062548 0.233239 -0.121371 0.144383 -0.207183 -0.393818 4C 4s 1.006500 -0.065747 0.021769 -0.246242 0.364781 0.519157 4C 5s 0.623130 -0.662178 -0.484158 1.562494 -0.582685 -0.810663 4C 1pz 0.191002 0.217023 -0.014722 -0.029760 -0.025664 0.069413 4C 1px -0.020554 -0.018166 0.039848 -0.237626 0.040709 -0.099529 4C 1py 0.083258 0.130063 0.005430 -0.088428 0.011229 0.002396 4C 2pz -1.498641 -0.851889 -0.015251 0.356071 -0.021000 -0.971831 4C 2px -0.057482 0.069229 -0.338064 0.750054 0.219778 0.186470 4C 2py -0.584093 -0.623391 0.157361 0.197133 -0.090314 -0.388540 4C 3pz -1.110991 1.537817 0.479841 -1.351301 -0.535799 -1.368220 4C 3px 0.062977 0.481874 -0.188797 0.269888 0.279652 0.143378 4C 3py -0.424298 0.965084 0.455930 -0.821691 -0.246162 -0.725252 4C 1dz2 -0.066217 0.020186 -0.055873 0.032995 0.002372 -0.064673 4C 1dxz -0.029055 0.048969 -0.038001 0.015621 -0.003373 -0.010798 4C 1dyz -0.087363 -0.020987 0.060008 -0.046170 -0.036210 -0.054037 4C 1dx2y2 0.013089 0.003482 -0.019252 0.010680 0.025073 0.043487 4C 1dxy -0.038708 0.022881 -0.014942 -0.004846 0.024010 0.005703 4C 2dz2 0.807565 0.031650 0.210891 -0.029461 -0.037114 0.825019 4C 2dxz 0.080839 -0.014274 0.174048 -0.710063 -0.023370 0.149532 4C 2dyz 0.393537 0.300349 -0.073462 -0.067168 0.087549 0.534620 4C 2dx2y2 -0.195561 -0.243398 0.316525 -0.224290 -0.296524 -0.506678 4C 2dxy -0.272010 -0.026395 -0.054502 -0.212963 0.313551 -0.350802 4C 1f0 0.030688 -0.078475 0.043182 0.026045 -0.054978 0.012080 4C 1f+1 -0.024481 -0.018232 0.036664 -0.070664 -0.022511 0.047433 4C 1f-1 0.046505 0.020702 0.016772 -0.024865 -0.004191 0.091448 4C 1f+2 0.006832 -0.017522 0.049160 -0.036074 -0.053708 -0.032701 4C 1f-2 0.022415 0.022509 0.016821 -0.045234 0.024289 0.057224 4C 1f+3 -0.007834 0.024845 -0.015515 0.009757 0.037934 0.015381 4C 1f-3 -0.013871 -0.013271 -0.004278 0.033213 0.032868 0.047361 5C 1s -0.004400 -0.006594 0.002348 0.003708 0.000119 -0.010346 5C 2s -0.014283 -0.019297 0.014368 0.011421 -0.002523 -0.040445 5C 3s 0.129866 0.083139 -0.180204 0.014006 -0.019046 0.625078 5C 4s 0.059471 0.493940 0.388169 -0.599366 0.241188 -2.104722 5C 5s -1.055694 -0.458765 -0.753024 -0.081976 -0.176744 0.786740 5C 1pz 0.129618 0.161224 0.035271 -0.058645 -0.069284 -0.091203 5C 1px 0.057141 0.022720 0.046508 0.019898 0.215589 -0.020713 5C 1py -0.137786 -0.199229 -0.059688 0.063025 0.029889 0.113292 5C 2pz -0.756947 -0.790478 -0.549118 0.200640 0.341999 1.123066 5C 2px -0.084467 -0.374939 -0.462788 -0.084218 -0.169889 0.323504 5C 2py 0.657195 0.962311 0.716065 -0.290863 -0.238567 -1.384928 5C 3pz 0.894387 0.553124 0.009002 -0.163112 0.713451 0.630236 5C 3px 0.138392 0.316609 0.528045 -0.064387 0.242330 0.359380 5C 3py -1.273032 -0.739476 -0.078327 0.160758 -0.851249 -0.852956 5C 1dz2 -0.011415 -0.028329 -0.009132 -0.010423 0.016763 -0.032457 5C 1dxz 0.037826 0.010254 -0.078921 -0.018482 0.011980 -0.005225 5C 1dyz 0.027745 0.029867 0.056553 0.002096 -0.049311 -0.053655 5C 1dx2y2 0.015116 -0.012338 0.027198 -0.004604 -0.021395 -0.088422 5C 1dxy -0.029508 0.015366 0.037319 0.006911 -0.052308 -0.045763 5C 2dz2 -0.117855 0.138296 0.200583 0.071574 -0.323542 -0.107654 5C 2dxz 0.620342 0.258304 0.214881 0.259030 -0.119973 -0.601979 5C 2dyz 0.117236 -0.371559 -0.436932 0.033203 0.375325 0.599420 5C 2dx2y2 0.240965 -0.305894 -0.445420 -0.021774 0.510450 0.681060 5C 2dxy -0.370732 -0.139712 0.100362 0.180012 -0.320221 0.681709 5C 1f0 -0.008448 -0.033497 -0.039700 0.003386 0.000211 0.076822 5C 1f+1 0.025117 -0.004781 0.021287 0.052055 -0.029987 0.020456 5C 1f-1 -0.026996 -0.012202 -0.018810 -0.033700 0.066927 -0.043212 5C 1f+2 0.030140 0.011636 0.001544 0.008578 0.030846 -0.002369 5C 1f-2 -0.021802 -0.017167 -0.054243 -0.045486 0.025175 0.038745 5C 1f+3 -0.016545 -0.001195 0.028715 -0.018234 -0.013676 -0.066737 5C 1f-3 0.064079 0.040414 0.012251 -0.004577 0.020561 -0.009253 6C 1s -0.003018 -0.007273 -0.002449 0.004565 0.001706 -0.011080 6C 2s -0.012661 -0.020850 -0.014716 0.015295 0.005426 -0.043095 6C 3s 0.096939 0.117818 0.179999 -0.052150 -0.129136 0.644282 6C 4s 0.407082 0.267503 -0.359300 -0.336309 0.427570 -2.064013 6C 5s -0.883709 -0.355772 0.621052 -0.271008 -0.283706 0.812840 6C 1pz -0.055201 -0.169261 0.023545 0.053039 0.061535 0.086281 6C 1px -0.217750 0.066759 0.043075 -0.064618 -0.186674 0.003030 6C 1py 0.090978 0.183413 -0.036460 -0.047364 -0.026154 -0.105642 6C 2pz 0.338853 0.802886 -0.523328 -0.087230 -0.233069 -1.066261 6C 2px 0.602254 0.183111 -0.418367 0.273121 0.106850 -0.234391 6C 2py -0.565186 -0.865447 0.659786 0.096229 0.131137 1.316661 6C 3pz -1.186974 -0.440101 -0.131575 0.110669 -0.698074 -0.610413 6C 3px -0.091158 -0.242783 0.372035 -0.011549 -0.557890 -0.208105 6C 3py 1.180841 0.659541 0.135438 -0.146445 0.912581 0.811579 6C 1dz2 0.019807 -0.055926 -0.006949 -0.011167 0.014569 -0.020523 6C 1dxz 0.023837 -0.010230 0.072582 -0.037593 -0.001676 -0.002418 6C 1dyz -0.022275 0.050448 -0.060703 0.010641 -0.037510 -0.051410 6C 1dx2y2 -0.020011 -0.012738 -0.038913 -0.009312 -0.006459 -0.086923 6C 1dxy -0.036505 0.013532 -0.038028 0.007804 -0.036849 -0.045127 6C 2dz2 -0.220756 0.205522 -0.172586 0.065367 -0.254697 -0.125231 6C 2dxz 0.290573 0.285667 -0.217444 0.303935 -0.166731 -0.545256 6C 2dyz 0.162458 -0.417289 0.374750 -0.030901 0.206417 0.613892 6C 2dx2y2 0.114532 -0.322604 0.416477 -0.098916 0.389160 0.684215 6C 2dxy -0.360615 -0.019470 -0.050104 0.127319 -0.235926 0.635773 6C 1f0 -0.006281 0.018295 -0.035756 0.006303 0.019421 -0.076490 6C 1f+1 0.004750 -0.000899 0.016846 -0.048444 0.022005 -0.016739 6C 1f-1 -0.023652 0.036947 -0.014972 0.032077 -0.062222 0.039538 6C 1f+2 -0.031534 0.003171 -0.005201 -0.017202 -0.025105 0.003860 6C 1f-2 0.018468 0.003702 -0.048016 0.061564 -0.012977 -0.039187 6C 1f+3 0.022024 0.014305 0.029508 0.010378 -0.006030 0.076882 6C 1f-3 -0.043061 -0.020199 0.008089 -0.003603 -0.023297 0.008941 7C 1s -0.000735 -0.007501 -0.005152 -0.003320 0.005366 0.010133 7C 2s -0.002699 -0.023112 -0.018455 -0.013097 0.020490 0.037721 7C 3s -0.027761 0.158677 0.185358 0.177727 -0.257381 -0.364381 7C 4s 0.275873 0.218764 -0.164484 -0.523692 0.441786 0.521868 7C 5s 0.123287 -0.466160 0.459663 1.349049 -0.628087 -0.777536 7C 1pz -0.059022 -0.235089 -0.038919 0.055525 0.025296 -0.072214 7C 1px 0.037935 0.060254 0.078775 0.207859 -0.021054 0.090311 7C 1py 0.001462 -0.117580 -0.004798 0.090399 -0.006749 -0.005265 7C 2pz 0.265237 1.100596 -0.040129 -0.492188 0.053276 0.940148 7C 2px 0.086443 -0.161365 -0.479857 -0.600390 -0.299725 -0.164930 7C 2py -0.035846 0.612316 0.204173 -0.248799 0.081274 0.365754 7C 3pz 0.124294 -1.511959 0.196365 1.170064 0.547963 1.359504 7C 3px 0.322200 -0.329454 -0.418804 -0.099488 -0.475546 0.025929 7C 3py 0.050995 -0.990920 0.254788 0.761520 0.189091 0.787098 7C 1dz2 -0.021735 -0.015707 0.067153 0.041210 -0.006540 -0.055363 7C 1dxz 0.015757 0.025804 0.045164 0.015866 -0.008876 -0.000050 7C 1dyz 0.017038 -0.006960 -0.055070 -0.023116 -0.042824 -0.052727 7C 1dx2y2 0.015029 -0.008922 0.018111 0.012636 0.027494 0.043088 7C 1dxy -0.027038 0.019293 0.027148 -0.009021 0.028039 0.002230 7C 2dz2 0.244555 0.181566 -0.244335 -0.084872 0.052529 0.720173 7C 2dxz 0.254355 0.011934 -0.382930 -0.551519 -0.116974 0.270339 7C 2dyz 0.083951 0.328423 0.079906 -0.118095 0.105459 0.507964 7C 2dx2y2 -0.038655 -0.151489 -0.371472 -0.210001 -0.286494 -0.477629 7C 2dxy 0.115942 -0.116486 0.004015 -0.147483 0.269967 -0.272287 7C 1f0 -0.013913 0.040372 0.053028 -0.025663 0.050106 -0.002255 7C 1f+1 0.011852 0.024654 0.051781 0.058462 0.020211 -0.044058 7C 1f-1 0.004474 -0.019667 0.021510 0.033884 -0.003713 -0.087391 7C 1f+2 -0.023435 0.009003 0.061143 0.028882 0.054771 0.030019 7C 1f-2 0.002902 -0.002398 0.023763 0.043358 -0.026532 -0.058081 7C 1f+3 -0.005672 -0.006619 -0.021385 -0.003319 -0.043015 -0.006333 7C 1f-3 -0.002421 0.012472 -0.012633 -0.032373 -0.035133 -0.041757 8C 1s -0.000106 0.003971 0.001812 -0.002352 -0.000326 -0.000646 8C 2s -0.012844 0.013109 -0.000400 -0.004734 -0.009623 -0.001359 8C 3s 0.168708 0.005537 -0.163643 -0.000495 0.110729 -0.376317 8C 4s 0.220429 -1.198959 1.631617 -0.216259 0.508717 2.812731 8C 5s 3.047272 1.516589 -0.413667 -0.029370 1.281695 -0.264052 8C 1pz -0.035519 0.048010 0.002017 -0.011831 -0.027828 -0.001070 8C 1px 0.154288 -0.025401 0.068622 0.019692 0.102523 -0.000172 8C 1py 0.017923 -0.035380 -0.064980 0.000415 -0.007491 -0.096929 8C 2pz 0.692013 0.099436 -0.269252 -0.265320 0.423007 -1.367633 8C 2px -0.550766 0.576549 -0.320562 -0.297976 -0.638931 -0.181497 8C 2py -0.636025 -0.671836 0.553913 -0.289014 0.105794 1.193081 8C 3pz -0.189397 -0.329400 0.122352 -0.084740 -0.231205 0.159729 8C 3px 0.028978 -0.154706 -0.108424 0.016332 0.197804 -0.405178 8C 3py 0.506655 0.148726 -0.155880 -0.050594 0.385777 -0.094806 8C 1dz2 0.039660 -0.037047 0.038751 -0.006130 -0.020418 0.113761 8C 1dxz 0.094390 0.007192 0.010363 0.043239 0.022684 -0.035227 8C 1dyz 0.016342 0.000335 -0.057810 0.032825 0.014739 -0.107402 8C 1dx2y2 -0.003926 0.004469 -0.064827 0.030144 0.037268 -0.097901 8C 1dxy -0.057157 0.002825 -0.007529 0.012412 -0.080545 0.083485 8C 2dz2 -0.438587 0.368642 -0.258755 0.216555 -0.189845 -0.224446 8C 2dxz -0.171047 -0.403428 0.227115 -0.311397 0.278458 0.249022 8C 2dyz 0.113647 0.074314 0.027373 -0.049963 0.012570 0.016365 8C 2dx2y2 0.276951 0.024614 0.192460 -0.085830 -0.071926 0.165620 8C 2dxy 0.219106 -0.060821 -0.156659 -0.300412 0.224014 -0.775248 8C 1f0 -0.041659 0.010866 0.015069 0.027730 -0.023275 0.037967 8C 1f+1 0.061663 -0.028988 0.016359 -0.040268 0.055396 -0.050811 8C 1f-1 0.001143 -0.015496 0.017118 0.009437 -0.008215 0.055468 8C 1f+2 0.054000 -0.065595 0.065179 -0.015378 0.057814 0.028112 8C 1f-2 0.050929 0.002310 0.025819 0.024250 0.024840 0.026331 8C 1f+3 0.039497 0.080416 0.022573 0.035262 -0.000782 0.038299 8C 1f-3 -0.050586 -0.013574 0.027431 0.003396 -0.013086 0.065577 9C 1s 0.001421 0.004146 0.001210 0.000300 -0.000836 -0.002634 9C 2s 0.002550 0.005589 0.006541 0.011696 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0.605464 0.212912 2C 2dxy 0.863626 0.055136 0.413275 0.398966 0.325884 0.317392 2C 1f0 -0.036614 -0.018364 -0.060989 0.000445 -0.059141 -0.042502 2C 1f+1 -0.024986 0.013498 -0.032858 0.047036 -0.008975 -0.007112 2C 1f-1 -0.023795 -0.035878 -0.062247 -0.001841 -0.046950 0.019994 2C 1f+2 -0.047064 0.037825 -0.057784 0.007537 0.016980 -0.004222 2C 1f-2 -0.035661 -0.030825 -0.037782 -0.023729 -0.016434 -0.014156 2C 1f+3 0.016715 -0.013995 0.036832 -0.043748 -0.022110 -0.012927 2C 1f-3 0.088087 0.069727 0.073194 0.086769 0.082047 0.017537 3C 1s -0.002825 -0.002158 0.003818 0.003924 -0.005366 -0.005639 3C 2s -0.010923 -0.002642 0.007206 0.015162 -0.014629 -0.014715 3C 3s 0.073877 0.188547 -0.143182 -0.059149 -0.022004 -0.049417 3C 4s 0.291509 -0.661305 1.340586 -0.552411 0.206332 0.198130 3C 5s -1.158992 -1.312269 0.096158 1.144673 0.484415 0.256121 3C 1pz -0.023348 0.022629 -0.041790 -0.085293 0.170761 0.170058 3C 1px -0.065961 0.083295 -0.072944 0.102043 0.003349 -0.013630 3C 1py -0.116566 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35O 1dxy 0.006815 -0.001056 0.010824 -0.002764 -0.007436 0.007067 35O 2dz2 0.075572 -0.004015 0.049448 -0.013736 0.018985 0.015084 35O 2dxz 0.118808 -0.026771 0.116926 -0.020991 -0.067055 0.021024 35O 2dyz 0.154971 0.013681 0.051556 -0.027712 -0.045330 -0.013614 35O 2dx2y2 -0.040955 -0.012025 0.103741 -0.019958 -0.025959 0.064089 35O 2dxy 0.021993 -0.013106 0.038623 0.023405 -0.039590 0.001136 35O 1f0 0.002939 -0.001976 0.006286 -0.000828 0.001929 0.005033 35O 1f+1 -0.001056 -0.002291 0.005769 0.001729 -0.005126 -0.003860 35O 1f-1 0.009069 -0.001686 0.013384 -0.000037 -0.009934 -0.008958 35O 1f+2 -0.003561 0.001677 -0.002210 0.005662 0.008725 -0.001836 35O 1f-2 -0.004604 -0.000966 0.010713 -0.005802 -0.008223 -0.009188 35O 1f+3 -0.003589 -0.006160 0.005036 -0.009108 0.005464 -0.000729 35O 1f-3 0.007769 -0.003433 -0.004838 0.002276 -0.003355 0.005017 438 439 440 441 442 443 2.75410 2.76810 2.77711 2.78705 2.80577 2.80590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.016146 -0.001355 0.000012 0.000236 -0.002509 -0.000468 0Cr 2s 0.017826 0.002335 -0.000450 0.000426 -0.004528 0.003300 0Cr 3s 0.265717 -0.015754 -0.000853 0.004287 -0.044162 -0.001091 0Cr 4s -0.415343 -0.020968 -0.004459 -0.002980 0.097031 -0.037613 0Cr 5s 0.853784 0.426509 -0.131386 -0.000927 -0.331605 0.413561 0Cr 6s 0.263256 -0.043838 0.003505 -0.059182 0.074702 -0.018977 0Cr 1pz 0.003849 0.004811 -0.006572 0.023209 -0.010880 -0.005870 0Cr 1px -0.028842 0.002370 -0.013669 0.007076 0.005776 -0.001141 0Cr 1py 0.007333 -0.004080 0.013675 0.023322 0.009338 0.003646 0Cr 2pz -0.017215 -0.024023 0.028198 -0.101903 0.046162 0.022458 0Cr 2px 0.126148 -0.009521 0.057299 -0.030360 -0.025184 0.005293 0Cr 2py -0.033024 0.017233 -0.058851 -0.101179 -0.042658 -0.013852 0Cr 3pz 0.045495 0.083545 -0.044269 0.213717 -0.093615 -0.018717 0Cr 3px -0.298698 0.020299 -0.110509 0.063884 0.061256 -0.005366 0Cr 3py 0.078154 -0.033335 0.116263 0.211910 0.114218 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0Cr 4pz 0.052568 -0.076293 -0.257102 -0.188475 0.328855 0.241940 0Cr 4px 1.013461 -0.281129 0.552977 -0.270779 -0.319973 -0.224685 0Cr 4py 0.105422 0.349022 -0.045104 -0.560181 -0.423216 0.166370 0Cr 4dz2 -0.040324 0.081005 -0.049257 0.146582 -0.042572 -0.020023 0Cr 4dxz -0.122589 0.069759 0.017670 -0.060018 0.170833 0.155209 0Cr 4dyz -0.076865 -0.047772 0.020497 0.099641 0.083786 0.012531 0Cr 4dx2y2 0.456621 -0.108268 0.192458 -0.178881 0.101887 0.057320 0Cr 4dxy 0.051927 -0.137363 -0.148707 -0.169025 0.027809 -0.069601 0Cr 1f0 0.000763 -0.017726 0.017807 -0.009648 0.039330 -0.001596 0Cr 1f+1 -0.027816 -0.005688 0.031942 -0.038871 0.033301 0.029337 0Cr 1f-1 0.017425 0.039673 -0.005414 -0.031748 -0.013478 -0.031714 0Cr 1f+2 -0.035011 -0.024729 0.011108 0.038866 0.005346 -0.039785 0Cr 1f-2 -0.037228 -0.001143 0.013168 -0.053318 -0.030832 -0.035082 0Cr 1f+3 0.003988 0.015344 0.030130 0.008141 0.007989 0.024770 0Cr 1f-3 0.000465 0.001547 -0.063743 -0.018877 0.012181 0.011986 1Cr 1s 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-0.004733 -0.000584 -0.000791 0.000237 3C 2s 0.007318 -0.003628 -0.012325 0.001326 0.000329 0.002695 3C 3s -0.002232 0.203833 0.185520 -0.005162 -0.026980 -0.090533 3C 4s -0.214011 -1.543621 -1.120717 -0.035470 -0.061724 0.154881 3C 5s 1.579376 -1.593496 -1.450469 -0.001775 -0.790547 -0.193750 3C 1pz -0.080268 0.087235 0.086947 0.049812 0.071544 0.062449 3C 1px 0.051244 0.042732 -0.017557 0.080629 0.039130 0.000965 3C 1py 0.002071 -0.076645 -0.058849 0.023582 0.050784 0.057142 3C 2pz 0.070631 -0.881529 -0.308389 0.293182 0.293608 0.456165 3C 2px -0.053550 -0.253177 -0.184173 -0.116090 -0.099507 0.041894 3C 2py -0.327300 1.056295 0.630173 0.202233 0.218347 0.329409 3C 3pz 0.575483 -0.490055 -0.137217 0.017783 -0.067158 -0.316661 3C 3px -0.167524 0.230619 -0.241566 0.271810 -0.067385 0.064566 3C 3py -0.318735 0.632387 0.268504 0.205230 0.076573 -0.193317 3C 1dz2 -0.060597 0.083981 0.007234 0.016203 0.000400 0.033642 3C 1dxz -0.044260 -0.011293 0.013617 -0.006270 0.027408 0.059883 3C 1dyz 0.013997 0.056124 0.036065 -0.004771 -0.007548 -0.019782 3C 1dx2y2 0.068910 -0.079446 -0.004164 -0.008856 0.030171 0.035000 3C 1dxy -0.041600 0.029443 0.028009 0.058432 0.042840 0.053890 3C 2dz2 0.387383 -0.211613 0.001210 -0.075450 -0.117078 -0.158605 3C 2dxz 0.157327 -0.284240 -0.146640 -0.116754 -0.181041 -0.330993 3C 2dyz -0.164107 0.114281 0.130328 0.062005 0.064665 0.139460 3C 2dx2y2 -0.238748 0.635904 -0.026027 0.183518 -0.119417 -0.227650 3C 2dxy 0.132283 0.182457 0.054653 -0.228654 -0.162239 -0.311611 3C 1f0 0.018795 0.024687 -0.016849 -0.061767 -0.070544 -0.018058 3C 1f+1 0.020075 0.042752 -0.015469 0.041039 0.003828 0.028049 3C 1f-1 -0.026387 0.012552 0.029129 0.106548 0.074925 -0.049190 3C 1f+2 0.039450 0.062558 -0.047163 0.032415 0.030417 0.049543 3C 1f-2 -0.029178 0.025240 0.039036 0.014758 0.008478 -0.017835 3C 1f+3 0.046365 -0.002989 -0.032961 0.009438 -0.011477 -0.069119 3C 1f-3 0.030538 0.015293 0.006332 -0.030865 -0.041264 -0.035542 4C 1s -0.002548 0.000844 0.000263 -0.004743 -0.000951 0.000703 4C 2s -0.005762 0.001244 -0.003660 -0.020885 -0.006650 0.003492 4C 3s -0.092242 0.077243 0.222883 0.418657 -0.140249 -0.236796 4C 4s 1.244015 -0.879622 -1.380246 -1.336825 1.254655 1.131427 4C 5s 0.739570 -0.263098 -0.102246 -0.206035 0.569057 1.132750 4C 1pz 0.107177 -0.079447 -0.108321 0.025364 -0.021521 -0.043750 4C 1px 0.025158 -0.021466 -0.044667 0.043681 -0.001751 0.011066 4C 1py 0.077917 -0.089726 -0.078335 0.040126 0.017450 -0.013910 4C 2pz -1.322248 1.247298 1.346822 0.472680 0.500653 0.303927 4C 2px -0.224913 0.336785 0.424145 -0.145407 0.055068 -0.058874 4C 2py -0.940229 0.999211 0.926613 0.217196 0.189510 0.145195 4C 3pz -0.947453 1.998299 0.718860 0.008457 0.015877 -0.954792 4C 3px -0.345226 0.470838 0.697193 -0.205013 -0.242309 -0.156584 4C 3py -0.633432 1.590538 0.153149 -0.324761 -1.021656 -0.148717 4C 1dz2 -0.161451 0.057970 0.086138 -0.013733 -0.051744 0.018907 4C 1dxz -0.078353 0.068106 -0.004627 0.039884 0.006064 0.048487 4C 1dyz 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0.003631 -0.002259 0.000615 0.000539 5C 2s 0.015070 -0.006158 0.014401 -0.006345 0.002423 0.001309 5C 3s 0.004503 -0.012204 -0.406041 0.044004 -0.105461 -0.060357 5C 4s -0.937123 0.615591 1.629669 0.021675 0.538844 0.238554 5C 5s -0.963317 0.009794 0.570395 0.413105 0.634344 -0.100633 5C 1pz 0.002485 0.078622 -0.010052 -0.004751 -0.041381 -0.017400 5C 1px -0.001934 0.015209 0.007013 -0.029166 -0.002079 -0.042947 5C 1py 0.026204 -0.075990 0.025355 0.016610 0.028526 0.005051 5C 2pz -0.143055 -0.861353 -0.181706 -0.020612 0.231766 0.145319 5C 2px 0.042710 -0.540838 -0.009548 -0.045837 -0.066892 0.183794 5C 2py 0.025938 1.028893 0.182156 -0.018598 -0.160411 -0.035632 5C 3pz 0.491958 -1.355406 -1.017251 -0.252946 -0.278170 0.744014 5C 3px 0.991276 -1.423110 -0.308687 -0.342369 -0.025580 -0.030871 5C 3py -1.004541 1.630948 0.954219 -0.474058 0.251923 0.524573 5C 1dz2 -0.068347 -0.043603 0.033425 0.047288 0.063409 0.000177 5C 1dxz -0.051584 -0.055979 0.012948 0.029582 0.040613 -0.023721 5C 1dyz -0.047648 0.101266 0.068796 -0.006971 -0.006253 0.025754 5C 1dx2y2 -0.027487 -0.022976 0.045372 0.040791 0.050596 -0.001684 5C 1dxy -0.007742 0.047862 -0.001948 0.099352 0.068642 -0.019552 5C 2dz2 0.201825 0.260905 -0.071788 -0.005041 -0.078063 -0.045446 5C 2dxz 0.025668 0.575948 0.081174 -0.123073 -0.184891 0.059440 5C 2dyz -0.059563 -0.315711 -0.277390 0.007143 -0.066258 -0.043241 5C 2dx2y2 -0.010688 -0.455867 -0.100056 -0.011028 -0.129523 0.043466 5C 2dxy 0.162120 -0.492848 -0.164880 -0.041590 -0.012886 0.054689 5C 1f0 -0.058710 -0.009395 0.007530 0.010339 0.011044 0.042679 5C 1f+1 0.050606 0.056581 0.018072 0.106843 -0.021352 -0.154585 5C 1f-1 0.020988 0.022174 0.037878 0.066686 -0.012362 -0.157526 5C 1f+2 0.000039 -0.078608 -0.085983 -0.087940 0.024221 0.142517 5C 1f-2 -0.033558 -0.001859 0.034440 0.056552 0.016246 -0.010871 5C 1f+3 0.050913 -0.026468 -0.040289 0.013925 0.032201 0.034231 5C 1f-3 -0.009643 0.054710 0.058405 0.105290 0.005505 -0.083000 6C 1s -0.001885 0.000846 -0.004180 0.002216 -0.001018 -0.000578 6C 2s -0.009085 0.006162 -0.015091 0.004800 -0.003064 -0.002343 6C 3s -0.076237 -0.258564 0.371811 0.030586 0.091790 0.088531 6C 4s 0.909826 1.400872 -1.251114 -0.476389 -0.403341 -0.491801 6C 5s 1.210599 0.012764 -0.522437 -0.457259 -0.030257 -0.656351 6C 1pz 0.004899 -0.074085 -0.041765 0.017792 -0.019939 -0.031456 6C 1px 0.008115 -0.009698 -0.018129 -0.015540 -0.041985 0.012457 6C 1py -0.029873 0.062646 0.064334 -0.011776 0.002362 0.019997 6C 2pz -0.263925 0.928137 0.272724 -0.363913 0.090826 0.136043 6C 2px -0.035281 0.436175 0.312386 -0.294744 0.108526 -0.136146 6C 2py 0.390881 -1.069841 -0.389571 0.418641 0.060072 -0.081735 6C 3pz 0.009647 1.458306 -0.287500 -0.715275 0.549431 -0.548559 6C 3px 0.447609 1.239084 0.356591 -0.795133 -0.167693 -0.079715 6C 3py 0.273220 -1.803772 0.034630 0.101258 0.679639 0.203662 6C 1dz2 -0.035206 -0.043769 -0.054309 -0.044429 -0.012081 -0.055926 6C 1dxz 0.065280 -0.067780 -0.050618 -0.001144 0.016949 -0.045129 6C 1dyz 0.026108 0.119728 -0.011972 -0.034083 -0.028503 0.009622 6C 1dx2y2 -0.038825 -0.023468 -0.057698 -0.039459 -0.008630 -0.045658 6C 1dxy 0.009870 0.016505 0.014759 -0.111720 -0.005111 -0.072113 6C 2dz2 -0.076569 0.192050 0.207791 -0.057915 0.038309 0.050403 6C 2dxz -0.169940 0.624974 0.236853 -0.103699 -0.090933 0.160970 6C 2dyz 0.088376 -0.432592 0.090009 0.152923 0.079716 0.058215 6C 2dx2y2 0.437468 -0.419583 -0.172437 0.203407 0.044781 0.157132 6C 2dxy -0.000642 -0.529377 -0.101649 0.238865 0.028818 0.068039 6C 1f0 -0.026871 0.021101 0.021507 0.000887 0.043105 -0.001079 6C 1f+1 0.012040 -0.036504 -0.002484 0.115820 -0.151181 0.020012 6C 1f-1 -0.095690 -0.024273 0.034001 0.066587 -0.154406 0.032227 6C 1f+2 0.046153 0.077084 -0.058264 -0.109886 0.137136 -0.017128 6C 1f-2 -0.052414 0.005726 0.039751 0.050729 -0.013392 0.014499 6C 1f+3 0.082563 0.043956 -0.031987 0.008087 0.039595 0.019371 6C 1f-3 0.008145 -0.050195 0.038951 0.120806 -0.079363 0.024713 7C 1s 0.002063 0.003125 -0.000306 0.004935 -0.000082 0.001040 7C 2s 0.007314 0.009552 0.001320 0.023225 0.000644 0.007661 7C 3s -0.043646 0.014392 -0.103127 -0.514083 0.201648 0.042712 7C 4s -0.383556 -0.974747 0.613283 1.915418 -1.162421 -0.748761 7C 5s -0.147961 -0.475821 -0.018162 0.282572 -1.232819 -0.200247 7C 1pz 0.013435 0.109892 -0.057685 -0.017208 -0.053226 -0.012565 7C 1px 0.058273 0.044964 -0.033355 0.041389 0.008694 -0.008745 7C 1py 0.066224 0.120180 -0.032579 0.008124 -0.012917 0.017148 7C 2pz -0.095956 -1.310432 0.562142 1.080026 0.579397 0.473177 7C 2px -0.163243 -0.444411 0.212941 -0.025399 -0.003963 0.105315 7C 2py -0.268891 -1.067136 0.343046 0.642063 0.296655 0.202590 7C 3pz 0.713767 -2.125957 -0.275911 0.645706 -0.809980 0.356357 7C 3px 0.259416 -0.802373 0.390095 0.039928 -0.195947 -0.172679 7C 3py 0.323164 -1.602187 -0.613916 0.147660 -0.343533 -0.880947 7C 1dz2 -0.013586 0.080307 -0.051200 -0.011413 -0.005833 0.050562 7C 1dxz 0.002379 0.044206 0.033753 -0.059587 -0.053983 0.004824 7C 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-0.520762 0.221504 0.065789 2C 2dyz 0.171522 -0.026970 0.302002 -0.286435 0.031967 0.401852 2C 2dx2y2 -0.508240 -0.238977 0.341941 -0.257789 0.348189 -0.199149 2C 2dxy -0.112921 0.109183 0.042401 0.215986 -0.319591 -0.384382 2C 1f0 0.028185 -0.061461 0.079370 -0.119945 0.028651 0.022240 2C 1f+1 -0.055550 0.040231 -0.008736 0.035351 -0.040165 0.057474 2C 1f-1 0.055128 0.000243 -0.004686 0.060608 -0.007210 0.010054 2C 1f+2 -0.072093 0.003459 -0.038455 0.034914 0.007139 -0.021772 2C 1f-2 -0.034729 -0.016030 0.005935 -0.047082 0.006865 -0.015504 2C 1f+3 0.049098 -0.016854 0.046258 -0.161610 -0.052360 -0.026462 2C 1f-3 -0.038956 0.039466 0.019977 -0.033028 -0.056902 -0.011503 3C 1s -0.001558 0.005350 0.005498 0.006336 0.000337 0.001111 3C 2s -0.004470 0.015233 0.011597 0.014737 0.000424 0.003592 3C 3s -0.454242 0.189921 -0.262615 -0.500400 0.207061 0.110687 3C 4s 2.542306 -0.894086 1.881992 3.484946 -0.904739 -0.898929 3C 5s -1.299352 1.023175 -0.497605 -4.140879 1.414767 1.120353 3C 1pz 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0.416701 0.451235 -0.661977 3C 2dyz -0.161270 -0.144933 -0.389275 -0.328740 0.109973 -0.058569 3C 2dx2y2 -0.963133 0.480541 0.155329 -0.486648 0.308593 0.457720 3C 2dxy -0.637860 0.295065 0.305964 -0.340411 0.541249 -0.475999 3C 1f0 -0.174305 0.153567 0.083807 0.021955 0.071003 0.065421 3C 1f+1 -0.001902 0.032606 -0.024323 -0.034615 -0.031286 0.044320 3C 1f-1 0.086487 -0.093202 -0.128632 -0.052968 -0.092139 0.042037 3C 1f+2 -0.079642 0.117342 -0.009114 -0.099182 0.117246 -0.060345 3C 1f-2 -0.015095 -0.043108 -0.062637 -0.039360 -0.047606 0.033332 3C 1f+3 -0.065977 0.127684 0.063714 0.028055 0.040750 0.034407 3C 1f-3 -0.109872 0.099301 0.063497 0.060625 0.014196 0.054759 4C 1s -0.003789 0.001618 -0.003349 0.004043 -0.000764 -0.004432 4C 2s -0.020941 0.006170 -0.020326 0.018420 -0.001841 -0.022971 4C 3s 0.292556 -0.072211 0.632093 -0.422162 -0.235264 0.302504 4C 4s -1.008171 0.098400 -2.313003 1.510542 1.332065 -0.958230 4C 5s 1.868701 0.021817 0.574520 -1.105625 0.098724 1.208078 4C 1pz 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1pz -0.071478 0.002376 -0.008522 -0.094804 0.013186 0.054172 5C 1px -0.040029 0.013914 -0.023449 -0.040194 -0.030980 0.013756 5C 1py 0.085300 -0.009444 -0.007900 0.129245 -0.074472 -0.036512 5C 2pz 1.120910 -0.216706 0.374119 1.572210 -0.324139 -0.656843 5C 2px 1.081119 -0.447956 0.375095 1.135991 -0.171912 -0.241642 5C 2py -1.367882 0.155991 -0.513148 -2.167991 0.580833 0.550327 5C 3pz -0.435397 0.406467 -0.225249 -1.333684 0.772530 0.080657 5C 3px 0.585536 -0.088849 -0.208164 -0.085688 -0.081062 -0.151506 5C 3py 0.561800 -0.572314 0.232280 1.244425 -0.641492 -0.617546 5C 1dz2 0.103308 0.008389 -0.078534 0.108745 -0.135521 0.228315 5C 1dxz 0.145660 -0.169260 -0.056905 0.003089 -0.026951 -0.141146 5C 1dyz -0.075616 -0.005287 -0.069568 -0.134687 0.031258 -0.003004 5C 1dx2y2 0.060092 -0.073425 -0.122734 -0.044380 -0.098429 0.123561 5C 1dxy -0.010878 -0.063048 -0.132557 -0.133965 0.046377 -0.106554 5C 2dz2 -0.111937 0.002143 0.262880 -0.186462 0.051886 -0.240273 5C 2dxz -0.724042 0.391929 0.125297 -0.465374 0.052077 0.853429 5C 2dyz 0.538453 -0.209433 0.433041 0.679152 -0.170777 -0.052389 5C 2dx2y2 0.178571 0.216182 0.124344 0.729319 0.173274 -0.111353 5C 2dxy 0.557816 0.129684 0.227996 0.988711 -0.417557 0.117516 5C 1f0 0.014814 -0.034048 -0.025761 0.084992 -0.058629 0.031678 5C 1f+1 0.019017 0.016705 0.050898 0.067373 -0.023734 0.000342 5C 1f-1 -0.001278 -0.037463 0.014641 0.099009 -0.055831 -0.019021 5C 1f+2 0.009426 0.081151 0.065327 0.082440 0.098867 -0.101037 5C 1f-2 0.067249 -0.063502 -0.034375 0.088587 -0.073908 -0.027408 5C 1f+3 0.028766 0.014486 0.007921 -0.012012 -0.101177 0.049708 5C 1f-3 -0.022260 0.061737 -0.075235 0.021245 -0.018438 0.030428 6C 1s 0.004123 0.003910 0.000956 0.005831 0.000036 0.000036 6C 2s 0.018113 0.017978 -0.005279 0.028575 0.001313 -0.003281 6C 3s -0.422248 -0.417266 0.463610 -0.510964 -0.210021 0.080962 6C 4s 1.902468 1.685760 -2.053196 1.727336 1.002514 -0.375597 6C 5s -0.162021 -0.084823 -0.055326 -2.007053 -0.176450 0.445698 6C 1pz 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0.471135 -0.469186 -0.721043 6C 2dyz -0.393442 -0.344170 0.493754 -0.638060 -0.094607 0.111583 6C 2dx2y2 -0.182005 0.198908 0.181497 -0.657782 0.198066 -0.027401 6C 2dxy -0.569535 0.015266 0.211764 -0.960479 -0.350018 0.083715 6C 1f0 -0.001397 0.030084 0.026625 0.079360 0.064886 -0.004274 6C 1f+1 0.023640 -0.009206 -0.054704 0.065071 0.015406 -0.007683 6C 1f-1 -0.014377 0.034427 -0.022171 0.094397 0.031927 -0.042196 6C 1f+2 0.023995 -0.077874 -0.067672 0.066684 -0.135520 -0.020958 6C 1f-2 0.045791 0.076636 0.036025 0.088868 0.040998 -0.053686 6C 1f+3 0.036422 -0.000066 -0.020207 -0.005062 0.113600 -0.023258 6C 1f-3 0.001962 -0.062239 0.059513 0.016920 0.040085 0.014959 7C 1s 0.002890 0.003118 -0.003271 -0.003656 0.001585 0.004582 7C 2s 0.016914 0.014351 -0.019713 -0.016372 0.009607 0.021765 7C 3s -0.228466 -0.215284 0.630729 0.384389 -0.322710 -0.151775 7C 4s 0.865985 0.636321 -2.326571 -1.362366 1.459962 0.162665 7C 5s -1.772428 -0.645437 0.560011 1.057579 -0.521506 -1.052248 7C 1pz 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-0.254139 0.358351 0.604583 7C 2dyz 0.683816 0.319232 -0.420319 -0.423449 0.434761 0.554413 7C 2dx2y2 -0.660106 -0.214354 -0.119991 0.331563 -0.314529 -0.273449 7C 2dxy 0.027850 -0.013654 -0.241996 -0.379985 0.297714 -0.323197 7C 1f0 -0.028604 -0.017607 0.039478 0.092877 -0.032199 -0.031379 7C 1f+1 0.026173 0.018759 -0.043428 -0.055024 0.030767 -0.033887 7C 1f-1 -0.077427 -0.022467 -0.012952 -0.000281 -0.027135 -0.099457 7C 1f+2 0.045011 0.022982 0.028538 0.000482 -0.014965 0.092561 7C 1f-2 -0.127620 -0.085743 0.026314 0.104388 0.001761 -0.003272 7C 1f+3 0.048976 -0.061702 0.019139 0.059469 0.106403 0.011931 7C 1f-3 -0.036992 -0.048961 -0.056997 -0.051097 0.045411 -0.030747 8C 1s 0.000398 0.005822 0.005419 -0.005526 -0.000385 -0.001432 8C 2s 0.000495 0.016219 0.011399 -0.013182 -0.001912 -0.003497 8C 3s 0.349663 0.297965 -0.277390 0.488267 0.087515 -0.183644 8C 4s -1.935551 -1.482874 2.017132 -3.282990 -0.116083 1.017089 8C 5s 0.957620 1.239116 -0.639468 3.939855 0.484497 -1.330085 8C 1pz -0.010100 0.197450 0.187509 -0.233959 -0.077426 -0.100900 8C 1px -0.036029 -0.153498 0.061623 -0.081226 -0.065779 0.019489 8C 1py 0.193667 0.268022 -0.040172 0.092997 -0.054190 -0.178903 8C 2pz 1.750928 1.439808 -0.084591 1.596297 0.835296 -0.690839 8C 2px 0.237489 0.070554 -0.368507 0.313132 0.586748 0.309408 8C 2py -0.813538 -0.039302 1.313227 -1.907097 0.556193 0.555685 8C 3pz -0.059452 -0.302346 -0.059230 -0.140375 0.062804 0.218410 8C 3px -0.254678 -0.103060 0.218609 -0.596944 0.149222 0.388170 8C 3py -0.054992 -0.003957 -0.097729 0.513854 0.336128 0.121771 8C 1dz2 0.028499 -0.052580 -0.013572 0.157657 0.163404 0.035866 8C 1dxz -0.063426 -0.108951 -0.034926 -0.019524 -0.138644 -0.009663 8C 1dyz 0.057695 0.046065 -0.054968 0.157662 -0.054278 -0.069675 8C 1dx2y2 -0.076946 -0.012522 -0.006267 -0.044426 0.111244 0.084036 8C 1dxy -0.030767 -0.059258 -0.143264 0.070921 -0.159258 -0.041967 8C 2dz2 -0.133551 0.335839 0.136529 -0.474506 -0.353504 -0.245622 8C 2dxz 0.143807 0.241777 0.462243 -0.337842 0.758949 0.255638 8C 2dyz 0.179286 -0.091613 -0.417736 0.291266 0.117789 0.021097 8C 2dx2y2 0.743165 0.712266 0.104506 0.503520 -0.028210 -0.540125 8C 2dxy 0.554541 0.463721 0.282813 0.394703 0.691236 0.070585 8C 1f0 -0.123022 -0.201363 -0.070796 -0.000256 -0.020109 0.105380 8C 1f+1 0.014377 -0.026495 0.019021 -0.031246 0.055291 0.014291 8C 1f-1 0.065232 0.124546 0.118935 -0.034286 0.100419 -0.024395 8C 1f+2 -0.037259 -0.126805 0.004019 -0.096903 -0.119762 0.004034 8C 1f-2 -0.018624 0.037274 0.068148 -0.031122 0.054953 0.000005 8C 1f+3 -0.023266 -0.137575 -0.067457 0.021751 -0.011810 0.051331 8C 1f-3 -0.076613 -0.132670 -0.061902 0.052311 0.020124 0.054113 9C 1s -0.002416 -0.001301 0.002379 0.000612 -0.001625 -0.001216 9C 2s -0.004769 -0.000554 0.005381 0.003207 -0.006168 -0.000206 9C 3s 0.358244 0.135038 -0.333636 -0.324997 0.317911 0.175980 9C 4s -2.888075 -1.230021 1.969436 1.813749 -1.925554 -1.841257 9C 5s 3.635126 1.014518 -1.375727 -1.778762 0.863695 2.133991 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0.005487 -0.066534 -0.094008 2C 1f-1 0.003460 0.069335 -0.036576 0.080894 -0.086106 -0.004012 2C 1f+2 -0.014792 -0.004232 0.050536 0.012131 0.045708 -0.013455 2C 1f-2 0.014820 -0.049112 0.042190 -0.025760 0.070613 -0.057300 2C 1f+3 -0.050990 -0.189780 -0.141804 -0.076230 0.149253 0.090240 2C 1f-3 -0.064360 0.029755 -0.019269 0.010090 0.029535 -0.035395 3C 1s 0.001276 -0.002309 -0.002646 -0.002261 -0.002661 -0.004394 3C 2s -0.001536 -0.007338 -0.011051 -0.004889 -0.010161 -0.021084 3C 3s -0.026313 0.114097 -0.000559 -0.145309 -0.092543 0.025325 3C 4s 1.172716 -0.608440 0.338817 0.384489 0.780766 1.484194 3C 5s -1.996680 -0.204094 -0.360833 0.601270 -0.643850 -2.467934 3C 1pz -0.155123 -0.004914 -0.024726 0.122431 -0.057510 -0.169927 3C 1px -0.073699 -0.045910 -0.155751 -0.015016 -0.152802 -0.238204 3C 1py -0.041128 -0.071755 -0.023315 0.130844 0.000896 -0.040720 3C 2pz -0.679893 -0.217980 -0.050206 0.444529 0.675268 -0.340053 3C 2px -0.207275 -0.023514 -0.181273 -0.311966 0.029479 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-0.002287 -0.082171 -0.031321 -0.029566 -0.032588 3C 1f-1 -0.181534 0.021299 -0.033262 -0.000368 -0.003685 -0.170641 3C 1f+2 0.024146 -0.081541 -0.098604 0.025686 -0.140729 -0.119725 3C 1f-2 -0.051821 0.033123 0.049801 -0.014820 0.059909 0.041442 3C 1f+3 0.006123 -0.009854 -0.053685 -0.019334 -0.060069 -0.065280 3C 1f-3 0.054695 0.004098 0.017190 -0.005062 0.008047 -0.003604 4C 1s -0.007302 0.001268 -0.003715 0.006137 0.002110 0.001066 4C 2s -0.032526 0.004438 -0.012907 0.024035 0.011889 0.005580 4C 3s 0.562927 -0.060801 -0.039077 -0.098931 -0.294406 -0.333680 4C 4s -1.576012 0.023832 0.646340 -0.190894 1.018620 1.362422 4C 5s 1.049078 -0.392412 0.284883 -0.630480 -0.521076 0.216767 4C 1pz -0.031593 -0.012156 0.013362 0.034495 0.038200 -0.018261 4C 1px -0.006517 -0.051951 -0.033799 -0.025758 -0.007390 0.032445 4C 1py 0.004461 -0.037005 0.035106 0.000439 0.028351 -0.010202 4C 2pz 1.079987 0.322910 0.047212 -0.776883 -0.848183 0.057337 4C 2px 0.268763 0.095301 0.309912 -0.096078 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-1.067201 -0.523684 2C 2dxz 0.552179 0.003860 0.336904 -0.362914 -0.018481 0.085639 2C 2dyz -0.142390 -0.138949 -0.355817 0.429207 -0.984729 -0.574705 2C 2dx2y2 -0.676834 0.369713 -0.037983 0.394614 0.066938 -0.136037 2C 2dxy -0.155719 -0.106839 -0.082668 0.182166 -0.121701 -0.202954 2C 1f0 -0.125297 -0.019579 -0.068823 0.140688 -0.134713 -0.074977 2C 1f+1 -0.159065 0.037115 -0.036262 0.050998 -0.031101 -0.061591 2C 1f-1 0.123003 -0.001660 -0.036337 0.010510 -0.006207 -0.045951 2C 1f+2 0.069123 0.014815 0.039537 -0.010953 0.018760 0.036680 2C 1f-2 -0.001868 0.072953 0.098873 -0.176083 0.144543 0.019915 2C 1f+3 -0.004613 0.058145 0.049540 -0.076504 -0.015346 -0.002075 2C 1f-3 -0.143558 0.040691 -0.115971 0.059253 -0.139301 -0.090110 3C 1s 0.005156 -0.000151 0.000475 0.001461 -0.000787 0.003613 3C 2s 0.017982 -0.000206 0.001853 -0.000267 -0.004708 0.010236 3C 3s -0.015697 0.038399 0.030435 0.268399 0.064745 0.014836 3C 4s -0.661604 0.018015 0.075124 -0.258073 0.346695 -0.126816 3C 5s -0.221348 -0.546022 -2.464864 -0.488699 0.285944 1.571390 3C 1pz 0.031080 0.015134 -0.005175 -0.008705 -0.065297 -0.036558 3C 1px 0.124920 0.051702 -0.008240 0.094753 -0.005324 0.070173 3C 1py -0.023138 -0.016283 -0.005741 -0.049461 -0.062729 -0.071961 3C 2pz -0.306142 -0.195304 -0.254659 -1.215618 -0.091620 -0.302222 3C 2px -0.029576 0.491447 0.024386 1.602433 0.825626 0.484227 3C 2py 0.630643 0.152313 0.020495 1.068556 -0.218950 0.290494 3C 3pz 0.006714 -0.118590 -0.386739 0.072668 0.166521 0.269063 3C 3px 0.039310 0.045890 -0.317264 0.063118 0.099168 0.350482 3C 3py 0.124448 0.108168 0.454455 0.043802 -0.021780 -0.180672 3C 1dz2 -0.051455 0.038547 -0.022111 0.032674 0.010317 -0.032512 3C 1dxz 0.049114 0.045214 0.000930 0.176300 0.032236 0.067254 3C 1dyz -0.067686 0.059553 -0.099090 0.169069 0.158055 0.040404 3C 1dx2y2 0.022841 -0.032815 0.051593 -0.151745 -0.088866 -0.089808 3C 1dxy -0.019087 -0.015247 -0.086044 -0.037641 0.056872 0.041559 3C 2dz2 -0.023669 -0.020864 -0.043025 -0.145585 0.063147 -0.002551 3C 2dxz -0.202911 -0.100945 0.170518 -0.499257 -0.059606 -0.114444 3C 2dyz 0.152148 -0.188298 0.302105 -0.432790 -0.468741 -0.216228 3C 2dx2y2 0.155460 0.032628 0.120780 0.409186 0.102930 0.204375 3C 2dxy 0.041011 0.137060 0.027560 0.450697 0.097419 0.136309 3C 1f0 -0.045132 0.033661 0.022543 0.115010 0.048053 0.000037 3C 1f+1 0.003402 0.047972 -0.069361 0.166705 0.096922 0.122809 3C 1f-1 0.045011 -0.021420 0.014374 0.028692 -0.025153 -0.021579 3C 1f+2 0.033010 -0.003411 0.025630 -0.010481 -0.055998 -0.003919 3C 1f-2 -0.025967 -0.033369 -0.007651 -0.013571 0.027327 -0.024043 3C 1f+3 0.020504 0.024603 -0.037811 -0.001641 -0.003987 0.008071 3C 1f-3 0.011635 -0.040769 0.049014 -0.108737 -0.055244 -0.011965 4C 1s 0.002266 0.002987 0.000800 -0.001843 0.005018 0.003838 4C 2s 0.010219 0.014678 -0.000893 -0.005663 0.017785 0.012608 4C 3s -0.049132 -0.232679 0.136737 0.246639 -0.438444 -0.439128 4C 4s -0.130222 1.034272 -0.457392 -1.267578 2.505464 2.127662 4C 5s -1.281419 -0.723105 0.175568 -0.287383 -0.695207 -0.319114 4C 1pz 0.036343 0.071291 0.036454 -0.051890 0.224060 0.055031 4C 1px 0.039679 0.004781 -0.004585 0.110708 -0.064758 0.042832 4C 1py 0.046430 0.054157 0.015088 0.016116 0.097381 0.055058 4C 2pz -0.469975 -0.945640 -0.987540 0.375469 -2.889459 -1.188522 4C 2px -0.360761 -0.376746 0.181668 0.159848 -0.149834 -0.370117 4C 2py -0.505234 -0.710331 -0.464621 0.280609 -1.768339 -0.862480 4C 3pz 0.263670 1.149989 -0.746457 0.392203 -0.210931 -0.820674 4C 3px 0.119740 -0.134031 -0.169397 0.989974 -0.854198 0.056106 4C 3py 0.071139 0.642115 -0.654528 0.516019 -0.702605 -0.523794 4C 1dz2 -0.052138 0.055396 0.090145 -0.180263 0.176460 0.015868 4C 1dxz 0.080910 0.009824 -0.099963 0.098258 -0.139905 -0.008407 4C 1dyz 0.051613 0.060736 0.021087 0.065854 0.071999 -0.040508 4C 1dx2y2 0.074350 0.112335 0.091193 0.063745 0.043639 0.003412 4C 1dxy -0.043046 -0.049637 -0.034514 -0.066336 0.046467 0.000169 4C 2dz2 0.409397 0.277748 -0.125038 0.036864 0.423000 0.498464 4C 2dxz -0.496528 0.019732 0.541087 -0.029938 0.978638 0.094035 4C 2dyz 0.054751 0.342847 0.123970 -0.310313 0.874425 0.611391 4C 2dx2y2 -0.384750 -0.359276 -0.360052 -0.039438 -0.760315 -0.326628 4C 2dxy -0.219355 -0.074472 0.144279 0.088224 0.200535 -0.024138 4C 1f0 0.114462 0.010341 0.012835 0.070940 0.008812 -0.026543 4C 1f+1 -0.042955 0.047194 0.129652 -0.100884 0.070047 0.017960 4C 1f-1 0.047297 0.054510 -0.183862 0.094754 -0.207704 -0.119864 4C 1f+2 -0.047513 -0.001926 0.010085 -0.032061 -0.049690 0.043471 4C 1f-2 -0.109031 0.014828 -0.044881 0.043798 -0.017627 -0.033967 4C 1f+3 -0.009835 0.030532 -0.057649 0.072875 -0.110844 -0.013168 4C 1f-3 0.080583 0.004886 0.023532 0.044307 -0.050348 0.005093 5C 1s 0.001092 0.000658 0.001115 0.000736 0.002528 0.000046 5C 2s 0.004806 0.002185 -0.000628 0.003775 0.009160 0.003159 5C 3s -0.083152 -0.226786 -0.050052 -0.421651 -0.074818 -0.033713 5C 4s 0.604708 1.033592 0.227450 1.992044 -0.257226 0.078900 5C 5s 0.191182 0.340691 1.083588 0.798546 0.340416 -0.345182 5C 1pz 0.046939 -0.002268 -0.013688 0.011519 -0.053888 0.046368 5C 1px -0.043309 -0.036954 -0.046410 0.061010 0.058100 0.000850 5C 1py -0.052212 -0.001490 0.032589 -0.019174 0.056378 -0.039970 5C 2pz -0.375548 0.244860 -0.208167 -0.387500 0.224803 -0.236646 5C 2px -0.242204 0.191043 0.498536 0.495399 0.109922 -0.118322 5C 2py 0.500302 -0.266035 0.122543 0.298461 -0.328861 0.239059 5C 3pz -0.024022 -0.131537 -0.900166 -0.096882 0.028423 0.866104 5C 3px -0.571335 -0.438171 -0.451432 0.695297 0.551137 0.312738 5C 3py -0.117988 0.300936 1.187787 -0.078451 -0.403747 -1.220462 5C 1dz2 -0.007449 0.001122 0.050305 -0.121379 -0.126892 -0.192449 5C 1dxz 0.028873 -0.002749 -0.069766 0.117557 0.139803 0.149958 5C 1dyz -0.087645 0.035998 -0.010992 0.032758 0.041571 -0.069362 5C 1dx2y2 -0.003569 -0.094410 -0.042866 -0.140851 -0.011700 -0.067261 5C 1dxy 0.034539 -0.033645 0.049687 0.102958 0.077377 0.104382 5C 2dz2 -0.023430 -0.060152 -0.280389 -0.180010 0.131229 0.256801 5C 2dxz 0.206539 -0.036029 0.299106 0.153984 -0.259703 -0.153261 5C 2dyz 0.030163 -0.077403 0.245325 -0.067401 0.017539 0.041356 5C 2dx2y2 -0.059324 0.312433 0.393512 0.549989 0.172701 0.149285 5C 2dxy -0.341934 -0.029496 -0.454013 -0.729395 0.061297 -0.208684 5C 1f0 0.047373 -0.030325 0.111026 -0.042226 -0.048378 0.028114 5C 1f+1 -0.005420 -0.111636 -0.001530 -0.186976 -0.060748 -0.115287 5C 1f-1 0.073798 -0.027722 0.088733 -0.004696 -0.052162 -0.046623 5C 1f+2 0.017055 -0.039244 0.098520 -0.018903 -0.048205 -0.084947 5C 1f-2 -0.064358 -0.028773 -0.016789 -0.003893 0.017975 0.010393 5C 1f+3 0.024016 -0.068566 -0.075450 -0.009824 0.088474 0.090392 5C 1f-3 0.018692 0.031557 0.008521 0.140899 0.043501 0.019103 6C 1s -0.001912 0.001162 0.002216 0.001490 0.000385 -0.001197 6C 2s -0.007159 0.005491 0.004363 0.004827 -0.000998 -0.001950 6C 3s 0.048425 -0.251868 0.192130 0.248698 0.293830 -0.020605 6C 4s -0.344875 1.388362 -0.983684 -1.415505 -1.392205 0.074621 6C 5s -0.108054 -0.506584 -0.601133 -1.072760 -0.365514 0.669370 6C 1pz 0.048078 -0.081879 -0.030181 0.011217 -0.004625 0.005574 6C 1px -0.068142 -0.006960 0.046505 0.030146 0.016643 -0.020289 6C 1py -0.046496 0.095174 0.015549 -0.006768 0.005809 0.003217 6C 2pz -0.382411 0.877449 0.545791 -0.400217 0.045409 -0.122512 6C 2px -0.286075 0.176703 0.556889 0.543728 0.170902 -0.332352 6C 2py 0.542963 -1.026172 -0.748683 0.305301 -0.081556 0.278207 6C 3pz 0.041876 -0.172197 0.330400 -0.178155 0.030915 -0.463979 6C 3px -0.673497 -0.113338 0.689766 0.488490 0.225916 -0.544787 6C 3py -0.133196 0.247876 -0.723424 0.033743 -0.235295 1.178017 6C 1dz2 -0.070573 -0.024388 0.058634 0.034706 -0.122121 -0.114056 6C 1dxz 0.065087 0.016250 -0.137788 -0.027145 0.138584 0.179782 6C 1dyz 0.106097 -0.023466 -0.058900 -0.013595 -0.069566 -0.025349 6C 1dx2y2 -0.019988 -0.031111 0.094637 0.099483 0.056749 -0.038245 6C 1dxy 0.034439 0.024215 -0.033784 -0.097169 0.132813 0.105509 6C 2dz2 0.101140 -0.030294 0.176456 0.304426 0.275037 -0.095110 6C 2dxz -0.282112 0.339479 0.295954 -0.248764 -0.141056 -0.259502 6C 2dyz -0.068074 -0.248655 -0.076674 -0.075804 0.221180 0.272978 6C 2dx2y2 0.119197 -0.221546 -0.589498 -0.593470 -0.251257 0.446664 6C 2dxy 0.220365 -0.548437 0.074911 0.694893 -0.099093 -0.262545 6C 1f0 0.049922 -0.039277 -0.142244 0.030420 -0.094765 0.003643 6C 1f+1 0.035112 0.070720 -0.145484 -0.114646 -0.042594 0.106272 6C 1f-1 0.088772 0.003844 -0.067536 0.050974 0.023411 0.035277 6C 1f+2 0.043334 0.051255 -0.080758 0.052146 -0.019385 0.087421 6C 1f-2 -0.076394 0.000182 -0.020738 0.003321 -0.006154 0.022457 6C 1f+3 0.003719 0.035213 0.035012 -0.042160 -0.106575 -0.073113 6C 1f-3 -0.024650 -0.008222 0.149639 0.093599 0.002999 -0.111389 7C 1s -0.001187 -0.001067 -0.000205 0.000905 -0.003272 0.004171 7C 2s -0.004804 -0.003948 -0.005039 0.004473 -0.016085 0.011011 7C 3s -0.144422 0.312904 0.138750 -0.087461 0.333182 -0.158977 7C 4s 1.025605 -1.943566 -0.614962 0.252013 -1.825401 0.888635 7C 5s 0.980306 -0.047483 0.665936 -0.040835 0.714420 -0.754411 7C 1pz 0.002039 0.145110 0.025332 -0.005333 0.142634 -0.064927 7C 1px 0.064481 -0.050766 0.067276 0.071891 -0.055593 0.034003 7C 1py 0.037722 0.061771 0.056144 0.024237 0.056420 -0.035415 7C 2pz -0.195570 -1.776217 -0.146277 -0.393250 -1.570118 0.873535 7C 2px -0.369721 -0.052809 0.103009 0.230110 -0.106495 0.166104 7C 2py -0.364101 -1.067731 -0.106598 -0.147875 -0.974904 0.645104 7C 3pz -0.246713 -0.381135 0.578927 -0.546877 0.876967 1.280012 7C 3px 0.330306 -0.511653 0.720020 0.519421 -0.541518 0.770308 7C 3py -0.190785 -0.563695 0.510944 -0.401504 0.085756 1.374513 7C 1dz2 0.114611 -0.154309 0.081174 0.072273 -0.081099 0.125139 7C 1dxz -0.112673 0.071909 -0.123553 0.013892 0.077118 -0.127996 7C 1dyz -0.064331 0.022171 -0.020683 -0.013763 -0.104877 -0.030676 7C 1dx2y2 -0.101953 -0.008959 -0.029178 -0.046497 -0.091597 -0.027574 7C 1dxy 0.059789 -0.043557 0.044181 0.073959 0.091311 0.021124 7C 2dz2 -0.473251 -0.170039 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0.280524 2C 1f0 0.121081 0.077272 -0.090805 0.022666 -0.037667 -0.058393 2C 1f+1 0.030871 0.092805 0.039472 0.039293 -0.129480 -0.108371 2C 1f-1 -0.043590 0.020589 0.039269 0.032146 -0.023766 0.058603 2C 1f+2 -0.042566 0.021792 0.047882 0.021367 0.011536 -0.121220 2C 1f-2 -0.128845 -0.040198 0.132171 -0.020932 -0.008370 -0.040274 2C 1f+3 0.001766 0.013023 0.057796 -0.017687 -0.000471 -0.074025 2C 1f-3 0.092169 0.035856 -0.055761 0.001112 -0.054823 0.044727 3C 1s 0.001559 -0.002274 -0.001602 0.000941 0.000141 -0.001582 3C 2s 0.004928 -0.006281 -0.007366 0.003081 -0.003671 -0.002690 3C 3s 0.052217 0.070207 0.215707 -0.204678 0.031362 -0.239329 3C 4s -1.027014 -0.455287 -0.809172 1.524809 1.267053 0.980249 3C 5s -0.727427 0.156938 1.343879 1.036814 0.190947 0.258937 3C 1pz 0.005563 0.123634 0.118408 -0.059699 0.003963 0.007737 3C 1px -0.031428 0.030363 0.090243 0.052550 0.116777 -0.087219 3C 1py -0.035108 0.101668 0.048723 0.080644 0.062689 0.054926 3C 2pz -0.476191 -0.004154 -0.620343 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-0.398437 3C 1f0 -0.009343 0.000981 0.025919 -0.024416 0.038424 -0.056335 3C 1f+1 -0.049447 -0.105603 -0.012107 0.080424 0.074794 -0.063486 3C 1f-1 -0.017307 0.055291 0.064223 -0.011825 0.043569 -0.005951 3C 1f+2 0.024262 0.018538 -0.044701 -0.027775 -0.056754 0.015149 3C 1f-2 0.013566 -0.002989 0.003027 -0.031629 -0.038015 -0.026523 3C 1f+3 -0.074237 0.076149 0.106039 0.073123 0.114173 0.043672 3C 1f-3 0.087373 -0.006777 -0.052595 -0.084929 -0.130586 0.050038 4C 1s 0.000681 0.001804 0.006431 0.001819 -0.004639 0.006050 4C 2s -0.000158 0.006699 0.024527 0.006358 -0.020502 0.026575 4C 3s 0.203912 -0.100833 -0.505514 -0.219891 0.638864 -0.820108 4C 4s -1.619807 0.419120 2.345526 1.084601 -3.158729 3.538351 4C 5s 0.310113 0.507059 -1.071025 0.263608 -0.133822 -0.050783 4C 1pz -0.094408 -0.011209 0.145961 0.032003 -0.120817 0.115374 4C 1px 0.001248 0.010980 -0.035449 -0.061586 0.018258 0.040170 4C 1py -0.070161 0.001591 0.072678 0.014874 -0.060374 0.088001 4C 2pz 0.768477 -0.054985 -1.965543 -0.233499 1.514068 -1.919695 4C 2px 0.031566 0.038167 -0.018722 0.164926 0.275989 0.408133 4C 2py 0.545152 0.007546 -1.176692 -0.109644 0.986860 -1.039509 4C 3pz -0.086804 0.043572 -0.081382 -0.554653 -0.912560 0.516565 4C 3px 0.357965 0.092388 -0.406122 0.418164 0.060240 0.729927 4C 3py 0.413801 0.094385 -0.296869 -0.273184 -0.683173 0.603478 4C 1dz2 -0.109228 -0.034800 0.107540 -0.024170 -0.056121 0.264655 4C 1dxz 0.053709 0.117806 -0.015690 0.115758 -0.088123 -0.074450 4C 1dyz -0.004862 0.119665 0.137483 0.059950 -0.211898 -0.119728 4C 1dx2y2 -0.007297 0.183689 0.144300 0.076615 -0.194168 -0.166659 4C 1dxy 0.042840 -0.191214 -0.151932 -0.111386 0.181257 0.268859 4C 2dz2 -0.033500 0.109185 0.359185 0.258534 -0.453639 -0.374596 4C 2dxz -0.268544 -0.107621 0.549972 -0.263676 -0.055037 0.898696 4C 2dyz -0.340047 -0.091537 0.552990 0.113328 -0.410583 0.998048 4C 2dx2y2 0.285511 -0.129886 -0.561699 -0.210340 0.321325 -0.065659 4C 2dxy -0.215467 0.179731 0.293097 0.084757 -0.349795 0.383174 4C 1f0 -0.046181 0.098505 0.048672 0.060629 -0.042172 -0.068038 4C 1f+1 -0.041515 -0.064901 -0.003880 -0.022703 0.113327 0.012443 4C 1f-1 0.052730 -0.012655 -0.058439 0.012425 0.066834 0.081393 4C 1f+2 0.009620 -0.028306 -0.040217 0.050605 0.026468 0.027199 4C 1f-2 0.004493 0.048941 0.019280 -0.006593 -0.057090 -0.015364 4C 1f+3 0.053154 0.091165 0.008161 0.098019 -0.072489 -0.087935 4C 1f-3 0.053613 0.006287 -0.022088 -0.007578 0.042640 -0.220646 5C 1s 0.002761 0.000918 0.002390 -0.003397 -0.000662 -0.002197 5C 2s 0.006103 0.002787 0.010933 -0.010817 -0.001991 -0.008569 5C 3s 0.199711 -0.218156 -0.302059 0.126128 -0.020342 0.432542 5C 4s -0.955809 0.999422 1.272121 -0.750340 0.012679 -2.104389 5C 5s -1.152649 -0.114164 -0.539077 0.131494 0.754772 -0.729718 5C 1pz 0.086509 0.013566 0.058805 -0.030351 -0.014149 -0.031687 5C 1px -0.027779 -0.008531 0.041348 -0.063316 -0.009763 -0.016750 5C 1py -0.081806 -0.005526 -0.054148 0.051197 0.015060 0.037249 5C 2pz -1.137297 -0.155242 -0.654431 1.062730 0.275501 0.454741 5C 2px -0.623971 0.026095 -0.159108 0.543919 0.836279 0.282122 5C 2py 1.412547 0.212075 0.741665 -1.368199 -0.505771 -0.532953 5C 3pz -0.391914 0.120591 0.551087 0.380140 0.253678 -0.054323 5C 3px -0.468793 -0.062451 0.497081 0.559867 0.488448 -0.328818 5C 3py 0.781669 -0.003260 -0.900703 -0.643667 -0.682792 0.251346 5C 1dz2 -0.098378 0.270216 0.195439 0.001958 0.127288 0.101995 5C 1dxz -0.011375 -0.321889 -0.317166 0.129301 -0.087211 -0.099048 5C 1dyz -0.111089 0.033021 -0.047058 0.031094 -0.043931 -0.010782 5C 1dx2y2 0.060184 -0.042649 -0.051536 -0.043202 -0.070294 0.044642 5C 1dxy 0.033601 -0.270271 -0.304009 -0.044910 -0.132972 -0.040489 5C 2dz2 0.417136 -0.458241 -0.382891 -0.054329 -0.537570 -0.060022 5C 2dxz 0.454971 0.474323 0.628274 -0.764495 0.112517 0.095303 5C 2dyz -0.096787 -0.149701 -0.148388 0.158293 0.454853 0.369588 5C 2dx2y2 -0.721705 0.092684 0.019256 0.344785 0.660681 0.013401 5C 2dxy -0.297503 0.115831 -0.055527 0.645130 -0.071077 0.282425 5C 1f0 0.147719 -0.119066 -0.153984 -0.118351 -0.135128 -0.042886 5C 1f+1 0.068701 0.063080 0.026672 -0.020697 -0.017677 0.092726 5C 1f-1 0.035599 0.084292 0.070676 -0.052200 0.010048 -0.015732 5C 1f+2 0.047412 0.064242 -0.018418 -0.055575 -0.040560 -0.009774 5C 1f-2 0.019896 -0.032022 -0.051429 0.057442 -0.071759 -0.045719 5C 1f+3 0.038239 -0.176202 -0.131639 0.029304 -0.080415 0.011917 5C 1f-3 -0.097793 -0.029486 -0.003140 0.083138 0.082985 -0.054107 6C 1s -0.000115 -0.001530 0.000339 0.000891 0.000980 -0.002580 6C 2s -0.005194 -0.006737 0.002026 0.005539 0.006203 -0.008139 6C 3s -0.082225 0.330104 -0.051426 -0.151209 -0.063443 0.007220 6C 4s 0.372489 -1.415601 0.053207 0.952790 0.098173 0.236316 6C 5s 1.178868 0.114472 -0.329135 -0.212668 -0.458809 -0.171030 6C 1pz 0.026887 0.019535 -0.008522 -0.060834 -0.057583 -0.021100 6C 1px -0.025718 -0.009083 0.000607 -0.068099 0.002207 -0.014759 6C 1py -0.027168 -0.007812 0.000141 0.069076 0.047204 0.026853 6C 2pz 0.069229 -0.131011 -0.184801 0.981689 0.310548 0.201607 6C 2px -0.303140 0.104765 -0.119711 0.141131 0.363183 0.244429 6C 2py 0.000245 0.135961 0.232249 -1.102771 -0.381196 -0.275028 6C 3pz 0.797926 0.453885 -0.446036 -0.278019 -0.664848 -0.016352 6C 3px 0.174340 0.128301 -0.167651 -0.111439 -0.377241 -0.375952 6C 3py -0.910026 -0.521018 0.522363 0.453661 0.839767 0.341490 6C 1dz2 0.015644 -0.263523 0.159773 0.099270 -0.155013 0.109824 6C 1dxz 0.023452 0.331139 -0.212580 -0.273712 0.101485 -0.094766 6C 1dyz 0.000997 -0.028412 -0.029553 -0.075251 -0.074732 0.047352 6C 1dx2y2 -0.063349 0.077636 -0.055581 -0.041917 -0.044753 0.066781 6C 1dxy 0.007444 0.291910 -0.242280 -0.172815 -0.022477 -0.125385 6C 2dz2 -0.231267 0.523661 -0.281502 -0.269142 0.324847 -0.086908 6C 2dxz 0.081780 -0.456462 0.167657 0.910881 -0.162376 0.111626 6C 2dyz 0.115979 0.140795 0.104016 -0.005506 -0.147077 -0.265970 6C 2dx2y2 0.349368 -0.254839 0.219166 0.045310 -0.162337 -0.281721 6C 2dxy -0.275203 -0.094635 0.254907 -0.427015 0.096639 0.242644 6C 1f0 -0.027145 -0.149996 0.137310 0.071853 0.053884 0.066627 6C 1f+1 0.071388 0.033252 -0.015507 -0.022072 0.073191 -0.055961 6C 1f-1 -0.054850 0.080484 -0.018110 -0.094959 0.049753 -0.026763 6C 1f+2 -0.083300 0.015854 0.022066 0.005381 0.052348 -0.039243 6C 1f-2 -0.022119 -0.050482 0.046356 0.092660 -0.026752 -0.064276 6C 1f+3 0.069784 -0.183237 0.093310 0.112155 -0.059489 0.021384 6C 1f-3 -0.092680 -0.011042 -0.015195 0.036079 0.012959 -0.019222 7C 1s 0.002737 -0.002073 0.006374 -0.003661 -0.000764 0.002834 7C 2s 0.006386 -0.007727 0.025126 -0.012682 -0.004815 0.011936 7C 3s 0.171834 0.205545 -0.629724 0.169015 -0.072480 -0.180856 7C 4s -1.049095 -1.085672 2.880132 -0.855790 0.593724 0.616591 7C 5s 0.185131 -0.339747 -0.797283 -0.015139 0.462423 -0.681203 7C 1pz 0.016415 0.021217 -0.132485 0.061506 -0.003603 -0.063814 7C 1px -0.020597 0.012726 0.014587 -0.057399 -0.021999 0.049780 7C 1py -0.006437 0.022362 -0.085456 0.040612 -0.008658 -0.016288 7C 2pz 0.456301 -0.451616 1.959102 -0.676380 0.249389 0.413439 7C 2px 0.074353 -0.032475 0.019969 0.051202 0.501095 -0.010946 7C 2py 0.300195 -0.243765 1.190661 -0.459287 0.344249 0.312773 7C 3pz 0.442124 -0.246126 0.031812 -0.032355 0.777913 -0.528516 7C 3px 0.142155 -0.010239 0.021723 0.292757 -0.192103 0.209143 7C 3py 0.470763 -0.130447 0.052564 0.001215 0.388268 0.029889 7C 1dz2 -0.009581 0.018028 0.133551 -0.051052 -0.147901 0.099633 7C 1dxz -0.019400 -0.111521 0.031396 -0.131325 0.064993 -0.055767 7C 1dyz 0.048612 -0.128228 0.080721 -0.189606 -0.035539 0.022843 7C 1dx2y2 0.097731 -0.200603 0.146262 -0.239293 -0.009542 -0.110856 7C 1dxy 0.010858 0.225664 -0.123944 0.195238 0.029772 0.142783 7C 2dz2 0.023117 -0.249761 0.273206 -0.205334 0.740884 -0.025479 7C 2dxz 0.239726 0.053896 0.397015 0.156615 -0.497069 0.187776 7C 2dyz -0.055540 -0.074094 0.703872 0.018295 0.256393 0.123548 7C 2dx2y2 -0.329376 0.250619 -0.550759 0.461173 -0.165621 -0.002071 7C 2dxy -0.063249 -0.206993 0.316289 -0.199189 -0.403111 -0.051075 7C 1f0 -0.053895 0.092334 -0.048470 0.122726 0.047487 -0.011376 7C 1f+1 -0.063424 -0.054403 0.003246 -0.003065 0.041083 0.016280 7C 1f-1 0.041089 -0.055635 0.038431 -0.035076 0.045239 -0.085679 7C 1f+2 0.006891 -0.024087 -0.010089 0.024576 -0.100702 0.022537 7C 1f-2 -0.002598 0.030963 -0.002851 0.067185 0.062498 -0.012605 7C 1f+3 0.005711 0.097539 -0.044334 0.108835 -0.026812 0.073105 7C 1f-3 -0.021309 0.002907 0.062780 0.016008 -0.104137 0.058710 8C 1s 0.002797 0.002264 -0.000042 -0.001276 0.001959 -0.000873 8C 2s 0.005524 0.006483 -0.000775 -0.006785 0.004850 -0.004128 8C 3s 0.078747 -0.098958 -0.022484 0.224111 0.050103 0.081197 8C 4s 0.613609 0.523725 0.459891 -0.846781 -0.302483 -0.276636 8C 5s -2.489348 -0.858581 0.856113 0.184139 1.116004 0.525337 8C 1pz 0.051404 0.137905 -0.059337 -0.107422 -0.006479 -0.001465 8C 1px -0.093572 0.058306 -0.090089 -0.053318 -0.086252 0.007499 8C 1py -0.027908 0.087297 -0.087839 -0.000380 0.031578 -0.032608 8C 2pz 0.623733 -0.081483 -0.110170 0.819643 0.270849 0.102973 8C 2px -1.017640 0.035996 -0.655571 -0.442614 -0.147860 0.273322 8C 2py -0.394054 0.694714 -0.221174 -1.630205 -0.583627 -0.345720 8C 3pz 0.255880 0.086759 -0.129830 -0.028303 -0.205152 -0.161349 8C 3px 0.206777 0.039945 -0.102179 -0.302873 -0.341462 -0.031676 8C 3py -0.396486 -0.170919 0.205613 0.077185 0.196994 0.024406 8C 1dz2 0.002184 -0.068265 0.067997 0.062941 -0.006149 -0.009125 8C 1dxz 0.140340 -0.006463 0.052855 0.106579 0.079331 0.007945 8C 1dyz 0.016799 -0.008615 0.062653 0.013642 0.018690 -0.006773 8C 1dx2y2 -0.050267 -0.019887 -0.021051 -0.107794 -0.106060 -0.014000 8C 1dxy -0.114242 0.042344 -0.035021 -0.042371 0.031587 -0.007510 8C 2dz2 -0.040091 0.071699 -0.055197 -0.130298 0.004774 0.069706 8C 2dxz -0.325224 0.177750 -0.250661 -0.484583 -0.251548 -0.191615 8C 2dyz -0.210337 -0.174591 -0.266207 0.170159 -0.183501 0.094679 8C 2dx2y2 0.167985 0.023411 -0.057334 0.425414 0.106196 0.030736 8C 2dxy 0.325010 0.110602 -0.040358 0.024714 0.155467 0.010421 8C 1f0 -0.098447 0.000969 -0.001890 -0.039907 0.008849 -0.037382 8C 1f+1 -0.056707 -0.072988 -0.009718 0.008854 -0.107212 0.032930 8C 1f-1 -0.040661 0.052692 -0.025805 -0.047542 0.023743 -0.048558 8C 1f+2 0.000062 0.001494 0.018940 0.024208 0.019849 0.013020 8C 1f-2 0.010824 -0.010166 0.034913 -0.003696 0.006097 -0.042413 8C 1f+3 0.011614 0.101782 -0.112333 -0.052221 -0.034919 -0.007235 8C 1f-3 0.086726 -0.020836 0.064604 0.012185 0.051872 0.026968 9C 1s -0.001459 0.004568 -0.004841 0.007837 -0.000073 -0.000165 9C 2s -0.008159 0.018085 -0.018770 0.030784 -0.002953 -0.000633 9C 3s 0.025409 -0.192544 0.522285 -0.292211 0.145027 0.096542 9C 4s 0.369983 0.419687 -2.644123 0.424943 -0.375163 -0.699175 9C 5s -1.300595 0.801060 0.345115 0.272031 -0.975917 0.886047 9C 1pz 0.070102 -0.056563 -0.134181 -0.086760 0.024982 -0.100751 9C 1px -0.016656 -0.114749 0.089662 -0.028691 -0.053328 -0.099214 9C 1py -0.044707 0.138628 -0.101584 0.164614 0.058687 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-0.005384 0.030635 6C 1py 0.012987 0.022265 -0.024272 0.016814 0.075055 -0.064816 6C 2pz 1.333208 1.206441 -0.831786 0.359286 0.353599 -0.850983 6C 2px 0.832809 -0.027695 -0.380567 0.189569 0.377580 -1.157386 6C 2py -1.689802 -1.235342 1.080760 -0.505712 -1.045086 1.222478 6C 3pz 0.709586 0.536052 -0.826462 -0.201663 0.093389 0.354015 6C 3px 0.175710 0.013305 -0.066086 0.770241 0.007538 -0.011512 6C 3py -0.963813 -0.298696 1.056520 -0.127235 -0.281173 -0.667845 6C 1dz2 -0.112480 0.010507 -0.024031 0.104389 0.280429 -0.054505 6C 1dxz -0.100254 -0.036881 0.097738 -0.038690 0.251771 -0.026673 6C 1dyz 0.229413 0.150048 -0.095529 -0.042682 -0.150862 -0.202551 6C 1dx2y2 0.095131 -0.175760 -0.108421 0.047729 0.338993 -0.105699 6C 1dxy 0.036899 0.089424 -0.007733 0.020063 0.125839 -0.007908 6C 2dz2 0.140705 -0.413127 0.009708 -0.311746 -0.422613 -0.031886 6C 2dxz 0.486955 0.539150 -0.425342 0.279522 -0.046980 -0.044355 6C 2dyz -0.788906 -0.911212 0.561162 0.145439 -0.116363 1.124152 6C 2dx2y2 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0.013657 -0.030170 -0.035126 7C 1py 0.017099 0.003894 -0.049361 -0.012296 0.015817 -0.010366 7C 2pz 0.035887 -2.132128 1.116604 0.639198 -0.971997 1.838860 7C 2px -0.060766 -0.266373 0.228382 0.080952 0.358051 0.504271 7C 2py -0.054975 -1.216719 0.975385 0.347756 -0.405718 0.997122 7C 3pz -0.468406 -0.594180 0.837832 -0.548109 0.636329 -0.010796 7C 3px 0.206597 -0.144563 -0.033949 0.738104 -0.026252 0.206243 7C 3py -0.271210 -0.190475 0.675435 -0.124244 0.550422 -0.266301 7C 1dz2 -0.042978 0.087317 0.002365 0.031980 0.022674 -0.314395 7C 1dxz -0.044711 -0.025356 0.131321 -0.014733 -0.004887 -0.153450 7C 1dyz 0.138732 0.176723 -0.285550 -0.114956 0.160388 -0.003930 7C 1dx2y2 0.000178 0.054023 0.256202 -0.017024 0.074997 -0.056002 7C 1dxy -0.052882 0.112903 -0.041452 -0.064972 0.160157 -0.010853 7C 2dz2 -0.077518 -0.620868 0.200441 -0.201980 0.014330 1.118566 7C 2dxz 0.210448 -0.331234 0.006726 0.359888 -0.451760 0.296431 7C 2dyz -0.347955 -1.455126 0.752979 0.353561 -0.759333 0.654340 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-0.776505 2C 3pz 0.106104 -0.260329 0.181479 0.400100 0.140452 -0.268865 2C 3px -0.336138 0.410220 -0.016873 -0.426656 -0.186820 -0.230062 2C 3py -0.361367 -0.179718 0.096334 -0.042676 0.042161 -0.163541 2C 1dz2 -0.041818 -0.050939 0.069546 -0.073890 -0.051438 -0.031058 2C 1dxz -0.017809 0.007185 -0.011116 -0.002171 -0.000989 0.052005 2C 1dyz 0.217227 0.009534 -0.072024 0.048173 0.153855 0.098396 2C 1dx2y2 0.012634 -0.015463 0.027390 -0.004486 -0.013491 -0.031448 2C 1dxy 0.059424 -0.073523 0.075557 -0.025544 -0.014873 0.026774 2C 2dz2 -0.609164 0.293619 0.022510 -0.200108 -0.355257 -0.602730 2C 2dxz -0.065891 0.151265 -0.162658 0.360068 0.024672 -0.027086 2C 2dyz -1.371052 0.305136 0.081573 -0.244208 -0.685696 -0.644978 2C 2dx2y2 0.139147 0.116083 -0.057666 -0.169216 -0.011038 0.316810 2C 2dxy -0.226974 0.338160 -0.288129 -0.019498 -0.085385 0.108739 2C 1f0 -0.026537 0.002548 -0.023290 -0.020547 0.015781 -0.030212 2C 1f+1 -0.046457 0.021809 -0.025196 0.104300 0.028847 -0.012189 2C 1f-1 -0.339069 0.117171 -0.046250 -0.049413 -0.133372 -0.196403 2C 1f+2 0.044910 -0.010451 0.009895 -0.004319 0.021236 0.066921 2C 1f-2 -0.091433 0.067716 -0.075025 0.057179 -0.003908 -0.000327 2C 1f+3 -0.011866 0.040121 -0.030713 0.026401 -0.027219 -0.007716 2C 1f-3 -0.128305 0.040868 0.005928 -0.047397 -0.081960 -0.187373 3C 1s 0.008714 -0.000693 -0.001676 -0.004705 -0.001985 -0.002306 3C 2s 0.026565 -0.006021 -0.001213 -0.015576 -0.005786 -0.011520 3C 3s -0.735837 -0.423915 0.100789 0.355660 0.331959 -0.294155 3C 4s 4.009426 3.439051 -1.165788 -1.531507 -2.283942 2.460883 3C 5s -0.760873 -1.451502 0.447965 1.322002 -0.587531 1.323957 3C 1pz -0.136497 -0.112933 0.094305 0.054774 0.071294 -0.085154 3C 1px 0.048563 -0.063740 -0.024354 -0.077129 0.104607 -0.157454 3C 1py 0.222785 0.089550 -0.075505 -0.068990 -0.088262 0.139479 3C 2pz 2.046234 0.920647 -0.148771 -1.030696 -0.839231 0.725630 3C 2px 2.105440 1.787580 -0.109575 -0.408542 -2.018292 0.557094 3C 2py -2.194522 -1.862410 0.211126 0.718049 0.964479 -1.357377 3C 3pz -0.060919 -0.085632 0.105032 0.200487 -0.027015 0.149376 3C 3px 0.020556 0.405506 -0.275725 -0.335187 0.120826 0.307202 3C 3py -0.152979 0.212443 -0.220371 -0.285263 -0.002847 -0.216273 3C 1dz2 -0.087391 0.181351 0.022888 0.041120 0.082661 0.158962 3C 1dxz 0.030145 0.024525 -0.061052 -0.024086 -0.004743 -0.045428 3C 1dyz 0.189132 0.146780 0.003924 -0.036079 -0.096658 0.101046 3C 1dx2y2 -0.021511 -0.059119 0.023618 0.045420 -0.002527 0.018796 3C 1dxy 0.065619 0.031806 0.031045 -0.047967 0.009778 0.005823 3C 2dz2 0.025852 -0.195199 -0.007959 -0.119811 0.054960 -0.171804 3C 2dxz 0.156982 0.225057 0.298079 0.104418 -0.315702 0.209694 3C 2dyz -1.428365 -1.109860 0.326064 0.681643 0.396536 -0.465844 3C 2dx2y2 -0.495208 -0.112700 -0.094893 0.081312 -0.184908 -0.140699 3C 2dxy -0.295843 -0.507078 -0.212993 0.115838 0.386123 -0.350484 3C 1f0 -0.094989 -0.188305 -0.026938 0.062623 0.010056 -0.080807 3C 1f+1 0.184795 -0.002140 0.006943 -0.048480 -0.014165 -0.070052 3C 1f-1 -0.119574 -0.066894 0.038029 0.098876 -0.070790 0.035938 3C 1f+2 -0.077298 -0.056050 0.002379 0.100617 -0.002310 0.030323 3C 1f-2 -0.070988 -0.153411 -0.053728 -0.029768 0.100267 -0.077710 3C 1f+3 0.091494 0.200626 0.047595 -0.081220 0.035475 0.129863 3C 1f-3 -0.005246 -0.038726 0.083518 0.081586 -0.227761 -0.034519 4C 1s -0.003479 0.004829 -0.006875 0.001530 -0.000937 -0.000100 4C 2s -0.010165 0.013647 -0.022125 0.007174 -0.000952 -0.001507 4C 3s -0.869568 0.410654 0.186878 -0.895255 -0.561826 -0.026633 4C 4s 4.764241 -2.147770 -0.263567 3.916723 2.991757 0.472324 4C 5s 1.128823 -0.073398 -0.021957 0.862235 0.145814 -0.341760 4C 1pz 0.075037 -0.035598 -0.004099 -0.023443 0.050372 0.035686 4C 1px 0.003863 0.004854 0.017241 0.010065 -0.011977 0.011828 4C 1py 0.019068 -0.016463 0.048370 -0.014656 -0.013177 0.011022 4C 2pz -2.221267 0.439083 0.420754 0.027956 -1.179749 -2.204188 4C 2px -0.143968 0.267080 -0.657442 1.156679 0.318688 0.672036 4C 2py -1.161049 0.337418 -0.205121 0.535040 -0.364889 -0.880639 4C 3pz 0.515167 -1.293699 0.709458 0.962202 0.814068 -0.575923 4C 3px 0.213225 -0.634971 0.296751 0.365075 0.239417 -0.043957 4C 3py 0.756087 -0.531530 0.438711 0.673281 0.437954 -0.533962 4C 1dz2 -0.236087 0.072770 0.035377 0.101918 -0.105490 -0.087743 4C 1dxz -0.025050 -0.099116 0.174868 -0.080580 -0.116240 -0.266862 4C 1dyz -0.196430 0.124423 -0.158968 -0.075044 -0.025586 -0.090872 4C 1dx2y2 -0.063129 0.109247 0.088150 -0.195869 -0.113479 0.085537 4C 1dxy -0.169132 0.034867 0.059569 -0.279678 -0.086108 -0.077435 4C 2dz2 0.861851 -0.393018 0.348089 -0.744440 0.188313 -0.102810 4C 2dxz 0.317350 0.642561 -1.053438 0.654706 0.500862 1.572003 4C 2dyz 1.269634 -0.532717 0.155574 0.351343 0.499598 0.511387 4C 2dx2y2 0.190862 -0.273547 -0.151935 0.854736 0.308393 -0.415975 4C 2dxy 0.582715 -0.066805 -0.520273 1.462524 0.629658 0.772366 4C 1f0 -0.193460 0.059351 0.073412 -0.046318 -0.087963 0.011746 4C 1f+1 -0.169230 0.089677 -0.006196 -0.201417 -0.111302 0.063562 4C 1f-1 -0.217302 0.039267 -0.002556 -0.076741 -0.112605 -0.163662 4C 1f+2 0.121563 -0.155664 0.147274 0.025657 -0.002580 -0.077198 4C 1f-2 -0.008933 0.063233 -0.028482 0.066570 0.013624 -0.011201 4C 1f+3 -0.047345 -0.064814 0.115804 0.011033 -0.042951 -0.058522 4C 1f-3 -0.069757 0.121005 0.051947 -0.233637 -0.091018 -0.034126 5C 1s -0.000681 0.005031 0.006271 -0.002222 0.008283 -0.004515 5C 2s -0.006109 0.013297 0.022025 -0.005469 0.030049 -0.016610 5C 3s 1.061739 0.901854 -0.866452 -0.574713 -1.113775 0.651020 5C 4s -5.339662 -4.624500 3.298029 3.080807 4.784026 -2.866348 5C 5s -0.695110 -0.671268 0.765544 0.221310 1.170087 -0.455767 5C 1pz -0.043339 -0.057895 -0.030164 -0.008714 -0.015948 -0.028380 5C 1px -0.005476 -0.017081 -0.012228 0.010679 0.007573 0.012262 5C 1py 0.100473 0.035273 0.041206 -0.039079 -0.036449 0.015604 5C 2pz 1.471767 1.167000 0.152818 -0.617223 0.269552 0.849711 5C 2px 0.858799 1.009456 0.867116 0.743234 -1.656886 0.488702 5C 2py -2.110304 -1.328471 -0.368093 0.741344 0.290122 -0.886818 5C 3pz -0.321065 -0.941420 0.333407 0.728152 0.123503 0.628713 5C 3px -0.070379 -1.059940 0.180817 0.584297 0.442779 -0.285831 5C 3py 0.839519 1.039909 -0.288968 -0.772828 -0.214971 -0.789526 5C 1dz2 -0.230789 0.058493 0.118125 0.193155 0.138381 0.157472 5C 1dxz -0.102586 0.024342 0.045225 -0.014268 0.317054 0.074851 5C 1dyz -0.147004 -0.382719 0.044217 0.073815 0.152312 -0.107551 5C 1dx2y2 -0.108203 0.101851 -0.255665 -0.083288 0.159018 0.056462 5C 1dxy -0.118534 0.051570 0.113511 0.226962 -0.263497 0.087426 5C 2dz2 0.569436 -0.020054 -0.687676 -0.754428 0.286197 -0.269638 5C 2dxz -0.374611 0.140766 0.029989 0.346442 -1.104263 -0.002057 5C 2dyz 1.266901 1.684091 -0.137143 -0.254715 -1.673910 0.718512 5C 2dx2y2 0.302459 0.120775 1.047822 0.682437 -1.186927 0.076870 5C 2dxy 0.735011 -0.010389 -0.560468 -1.110817 1.194185 -0.015186 5C 1f0 -0.022598 0.037153 -0.026071 0.095532 -0.082684 -0.016652 5C 1f+1 0.084980 0.106160 -0.120402 -0.115469 -0.017774 0.042862 5C 1f-1 0.005999 -0.106264 0.006673 -0.019484 -0.153443 -0.039860 5C 1f+2 -0.096738 -0.085047 -0.056731 0.011714 0.044124 -0.037202 5C 1f-2 -0.073313 -0.243864 -0.019375 0.030726 0.172119 -0.114773 5C 1f+3 0.220658 0.159900 -0.173789 -0.128097 -0.044481 0.008272 5C 1f-3 -0.128082 -0.159832 0.089703 0.137368 0.109587 -0.011911 6C 1s -0.001798 -0.002590 0.007156 0.000253 0.010799 -0.004823 6C 2s -0.003860 -0.003699 0.025575 0.000237 0.038628 -0.017145 6C 3s -0.473296 -1.379916 -0.821861 0.236050 -1.247769 0.606976 6C 4s 2.233381 6.796635 2.962417 -0.996019 5.366701 -2.675606 6C 5s -0.210407 0.778735 0.338289 -0.381229 1.000516 -0.443544 6C 1pz -0.020004 -0.031152 0.015560 0.041090 -0.025972 -0.013684 6C 1px 0.028946 -0.007709 0.041552 0.004597 0.006678 -0.015865 6C 1py 0.051772 0.057057 -0.034621 0.011684 0.044876 -0.030562 6C 2pz 0.709351 1.245660 0.281721 -0.375821 1.050797 0.219394 6C 2px 0.152637 0.151691 -1.437535 -1.152324 1.273690 -0.858326 6C 2py -1.018291 -1.479313 0.020685 0.366970 -1.417835 0.239696 6C 3pz -0.452882 -1.378297 -0.197646 -0.112925 0.684763 0.200306 6C 3px 0.012784 -1.268890 -0.104317 0.272217 -0.360266 0.205250 6C 3py 1.090179 1.506375 0.177872 0.146977 -0.775721 -0.333798 6C 1dz2 0.165716 0.136517 0.125181 0.174028 -0.057456 -0.176512 6C 1dxz 0.047034 0.015622 -0.018124 0.012193 0.054673 -0.268520 6C 1dyz 0.075820 0.339595 -0.014657 -0.172710 0.141221 -0.055583 6C 1dx2y2 -0.000023 -0.162585 -0.282444 0.004263 0.049416 -0.170857 6C 1dxy 0.091800 0.117578 0.207607 0.195237 -0.199906 0.093311 6C 2dz2 -0.479545 -0.658069 -0.999292 -0.503444 0.245837 0.026038 6C 2dxz 0.267715 0.074729 0.500468 0.340483 -0.292889 0.547995 6C 2dyz -0.494101 -1.560555 0.334196 0.873984 -1.341333 0.906939 6C 2dx2y2 0.220691 0.532525 1.495742 0.566185 -0.563353 0.833758 6C 2dxy -0.444210 -0.815635 -1.222187 -0.769660 0.238801 -0.567121 6C 1f0 -0.001826 -0.034203 -0.015507 -0.085114 -0.030469 -0.069819 6C 1f+1 0.135577 0.190539 0.114194 0.031323 0.039956 0.025379 6C 1f-1 -0.013192 -0.045401 -0.053656 0.089137 0.032044 -0.092709 6C 1f+2 -0.052326 -0.059362 0.065064 0.038194 -0.051480 0.048973 6C 1f-2 0.002705 -0.188720 0.114507 0.134190 -0.143710 0.039592 6C 1f+3 0.166607 0.253363 0.175162 -0.018292 0.011377 -0.063735 6C 1f-3 -0.039213 -0.238547 -0.099074 0.016562 -0.088054 0.055362 7C 1s 0.005842 -0.003223 -0.005708 0.004388 -0.002145 -0.004112 7C 2s 0.019313 -0.006236 -0.019139 0.015192 -0.006449 -0.015782 7C 3s 0.453405 -0.974734 0.381429 -0.411783 0.243086 0.979124 7C 4s -2.346871 4.739667 -1.251309 1.515950 -1.218385 -4.786719 7C 5s -0.549503 0.584929 -0.086208 0.343670 -0.144359 -0.647981 7C 1pz -0.012166 -0.029330 0.024974 0.026644 0.016947 0.051386 7C 1px -0.023578 -0.003952 -0.008213 0.000543 0.022284 -0.003084 7C 1py 0.023430 -0.008355 -0.052928 0.021280 0.006035 -0.020545 7C 2pz -0.020573 0.467412 -0.896557 -0.040028 -1.710091 -2.073018 7C 2px -0.080927 -0.564860 0.947862 -1.527967 -0.223928 -0.382859 7C 2py -0.177792 -0.033610 0.151978 -0.680829 -0.979194 -1.104740 7C 3pz 1.213527 -1.880987 -0.355064 -0.024698 -0.600589 0.314202 7C 3px 0.390678 -0.791771 0.020592 0.026176 -0.011865 0.182613 7C 3py 1.044964 -1.025051 -0.193782 -0.234548 -0.496577 0.177026 7C 1dz2 -0.044568 -0.008210 0.083291 0.136374 0.167609 0.210953 7C 1dxz -0.223822 0.008437 0.234895 -0.188828 0.124724 0.084289 7C 1dyz 0.276358 -0.139226 -0.141985 0.038401 0.046641 0.034112 7C 1dx2y2 -0.047219 -0.218779 0.167800 -0.088508 -0.037310 0.086894 7C 1dxy 0.168832 -0.208929 0.133692 -0.245898 -0.000660 0.022779 7C 2dz2 -0.009887 -0.121938 0.368207 -1.117778 -0.615536 -0.897531 7C 2dxz 0.649228 0.011055 -1.393310 1.492563 -0.401979 -0.069246 7C 2dyz -0.638605 0.712289 -0.060835 -0.107525 -0.534851 -0.913859 7C 2dx2y2 -0.394832 0.784321 -0.295227 0.523292 0.354178 -0.106381 7C 2dxy -0.341849 1.065035 -0.921056 1.466928 -0.088341 -0.287310 7C 1f0 -0.039946 0.087999 -0.125906 0.007031 -0.016434 -0.115837 7C 1f+1 -0.088343 0.208219 -0.033712 0.074676 -0.013019 -0.131969 7C 1f-1 -0.097799 0.090690 -0.046014 0.052400 -0.099855 -0.140425 7C 1f+2 0.224337 -0.129692 -0.145062 0.111568 0.005453 0.048805 7C 1f-2 0.014832 -0.003299 0.044587 -0.127839 -0.046398 -0.054270 7C 1f+3 0.016747 -0.063840 -0.110148 0.055080 0.009670 0.022101 7C 1f-3 -0.143999 0.241721 -0.100981 0.120733 0.047264 -0.010402 8C 1s -0.006002 -0.003206 -0.002641 -0.003435 0.000842 0.004119 8C 2s -0.015538 -0.006666 -0.002899 -0.013889 0.007172 0.013771 8C 3s 0.303487 0.610901 0.137613 -0.061258 0.541180 -0.224299 8C 4s -2.026715 -4.137129 -1.477341 1.235500 -3.996888 1.137760 8C 5s 1.356182 2.220896 0.593941 0.458637 -1.774806 -0.032481 8C 1pz -0.087786 -0.156883 -0.142049 0.043481 -0.146793 0.058197 8C 1px 0.101707 0.003655 0.060477 0.121471 -0.213162 0.016956 8C 1py 0.155875 0.150552 0.135076 -0.016934 0.242129 -0.020389 8C 2pz 0.676980 1.540337 0.331239 0.016153 1.521300 -0.603764 8C 2px 1.324675 1.799832 -0.212844 -0.811117 1.436791 -1.292407 8C 2py -0.844330 -2.004628 -0.276872 0.778628 -2.035398 0.526871 8C 3pz -0.205465 -0.234121 -0.104376 -0.129110 0.227773 0.009763 8C 3px -0.108458 0.492614 0.261801 -0.105120 0.139294 0.181181 8C 3py -0.038796 0.417491 0.173957 0.103544 -0.343211 -0.080099 8C 1dz2 0.017366 -0.074258 0.021772 0.144099 -0.104635 -0.156913 8C 1dxz -0.058950 -0.055930 -0.087774 -0.011664 0.042563 0.020807 8C 1dyz -0.132287 -0.139588 -0.001190 0.076503 -0.167442 0.046738 8C 1dx2y2 0.029160 0.079262 0.037621 -0.000099 -0.026533 -0.028928 8C 1dxy 0.000097 -0.042200 0.033751 0.000705 -0.004123 0.024136 8C 2dz2 0.090393 0.043842 -0.098924 -0.199463 0.088190 0.061513 8C 2dxz 0.167439 -0.029135 0.476047 0.251294 -0.330194 0.196028 8C 2dyz 0.933076 1.413665 0.501956 -0.231021 0.797650 -0.282921 8C 2dx2y2 0.221041 0.128135 0.094182 -0.008524 0.257754 0.112462 8C 2dxy -0.115405 0.405090 -0.406076 -0.284876 0.487971 -0.156392 8C 1f0 -0.030749 -0.169290 0.049460 0.075314 -0.071441 -0.011070 8C 1f+1 0.144689 0.039994 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0.105029 0.011105 0.065329 2C 1s 0.007119 0.000165 0.003541 0.010181 0.005460 0.005548 2C 2s 0.026256 0.000321 0.012640 0.038631 0.021161 0.027479 2C 3s -0.703587 -0.033990 -0.087136 -0.825132 -0.277655 -0.058921 2C 4s 2.715851 0.399648 -0.330747 2.839307 0.255846 -1.784254 2C 5s 1.424796 0.769754 0.118868 1.066082 0.688381 0.541187 2C 1pz -0.106435 0.015904 0.040311 -0.082150 -0.027531 0.125179 2C 1px -0.162501 -0.009180 -0.042578 -0.055080 0.043826 0.068238 2C 1py -0.094305 -0.044185 -0.055729 -0.092557 0.020633 0.139471 2C 2pz 2.097118 0.685650 0.213290 2.240764 0.388078 -0.672990 2C 2px 1.394756 0.236328 -0.555736 0.829424 -0.282057 -0.813712 2C 2py 1.981812 -0.258602 -0.746572 1.619140 0.300927 -1.085222 2C 3pz 0.317945 0.232667 -0.126069 0.217561 0.023299 0.042761 2C 3px -0.058988 -0.128106 0.349425 0.058914 0.200353 0.300992 2C 3py 0.113285 0.093931 0.123058 0.249319 0.173125 0.094524 2C 1dz2 -0.082020 -0.061112 -0.061883 0.005044 0.044456 -0.016822 2C 1dxz 0.010839 -0.032695 -0.076658 -0.005925 -0.013025 -0.070425 2C 1dyz -0.124691 0.047413 0.062591 -0.094213 -0.050644 0.123552 2C 1dx2y2 0.042007 -0.005403 -0.012570 0.059301 0.035017 0.007090 2C 1dxy -0.019646 -0.086439 -0.106901 0.116603 0.093581 0.068766 2C 2dz2 0.385511 0.234463 0.054777 0.361787 0.018796 -0.228242 2C 2dxz 0.571779 0.231937 -0.044967 0.478754 -0.014680 0.038072 2C 2dyz 0.923743 0.073232 -0.147601 0.800667 0.155123 -0.526314 2C 2dx2y2 -0.254499 -0.183338 0.063713 -0.217443 -0.033446 0.031533 2C 2dxy 0.480329 0.028703 -0.026978 0.386908 0.021779 -0.069702 2C 1f0 -0.049425 0.034682 0.047168 -0.000860 0.013413 0.079651 2C 1f+1 0.065011 0.084337 0.037084 -0.055889 -0.089515 -0.059402 2C 1f-1 0.145323 0.062299 -0.010032 0.138725 0.051020 -0.029341 2C 1f+2 -0.025968 -0.004050 0.058940 -0.071824 -0.031992 -0.023025 2C 1f-2 0.197421 0.048644 -0.009241 0.109755 -0.024452 -0.034813 2C 1f+3 0.049189 0.041497 0.002259 0.061763 -0.011858 -0.024861 2C 1f-3 -0.017341 0.061870 0.026551 0.028931 0.027611 0.000940 3C 1s 0.008020 0.001464 0.000218 -0.003822 -0.001323 0.000268 3C 2s 0.031851 0.003602 0.001888 -0.017973 -0.007129 0.000325 3C 3s -0.268171 -0.426375 -0.452600 0.185407 0.309429 0.048925 3C 4s -0.653986 2.142525 2.140596 0.496057 -1.233641 -0.281320 3C 5s -0.493345 0.161643 2.521424 -1.732885 -0.349442 -0.461497 3C 1pz 0.026393 -0.084373 -0.036146 -0.077740 0.019167 -0.015185 3C 1px 0.066591 -0.129623 -0.217609 0.015925 0.016338 -0.034351 3C 1py -0.120914 0.117575 0.099348 0.055987 -0.041180 -0.044148 3C 2pz 0.599899 1.339699 1.411229 0.070572 -1.081146 -0.453227 3C 2px -0.489211 0.382232 0.754902 0.054995 0.356650 0.170382 3C 2py -0.287439 -1.153476 -1.567759 -0.097779 0.783627 0.008545 3C 3pz -0.087110 0.008481 0.337460 -0.032540 -0.125656 -0.056542 3C 3px 0.319384 0.288237 0.082566 -0.481429 -0.183269 -0.020896 3C 3py 0.174613 -0.066147 -0.527371 0.107852 0.132945 0.151393 3C 1dz2 -0.200433 -0.044427 0.025637 -0.001326 0.046141 -0.036244 3C 1dxz -0.033149 -0.032452 -0.099989 0.025556 0.017516 0.027152 3C 1dyz -0.053775 0.094022 0.095915 0.053388 0.029831 0.010044 3C 1dx2y2 -0.031305 -0.033018 0.018353 -0.070795 -0.002653 -0.028355 3C 1dxy 0.132735 0.082455 0.077697 0.003354 -0.028268 0.023485 3C 2dz2 0.133963 0.086222 -0.006900 0.123498 -0.211957 -0.126858 3C 2dxz 0.183133 0.216655 0.674271 -0.041458 -0.104821 -0.007647 3C 2dyz -0.100557 -0.594210 -0.286463 -0.294423 0.240736 0.029920 3C 2dx2y2 -0.009468 -0.194033 -0.305212 -0.223759 0.293992 0.048910 3C 2dxy -0.147045 -0.325112 -0.716454 0.141164 0.137388 0.079455 3C 1f0 -0.058984 -0.072475 -0.105648 0.000239 0.011349 -0.013275 3C 1f+1 0.152495 0.060072 0.029504 0.131909 0.004299 0.048962 3C 1f-1 -0.166261 -0.060079 0.017914 0.018918 0.065035 -0.016324 3C 1f+2 -0.081017 -0.016787 0.014216 -0.046063 0.044507 0.061016 3C 1f-2 0.060991 -0.036321 -0.148029 0.022679 0.001553 -0.033718 3C 1f+3 -0.020899 0.087212 0.132449 0.041673 -0.052353 -0.073228 3C 1f-3 0.002962 0.018800 0.141367 0.050759 0.083205 0.037715 4C 1s -0.005586 0.002170 -0.001360 -0.012872 -0.002465 -0.000520 4C 2s -0.020478 0.007238 -0.003041 -0.042382 -0.007756 0.002664 4C 3s 0.858263 -0.282492 -0.004690 1.232295 0.229309 -0.599163 4C 4s -3.952603 0.802213 0.317328 -5.339116 -0.909782 2.891980 4C 5s -1.087471 0.350027 0.202176 -1.249042 -0.078473 0.594810 4C 1pz -0.018941 -0.016494 0.027289 0.041740 0.022469 0.062898 4C 1px 0.002674 0.026570 0.031620 -0.029265 0.017097 -0.042557 4C 1py 0.018133 -0.028927 0.001080 0.022946 0.016236 -0.020092 4C 2pz 1.481872 0.699817 0.031550 1.144951 0.310359 -0.512301 4C 2px 1.709364 0.182780 -0.813739 0.884459 -0.675150 -0.810769 4C 2py 1.418422 0.621322 -0.135768 0.930263 -0.130463 -0.447934 4C 3pz 0.234147 0.671329 0.353262 0.527173 0.710387 1.050426 4C 3px -0.233248 -0.124917 -0.623739 0.129535 -0.053206 0.048623 4C 3py 0.042809 0.319539 -0.156267 0.291509 0.385840 0.686058 4C 1dz2 0.286700 -0.056234 -0.214477 0.098977 0.007973 -0.162997 4C 1dxz -0.183122 -0.059979 -0.032042 0.019591 0.181013 0.215173 4C 1dyz 0.005414 0.157899 0.109971 0.144533 0.003356 0.048671 4C 1dx2y2 -0.000158 -0.221243 -0.162984 0.081128 0.048701 -0.139395 4C 1dxy -0.143971 -0.138963 0.065983 -0.094177 0.059254 0.048909 4C 2dz2 -1.758898 -0.083825 0.942717 -1.177405 0.126086 0.691401 4C 2dxz 1.477524 -0.025067 -0.326610 0.692953 -0.543286 -0.692915 4C 2dyz -0.874154 -0.294868 0.087579 -1.000029 -0.056424 0.452619 4C 2dx2y2 0.204185 0.639539 -0.088660 0.103743 -0.119060 0.365896 4C 2dxy 0.954280 0.362507 -0.481207 0.204040 -0.487940 -0.243510 4C 1f0 0.115754 -0.100245 -0.047433 -0.035075 -0.010562 -0.146283 4C 1f+1 0.080610 -0.147668 -0.067670 0.158239 0.095585 -0.068670 4C 1f-1 0.047260 0.070776 0.028662 0.084731 0.014364 -0.058425 4C 1f+2 -0.134639 0.021427 -0.059087 -0.068032 -0.000229 -0.016886 4C 1f-2 0.114221 -0.009783 0.006517 0.056507 -0.002507 0.076398 4C 1f+3 -0.096730 -0.015611 0.017346 -0.134274 -0.009073 -0.031012 4C 1f-3 -0.098196 -0.001381 0.051551 -0.070893 -0.014892 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0.214993 -0.406267 4C 1pz 0.001267 0.000067 0.026988 -0.137935 0.042493 0.008454 4C 1px 0.021534 -0.058402 0.016681 0.034620 -0.010721 -0.007053 4C 1py 0.006649 -0.009484 -0.002587 -0.020955 -0.037055 0.047067 4C 2pz -1.300218 -0.512524 0.193474 2.424892 -0.481250 -0.572348 4C 2px -0.309860 -0.220115 -0.012142 -0.246724 -0.403471 0.095416 4C 2py -0.875995 -0.410349 0.108204 1.022948 -0.132441 -0.498023 4C 3pz -0.963342 -3.028387 -0.044064 0.444002 -0.753676 1.902436 4C 3px 0.447341 -0.771878 0.671804 -0.624275 0.781355 -0.194990 4C 3py -0.448338 -2.157315 -0.017136 0.104630 -0.128995 1.054444 4C 1dz2 -0.105966 -0.088221 0.073081 0.152669 -0.207669 0.010755 4C 1dxz 0.008860 -0.114401 0.162839 0.014529 0.123745 -0.116186 4C 1dyz -0.054072 0.111844 0.064024 -0.051931 0.219004 -0.223777 4C 1dx2y2 0.117226 0.152336 0.056140 -0.105631 -0.059544 0.103634 4C 1dxy 0.033956 0.231462 -0.002989 0.008977 0.062008 -0.002530 4C 2dz2 0.674717 0.593683 -0.474411 -0.107151 0.371392 0.333577 4C 2dxz 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-0.054997 -0.026809 0.039608 0.034956 5C 1f+1 0.064239 0.201134 0.059244 0.146493 0.249964 0.272121 5C 1f-1 0.123445 0.115563 0.112971 0.120740 0.209983 0.117349 5C 1f+2 0.059468 -0.177479 -0.007159 -0.143799 -0.067308 -0.131888 5C 1f-2 -0.028724 0.086414 -0.089969 0.077686 -0.205866 0.077606 5C 1f+3 -0.184078 -0.028964 -0.081222 -0.069277 0.012755 -0.024374 5C 1f-3 -0.044239 0.145331 -0.020133 0.042183 -0.026834 0.175960 6C 1s -0.000431 0.001648 0.001656 0.004405 0.000350 -0.003060 6C 2s -0.003438 0.003268 0.005801 0.011822 0.001203 -0.007398 6C 3s 0.096223 0.011141 -0.269705 -0.114044 -0.041928 0.175242 6C 4s -0.277354 -0.311029 1.486809 0.532854 -0.030631 -0.633740 6C 5s 0.462095 0.265814 0.111033 0.482742 -0.528130 -0.470674 6C 1pz 0.040566 0.042822 0.039451 0.016642 0.043415 -0.103590 6C 1px -0.024144 0.013818 -0.019894 -0.023406 -0.018007 0.008400 6C 1py 0.020799 -0.029875 -0.018037 -0.101002 -0.022530 0.059669 6C 2pz 0.094019 -0.335124 -0.136169 -0.041385 -0.577606 0.433779 6C 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-0.089322 0.051284 -0.059211 -0.028761 6C 1f+1 0.082765 0.195698 0.066927 -0.167262 0.078698 -0.320523 6C 1f-1 0.146008 0.124704 0.102216 -0.160165 0.103521 -0.169288 6C 1f+2 0.054980 -0.186018 0.036188 0.126732 0.015187 0.136919 6C 1f-2 -0.096053 0.061520 -0.070820 -0.023940 -0.114142 -0.018891 6C 1f+3 -0.182521 -0.033710 -0.039309 0.073885 -0.013558 0.028913 6C 1f-3 -0.049228 0.153704 -0.071706 -0.016170 -0.012204 -0.163735 7C 1s 0.001824 0.000059 0.000083 -0.003688 -0.001062 0.002263 7C 2s 0.006752 -0.004181 -0.002409 -0.009322 -0.003804 0.008595 7C 3s -0.212030 0.194803 0.234599 -0.061405 0.190487 -0.114832 7C 4s 1.011436 -1.611263 -0.580783 0.448417 -1.097216 0.618168 7C 5s -0.376368 0.169018 0.612450 0.190200 -0.562975 0.106556 7C 1pz 0.040233 0.055275 -0.020869 -0.059705 0.016319 0.012232 7C 1px 0.035318 0.015806 -0.071747 0.021856 -0.033303 0.037055 7C 1py 0.007209 -0.005328 -0.025694 -0.003672 0.001747 -0.014787 7C 2pz -0.354268 -0.747839 0.898488 0.369977 -0.433661 0.066621 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521 3.37827 3.38573 3.38878 3.39869 3.40820 3.42613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.025583 0.034696 0.021739 -0.008588 0.005124 0.024724 0Cr 2s -0.050486 0.072612 0.042981 -0.012931 0.012153 0.051383 0Cr 3s -0.461309 0.632154 0.391897 -0.148033 0.095818 0.449811 0Cr 4s 0.860017 -1.275781 -0.758026 0.236997 -0.207207 -0.915061 0Cr 5s -1.601408 3.445919 1.964214 -0.341411 0.682643 2.638967 0Cr 6s 0.019874 -0.068243 0.026146 -0.130658 -0.017527 -0.202947 0Cr 1pz -0.003819 0.014017 -0.002470 0.003405 -0.015461 -0.016913 0Cr 1px -0.010897 -0.002984 -0.000110 0.002672 -0.001948 -0.005909 0Cr 1py 0.000530 0.006282 0.001224 -0.008314 -0.015445 0.006322 0Cr 2pz 0.016498 -0.065417 0.013184 -0.016832 0.072043 0.072366 0Cr 2px 0.051072 0.014271 -0.000169 -0.012841 0.009502 0.024536 0Cr 2py 0.001132 -0.031836 -0.000392 0.039907 0.064574 -0.023715 0Cr 3pz -0.053410 0.180993 -0.038135 0.036867 -0.242960 -0.190020 0Cr 3px 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-0.032578 -0.137415 0.109815 -0.038942 2C 1dxz 0.055260 0.019543 0.017736 -0.029721 0.024871 0.001972 2C 1dyz -0.104832 -0.114652 -0.116008 0.184096 -0.114540 -0.100158 2C 1dx2y2 -0.036246 -0.023044 0.061035 -0.017780 -0.005396 0.027361 2C 1dxy -0.012083 0.079711 -0.015985 0.024544 0.003832 -0.052698 2C 2dz2 -0.249407 0.264990 -0.007038 -0.228399 -0.076917 0.002962 2C 2dxz -0.269296 -0.016401 -0.227742 0.120564 0.194571 0.037566 2C 2dyz -0.388174 0.286807 0.096214 -0.181970 0.093021 0.129398 2C 2dx2y2 0.099330 -0.022263 0.068108 0.228231 -0.046390 0.086282 2C 2dxy -0.020127 0.107791 0.106705 0.068163 0.225055 0.244801 2C 1f0 -0.127051 -0.019908 -0.085102 0.119420 -0.100376 -0.035220 2C 1f+1 0.044020 0.110229 -0.203085 -0.027395 0.102802 -0.024768 2C 1f-1 -0.176973 0.114158 -0.071075 0.057421 0.017821 0.040575 2C 1f+2 -0.037136 -0.018323 -0.044943 0.058873 -0.008100 0.026519 2C 1f-2 -0.271358 -0.258357 0.178248 0.155811 -0.194343 0.033431 2C 1f+3 0.213624 0.329514 -0.129406 -0.180073 0.224753 0.005253 2C 1f-3 0.003868 0.003280 0.122181 -0.107981 0.023999 0.054804 3C 1s -0.001325 0.009036 -0.001137 -0.007299 0.003397 -0.003442 3C 2s -0.001849 0.026243 -0.003492 -0.028483 0.013221 -0.009939 3C 3s 0.107669 -0.238950 -0.161852 0.159523 -0.102753 0.022652 3C 4s -0.699274 0.265458 1.397210 1.208450 -0.689579 0.484808 3C 5s 1.108247 0.545289 -0.332660 0.467565 -0.507726 0.014570 3C 1pz 0.035057 -0.112043 -0.061202 -0.111139 0.039470 0.049395 3C 1px -0.001398 -0.033297 -0.021170 0.014877 -0.003383 -0.010087 3C 1py -0.104351 0.063145 0.039303 0.090076 0.036173 -0.045320 3C 2pz -0.648242 0.034029 0.553907 0.426556 0.167796 0.140645 3C 2px -0.573479 0.368629 0.016268 -0.509226 0.099454 0.123939 3C 2py -0.111729 -0.561012 -0.990908 -0.383073 0.628153 -0.268412 3C 3pz 0.111906 0.106919 -0.037825 0.154872 -0.070034 -0.082509 3C 3px 0.092497 0.161921 0.109604 0.030189 -0.316281 0.510960 3C 3py -0.110511 -0.001639 -0.036799 -0.179028 0.038812 0.058298 3C 1dz2 0.004702 -0.017313 0.052921 0.089297 0.002787 0.059568 3C 1dxz -0.057728 -0.028239 -0.031528 0.006904 0.009259 -0.025427 3C 1dyz -0.092358 0.109259 -0.012273 0.012158 0.036896 -0.039649 3C 1dx2y2 0.050831 -0.039273 -0.002601 -0.080816 0.049828 0.001012 3C 1dxy -0.059705 0.102400 -0.006000 -0.003172 -0.006973 -0.017111 3C 2dz2 -0.151523 -0.043233 0.032157 0.224328 0.124736 -0.081285 3C 2dxz 0.127705 0.047229 0.231182 -0.090432 -0.201956 0.209700 3C 2dyz 0.380489 -0.362182 -0.203413 -0.224708 -0.004694 0.105070 3C 2dx2y2 0.099881 -0.094888 -0.267706 -0.376495 0.073470 0.082801 3C 2dxy 0.134997 0.052961 -0.108202 0.159645 -0.019059 -0.307629 3C 1f0 0.057999 -0.057367 -0.000641 0.031239 0.002751 -0.022096 3C 1f+1 0.175343 0.112376 0.124498 0.111668 -0.192318 -0.007512 3C 1f-1 0.105787 0.010447 0.000038 0.064896 -0.025720 0.023256 3C 1f+2 -0.104553 -0.012319 -0.064654 -0.084742 0.057456 -0.070227 3C 1f-2 0.067103 0.012817 -0.026826 0.013453 -0.012006 -0.012541 3C 1f+3 -0.140489 -0.023956 -0.007814 0.045971 0.083501 0.043172 3C 1f-3 0.128181 0.076213 0.044192 0.005063 -0.083541 0.017829 4C 1s 0.003096 0.000015 0.001570 0.000383 -0.000281 0.002430 4C 2s 0.006138 0.001586 0.006301 0.003865 -0.002106 0.009215 4C 3s -0.154958 0.281912 0.092897 -0.130159 0.154874 0.120510 4C 4s 0.974568 -1.348143 -0.091353 0.702232 -0.684368 -0.518269 4C 5s 0.231444 -0.715667 0.293117 0.232919 -0.322194 0.506798 4C 1pz -0.062721 0.022304 0.041733 0.061014 -0.053103 0.034365 4C 1px 0.100589 0.069082 -0.023100 -0.093733 0.150133 0.056759 4C 1py -0.037719 -0.022305 0.043997 0.007848 0.006982 0.046103 4C 2pz -0.532124 0.388345 -0.228714 -0.911816 0.487670 -0.059447 4C 2px -0.818841 -0.403603 0.388243 0.601988 -0.896432 -0.158727 4C 2py -0.372487 0.485809 -0.328531 -0.297821 0.067663 -0.143542 4C 3pz -0.094335 -0.526257 -0.010395 -0.873961 0.649327 0.302328 4C 3px -0.785352 -0.193798 0.363055 0.686462 -1.242819 -0.446122 4C 3py -0.572952 -0.663552 0.459952 -0.094446 -0.200480 0.096720 4C 1dz2 -0.100521 -0.048248 -0.003532 -0.022436 0.067168 -0.010977 4C 1dxz -0.107066 -0.123238 0.010607 0.067368 -0.134708 -0.029589 4C 1dyz -0.063202 0.151423 -0.040451 0.036948 -0.004173 0.031198 4C 1dx2y2 0.085582 0.014348 0.201155 -0.091842 0.037123 0.043185 4C 1dxy -0.090085 0.063556 0.003509 0.075941 -0.026627 -0.044521 4C 2dz2 0.530012 -0.061251 0.251609 -0.026118 -0.199442 0.233629 4C 2dxz -0.008421 0.018955 0.675543 0.499429 0.081466 0.635160 4C 2dyz 0.618317 -0.303431 0.521902 -0.004691 -0.029014 0.243718 4C 2dx2y2 -0.475409 -0.231315 -0.626222 0.010440 -0.173903 -0.496414 4C 2dxy -0.264532 -0.323864 -0.271242 0.345070 -0.015265 -0.062478 4C 1f0 -0.005845 0.017159 -0.031522 0.020374 0.025859 0.015071 4C 1f+1 0.064968 0.120876 0.129326 0.012288 0.023673 0.119420 4C 1f-1 0.071079 0.015576 0.078002 -0.115170 0.009367 -0.003155 4C 1f+2 0.017719 -0.084500 0.062270 -0.142800 -0.024449 -0.071878 4C 1f-2 -0.254200 -0.244426 0.046078 0.193495 -0.114169 -0.017215 4C 1f+3 0.114940 0.227054 -0.291271 -0.063294 0.154615 -0.077772 4C 1f-3 -0.042004 -0.019431 0.186751 -0.066730 -0.012178 0.098552 5C 1s -0.003878 -0.000917 -0.003334 0.000792 0.002640 -0.001751 5C 2s -0.013305 -0.000372 -0.012292 0.001328 0.008690 -0.003207 5C 3s -0.055321 0.177403 0.360346 -0.138934 -0.043813 0.060922 5C 4s 0.396247 -0.615544 -2.154452 0.478386 0.118656 -0.220885 5C 5s -0.028986 0.219579 -0.627180 -0.175383 0.479040 -1.185487 5C 1pz -0.008612 0.013106 -0.023048 -0.013839 0.048629 -0.021960 5C 1px 0.019418 0.035670 0.005718 -0.014259 -0.056222 0.034603 5C 1py -0.012010 -0.036550 0.023499 0.048175 -0.007378 0.019595 5C 2pz -0.382770 0.291521 0.423409 0.591313 -0.342385 0.217626 5C 2px -0.333878 -0.001727 0.032915 -0.233904 0.341283 -0.061550 5C 2py 0.405177 -0.349145 -0.552986 -0.789891 0.314049 -0.219570 5C 3pz 0.711023 0.331691 0.063299 0.338413 -0.564327 0.145757 5C 3px 0.297381 -0.016443 -0.602233 -0.086603 0.380132 -0.702830 5C 3py -0.721803 -0.567918 0.377624 -0.371886 0.502200 -0.095654 5C 1dz2 0.152117 0.001172 0.076205 -0.041474 -0.124027 -0.008745 5C 1dxz 0.035219 -0.117109 0.004828 0.002304 0.092596 -0.018260 5C 1dyz 0.101162 -0.062203 -0.012249 -0.017676 0.062066 -0.130970 5C 1dx2y2 -0.004994 0.067928 -0.076422 -0.000640 -0.018190 0.044516 5C 1dxy -0.002476 -0.018558 -0.014691 -0.020696 0.007957 0.052850 5C 2dz2 -0.301505 0.188585 -0.014604 0.148534 0.179631 -0.260296 5C 2dxz -0.334249 0.072440 -0.489849 -0.799477 0.580312 -0.055757 5C 2dyz -0.206177 0.045440 0.342420 -0.247493 -0.234775 0.509929 5C 2dx2y2 -0.018814 -0.461505 0.272662 -0.081051 -0.228334 0.430769 5C 2dxy -0.226078 -0.176390 0.371675 0.928183 -0.137883 0.012678 5C 1f0 0.112356 0.133959 0.079308 -0.039804 -0.101897 -0.017044 5C 1f+1 0.061145 0.060182 -0.009709 -0.015220 -0.001898 -0.002139 5C 1f-1 -0.030430 -0.029573 -0.011349 0.008800 0.093284 0.004868 5C 1f+2 -0.132466 -0.050518 -0.085775 -0.047024 0.088052 0.005063 5C 1f-2 0.091309 0.015912 0.036965 0.138534 -0.118510 -0.019325 5C 1f+3 0.008200 0.098828 -0.004793 -0.038485 -0.049893 -0.014246 5C 1f-3 0.262472 -0.003467 0.083809 0.083453 -0.167407 0.024822 6C 1s -0.002561 -0.003172 0.001088 0.000404 0.003826 -0.002757 6C 2s -0.008983 -0.008375 0.007988 0.001798 0.012640 -0.004826 6C 3s -0.191201 0.416435 0.019588 0.008045 -0.222918 0.075436 6C 4s 1.038342 -1.846042 0.576135 0.063881 0.985383 -0.177458 6C 5s -0.085716 0.058914 0.288129 0.760344 0.242266 -1.128552 6C 1pz 0.023055 -0.029947 -0.054776 -0.035070 -0.027508 -0.006561 6C 1px -0.033602 -0.017124 0.008000 0.005632 0.070447 -0.025872 6C 1py -0.003465 0.052033 0.072256 0.044817 -0.030421 0.013603 6C 2pz 0.105036 -0.052544 0.370503 0.576573 -0.090496 0.039030 6C 2px 0.230656 0.074643 -0.286823 -0.252914 -0.332134 -0.247293 6C 2py -0.081286 0.136169 -0.449192 -0.716580 0.199949 -0.076166 6C 3pz -0.756009 -0.290792 0.045525 0.279088 0.334933 -0.134665 6C 3px 0.079060 -0.351294 -0.523988 -0.639529 -0.110629 0.162658 6C 3py 0.996869 0.232238 0.357489 -0.104754 -0.253362 0.096237 6C 1dz2 0.118638 0.055500 -0.085368 -0.000677 -0.179780 -0.112597 6C 1dxz -0.019095 -0.056903 -0.096662 0.075605 0.033594 0.001973 6C 1dyz 0.033269 0.011843 -0.073445 0.094211 -0.011691 -0.088319 6C 1dx2y2 -0.044430 0.084737 0.152235 -0.029705 0.001794 -0.014028 6C 1dxy 0.058741 -0.081359 -0.013442 0.007860 0.015331 0.043265 6C 2dz2 -0.371536 0.240922 0.125642 -0.042781 0.245552 -0.124947 6C 2dxz -0.413933 0.020689 0.841220 0.747126 0.163583 0.530412 6C 2dyz -0.091772 0.005482 0.052287 -0.126205 -0.257037 0.449464 6C 2dx2y2 0.274722 -0.727371 -0.509819 -0.100199 -0.064013 0.650101 6C 2dxy -0.122420 -0.195405 -0.730667 -0.698101 0.378654 -0.276689 6C 1f0 -0.053909 -0.216122 -0.068184 0.044980 0.135202 0.120988 6C 1f+1 -0.024978 -0.120759 -0.044801 -0.023457 0.070238 0.062842 6C 1f-1 0.049724 0.002935 -0.026767 -0.020603 -0.082339 -0.044726 6C 1f+2 0.098934 0.122808 -0.043536 -0.082822 -0.094034 -0.098456 6C 1f-2 -0.150453 0.019202 0.149781 0.106322 0.055877 0.124775 6C 1f+3 0.010380 -0.119294 -0.062140 -0.018791 0.090886 0.062787 6C 1f-3 -0.212003 -0.088332 0.136173 0.103298 0.164095 0.112228 7C 1s 0.002490 0.001051 -0.002195 0.001021 -0.001937 0.002224 7C 2s 0.004708 0.005671 -0.005094 -0.000790 -0.004288 0.009722 7C 3s -0.290762 0.324683 0.172585 0.053297 0.155237 -0.011906 7C 4s 1.114618 -1.001671 -1.011624 -0.434569 -0.574346 0.253552 7C 5s -0.194567 -0.178363 -0.506044 -0.508995 -0.203080 0.252439 7C 1pz 0.093181 -0.073937 -0.033208 0.113140 -0.030738 -0.029336 7C 1px -0.087610 -0.028476 0.014470 -0.173804 -0.064701 -0.063534 7C 1py 0.069841 -0.015833 0.014924 0.033695 -0.025465 -0.058075 7C 2pz -0.134060 0.550614 -0.280099 -0.938157 0.245858 -0.415390 7C 2px 0.703510 0.137355 0.087142 1.163700 0.315360 0.105639 7C 2py -0.152658 0.169689 -0.452782 -0.307317 0.056870 -0.004408 7C 3pz 0.326229 0.485917 0.162954 -0.621563 -0.217468 -1.207257 7C 3px 0.887405 -0.239814 -0.235638 1.460303 0.425244 0.464131 7C 3py 0.764295 0.326989 0.320940 0.476293 0.070344 -0.633113 7C 1dz2 -0.060886 -0.074515 -0.016305 0.047332 0.050005 -0.041704 7C 1dxz -0.091381 -0.102144 -0.005840 -0.161090 -0.073495 -0.050395 7C 1dyz 0.044621 0.039472 0.094281 -0.020553 0.024089 0.059480 7C 1dx2y2 -0.037901 0.147287 -0.142838 0.063720 -0.072928 0.131260 7C 1dxy -0.106908 0.108154 0.094982 -0.082495 0.040468 -0.067815 7C 2dz2 -0.076727 0.483184 -0.066365 -0.174148 -0.186455 0.266150 7C 2dxz -0.576011 0.776074 -0.393035 -0.547046 0.464431 0.580875 7C 2dyz -0.120858 0.473383 -0.528067 -0.093928 -0.061908 0.292176 7C 2dx2y2 0.408146 -1.097987 0.186998 0.063043 -0.224760 -0.268843 7C 2dxy 0.023757 -0.469922 -0.002843 -0.235615 0.301899 -0.193984 7C 1f0 0.045434 -0.057097 -0.069212 0.004794 -0.070493 0.075741 7C 1f+1 0.072047 -0.250605 0.017257 0.025886 -0.035252 -0.095834 7C 1f-1 -0.060704 0.004543 0.095715 -0.098590 0.107937 -0.080871 7C 1f+2 -0.049401 0.133388 0.122480 -0.099349 0.154137 -0.025010 7C 1f-2 0.226887 0.161014 0.043914 0.281143 -0.017158 0.022500 7C 1f+3 -0.175132 -0.077397 -0.269897 -0.222987 -0.199938 0.266908 7C 1f-3 0.132914 -0.076971 0.096361 0.012350 0.065056 -0.108321 8C 1s -0.004387 0.012341 0.012204 0.006853 -0.002619 0.000826 8C 2s -0.014262 0.039864 0.040701 0.025651 -0.009445 0.006588 8C 3s 0.212511 -0.388948 -0.222874 -0.124496 0.052370 -0.128327 8C 4s -0.279953 0.117011 -1.180546 -1.324062 0.101638 -0.082178 8C 5s 1.271521 0.525671 0.396250 -0.055257 -0.391613 0.276729 8C 1pz 0.000899 0.095417 -0.024321 -0.082311 0.013374 -0.117444 8C 1px -0.004486 0.033146 -0.003293 0.015023 -0.009075 0.049186 8C 1py 0.077810 -0.048436 0.007828 0.040170 -0.072888 0.054100 8C 2pz 0.505521 0.005815 0.394951 0.291491 -0.420377 -0.362008 8C 2px 0.432433 -0.243427 -0.672238 -0.275568 0.076261 -0.414731 8C 2py 0.105127 0.831731 -0.399938 -0.618112 -0.524316 -0.235837 8C 3pz -0.205059 -0.044137 0.016127 0.015814 0.030891 0.088043 8C 3px -0.136517 -0.090045 -0.092330 0.319016 0.176993 -0.379678 8C 3py 0.103664 0.039677 -0.109968 -0.036367 0.028561 0.042607 8C 1dz2 0.000931 0.004469 -0.043300 -0.089028 0.051176 -0.037927 8C 1dxz -0.024850 -0.077490 -0.004823 -0.002429 0.046484 0.000111 8C 1dyz -0.077155 0.085817 0.091422 0.004969 0.047925 -0.011506 8C 1dx2y2 -0.018374 0.038305 0.008476 0.102562 -0.047757 0.032776 8C 1dxy -0.036604 0.065687 0.079138 -0.008500 0.015647 0.007238 8C 2dz2 -0.069151 -0.107001 -0.136760 -0.090379 0.251587 -0.050243 8C 2dxz 0.134900 0.083268 -0.121953 -0.054579 -0.254025 0.194987 8C 2dyz 0.306158 -0.345590 -0.101913 0.180452 -0.117892 0.151542 8C 2dx2y2 0.037822 -0.105967 0.275776 0.282615 -0.120594 0.260447 8C 2dxy 0.094042 0.092093 0.001662 -0.071993 0.052658 -0.426379 8C 1f0 -0.042365 0.035138 0.057336 0.020283 -0.016907 0.021228 8C 1f+1 -0.165859 -0.177509 0.106351 0.145867 0.176792 0.169679 8C 1f-1 -0.122293 -0.018111 0.034374 0.046310 0.022217 0.110258 8C 1f+2 0.094839 0.068725 -0.055326 -0.088595 -0.058397 -0.083463 8C 1f-2 -0.040389 -0.042033 -0.005410 -0.005284 0.036396 0.063672 8C 1f+3 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0.080133 0.105087 0.336475 -0.137536 4C 1f0 0.047517 -0.057990 0.047293 0.045523 0.053882 0.035172 4C 1f+1 0.029722 -0.085162 0.077668 0.052944 -0.057127 0.170914 4C 1f-1 -0.005232 0.042858 -0.045693 -0.085068 -0.074282 -0.050618 4C 1f+2 -0.061374 0.038249 -0.095805 -0.168116 -0.056712 -0.097940 4C 1f-2 -0.047102 -0.019599 -0.035108 -0.144639 0.080862 -0.327050 4C 1f+3 0.037142 -0.041180 -0.021140 -0.137335 -0.049657 -0.116386 4C 1f-3 -0.166141 0.021179 -0.082095 -0.326078 -0.035295 -0.393653 5C 1s 0.003361 -0.001440 -0.001727 0.000860 -0.003083 -0.001145 5C 2s 0.009858 -0.001706 -0.005796 0.002144 -0.010293 -0.005021 5C 3s 0.029549 -0.221296 0.094558 -0.075134 0.328085 0.034352 5C 4s 0.006048 1.169260 -0.522848 0.245852 -1.957746 0.062186 5C 5s 0.888274 -0.211709 0.744216 0.036587 0.750432 0.212249 5C 1pz 0.046685 0.037258 0.069183 0.001794 0.060850 -0.032042 5C 1px 0.004174 -0.088390 -0.175157 -0.041679 -0.146503 -0.155774 5C 1py -0.006375 0.016975 -0.035267 0.016597 0.021793 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1f-2 0.223037 -0.248359 -0.007684 -0.128800 0.101738 0.309447 5C 1f+3 -0.008534 -0.000016 0.131925 -0.157342 -0.059363 0.342211 5C 1f-3 -0.195468 0.360796 0.055216 -0.117842 -0.036622 -0.062826 6C 1s -0.003140 -0.003333 -0.000140 -0.001542 0.000277 0.001031 6C 2s -0.013000 -0.011213 -0.000183 -0.001758 -0.000578 0.003823 6C 3s 0.245918 0.154191 0.031433 -0.296355 0.273621 -0.076655 6C 4s -0.656528 -0.544944 -0.353074 1.701781 -1.755187 0.370022 6C 5s 0.116691 -0.023334 0.263264 -0.435710 0.010785 -0.084179 6C 1pz 0.067711 0.038964 0.006588 -0.020780 0.056546 -0.028163 6C 1px 0.247564 0.200876 -0.056607 -0.009602 -0.069781 -0.166553 6C 1py -0.190996 -0.090795 0.062919 -0.034369 0.068338 -0.046011 6C 2pz -0.694262 -0.387393 0.218272 0.042154 0.204036 0.390004 6C 2px -2.008203 -1.538284 0.458311 0.250283 0.600195 1.295120 6C 2py 1.519427 0.893560 -0.379916 0.161882 -0.746267 -0.401411 6C 3pz 0.005426 0.890124 -0.081243 -0.119031 2.439805 0.299186 6C 3px 0.308699 0.268668 -0.015435 -0.481688 1.849566 0.294051 6C 3py -0.277871 -1.254107 -0.330623 -0.056468 -3.227769 -0.411181 6C 1dz2 -0.095974 -0.036341 -0.005369 -0.119954 0.109885 -0.073844 6C 1dxz -0.048960 0.000262 0.030210 -0.054898 0.061080 -0.080292 6C 1dyz -0.090556 -0.048039 0.039487 0.015463 -0.029058 0.048909 6C 1dx2y2 -0.031830 0.044585 -0.030230 -0.052986 0.110251 -0.058421 6C 1dxy -0.056339 -0.072441 0.043949 -0.046552 0.124063 -0.066617 6C 2dz2 -0.425719 -0.262326 0.303168 0.177121 0.118045 0.311467 6C 2dxz -0.031178 -0.057848 0.049835 -0.233685 0.440152 0.276754 6C 2dyz 1.082015 0.564221 -0.385809 -0.341420 -0.127489 -0.345749 6C 2dx2y2 1.411444 0.662752 -0.376390 0.196832 -1.018012 -0.403304 6C 2dxy -0.302196 -0.180337 0.209348 0.413886 -0.319241 -0.136975 6C 1f0 -0.009156 0.004132 0.034799 0.060884 0.048603 0.030858 6C 1f+1 0.273360 0.160644 -0.149210 0.067847 -0.225388 0.009215 6C 1f-1 -0.179172 -0.094168 0.005205 -0.080611 0.176705 -0.033793 6C 1f+2 0.113247 0.103171 -0.009107 0.066803 -0.087367 0.130740 6C 1f-2 0.301061 0.188585 -0.046404 -0.173607 0.061017 -0.266262 6C 1f+3 -0.006611 0.058538 0.132711 -0.046273 0.174937 -0.286363 6C 1f-3 -0.315173 -0.239871 0.112229 -0.031979 0.126819 0.047425 7C 1s -0.001215 0.002474 0.002638 0.003670 0.002243 0.001763 7C 2s -0.002375 0.009801 0.009362 0.013399 0.006418 0.005625 7C 3s 0.029250 -0.203615 -0.208825 -0.273568 0.074919 0.032674 7C 4s -0.072210 1.119933 1.199271 1.240704 -0.604848 -0.491050 7C 5s 0.138947 -0.366073 -0.648707 -0.944207 0.620506 -0.285777 7C 1pz -0.056812 -0.062008 -0.033032 -0.104376 -0.093289 -0.092626 7C 1px 0.079095 -0.078278 -0.011733 -0.173303 -0.004148 -0.007467 7C 1py -0.004317 -0.057139 -0.006318 -0.115094 -0.022405 -0.040019 7C 2pz 0.128624 0.269202 0.243629 1.017724 0.734473 0.841137 7C 2px -0.542595 0.680990 0.106531 1.188314 0.088977 -0.104082 7C 2py -0.359138 0.453123 0.036976 0.982466 0.302155 0.404287 7C 3pz -0.414237 -2.276175 -1.493260 -3.295536 -1.445933 -0.236201 7C 3px -0.440071 -0.330668 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-1.247243 0.141358 34O 5s -1.029944 -0.458486 0.892214 -0.832507 4.710615 1.315354 34O 1pz -0.009368 -0.057800 0.007560 0.120639 -0.160891 -0.005132 34O 1px -0.198389 -0.134634 0.027827 0.028485 -0.048726 0.087185 34O 1py 0.115149 0.205572 -0.028917 -0.146048 0.101609 0.070700 34O 2pz 0.011540 0.089531 -0.001839 -0.321920 0.449822 0.022023 34O 2px -0.581747 -0.388696 0.230190 -0.083710 0.509390 0.263256 34O 2py -0.137485 -0.326547 0.050352 0.374364 -0.345419 -0.335531 34O 3pz 0.148982 -0.142709 -0.131233 0.099271 -0.781138 -0.251672 34O 3px -0.370941 -0.438839 0.161798 -0.321918 0.772789 0.296624 34O 3py -0.099776 0.301422 0.208891 0.014875 0.906446 0.218160 34O 1dz2 -0.020296 -0.013381 0.005372 -0.002374 0.000625 0.007131 34O 1dxz -0.001920 -0.002012 0.000561 0.004781 -0.006571 0.015084 34O 1dyz -0.008477 0.002861 0.002676 0.002999 -0.003852 -0.010532 34O 1dx2y2 0.029338 0.031473 -0.014791 0.000703 -0.017189 -0.010065 34O 1dxy 0.003479 -0.002419 -0.006737 0.009199 -0.016829 0.007368 34O 2dz2 0.055457 0.048731 -0.044466 0.032546 -0.111309 0.013110 34O 2dxz -0.033020 -0.011197 0.046094 -0.079604 0.161684 -0.055316 34O 2dyz -0.020131 0.020651 0.012161 0.000092 -0.056926 -0.043409 34O 2dx2y2 -0.160857 -0.107950 0.059518 -0.046442 0.056121 0.002127 34O 2dxy -0.124262 -0.110347 0.088936 0.052514 0.009030 -0.167347 34O 1f0 -0.004975 0.003694 0.012017 -0.004490 0.018773 -0.007791 34O 1f+1 0.023689 0.022321 0.011321 -0.013805 0.019071 -0.050773 34O 1f-1 -0.016882 -0.011279 -0.002430 -0.005456 0.020402 -0.007112 34O 1f+2 0.002485 0.000028 -0.002846 0.022585 -0.028568 0.028074 34O 1f-2 -0.006704 -0.005137 -0.008396 0.003793 -0.002861 0.007467 34O 1f+3 0.029456 0.010024 -0.008483 0.005234 -0.018168 -0.020242 34O 1f-3 -0.050819 -0.029425 0.021040 -0.012192 0.039362 -0.014517 35O 1s 0.011279 0.008852 0.019787 -0.011151 0.006891 -0.010721 35O 2s 0.040296 0.033633 0.069649 -0.033672 0.028217 -0.034512 35O 3s -0.318828 -0.350248 -0.568619 0.144813 -0.312663 0.222433 35O 4s 0.664197 1.117816 1.171350 0.169777 0.983038 -0.231676 35O 5s -1.633424 -1.987643 -1.769919 -0.134771 -1.087466 0.099777 35O 1pz 0.165779 0.185661 0.302872 0.135451 0.106011 -0.047597 35O 1px 0.022108 0.089726 0.021063 0.133238 0.048443 0.066616 35O 1py 0.020240 0.083343 0.186890 0.144319 0.087202 -0.003822 35O 2pz -0.473898 -0.390793 -0.755446 -0.199286 -0.247561 0.118128 35O 2px -0.108934 0.054387 -0.010440 0.075035 0.126693 -0.042857 35O 2py -0.087874 -0.061731 -0.417564 -0.140027 -0.061931 0.056052 35O 3pz 0.410476 0.707684 0.812182 0.734961 0.537313 0.139585 35O 3px -0.232198 -0.196934 -0.125742 0.374327 0.029045 0.216003 35O 3py 0.024074 0.428254 0.372220 0.467047 0.258487 0.175130 35O 1dz2 -0.000213 0.008351 0.002220 0.008526 0.004610 0.001343 35O 1dxz 0.001513 -0.003393 -0.003816 -0.007740 0.001928 0.001023 35O 1dyz -0.005224 -0.002577 -0.000323 0.000123 -0.005888 -0.004554 35O 1dx2y2 -0.003769 -0.003108 -0.003802 -0.010271 -0.012936 0.000460 35O 1dxy -0.000038 -0.009677 -0.004898 -0.022884 -0.011830 -0.003084 35O 2dz2 -0.075169 -0.013293 -0.093089 -0.055355 -0.105749 -0.051734 35O 2dxz -0.178082 -0.063471 -0.190738 0.037078 -0.061998 0.001721 35O 2dyz -0.093400 -0.078930 -0.100213 0.008296 -0.053916 -0.037877 35O 2dx2y2 0.000541 0.039686 0.063913 0.090089 -0.004858 0.015045 35O 2dxy -0.037008 0.045254 -0.033161 0.026718 0.033165 0.063777 35O 1f0 0.011250 -0.009737 -0.007291 -0.004739 0.002120 -0.003893 35O 1f+1 0.031442 -0.018800 0.016982 -0.022942 0.012953 -0.011428 35O 1f-1 0.019318 0.004825 0.013187 -0.006801 0.012798 0.004093 35O 1f+2 0.012883 0.007368 0.011929 0.006946 -0.001356 -0.001990 35O 1f-2 0.002778 0.011610 0.010092 0.016924 0.003985 0.011499 35O 1f+3 0.013575 -0.006688 0.017351 -0.007745 0.002706 -0.006193 35O 1f-3 -0.015516 -0.003714 -0.008119 -0.012022 -0.018761 -0.002898 540 541 542 543 544 545 3.64689 3.64731 3.65075 3.66072 3.68052 3.70078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000026 0.004562 0.007748 0.003379 0.006573 0.000180 0Cr 2s -0.007047 0.011116 0.021045 0.002357 0.010407 0.002931 0Cr 3s -0.011392 0.085813 0.149476 0.053771 0.114448 0.007591 0Cr 4s 0.115126 -0.189965 -0.349948 -0.038335 -0.174774 -0.044795 0Cr 5s -0.650658 0.860992 1.239729 -0.151448 -0.219323 0.218729 0Cr 6s 0.101494 0.010115 -0.105179 0.010041 0.008227 -0.011571 0Cr 1pz -0.006706 0.005418 -0.020051 -0.003778 -0.004332 0.004989 0Cr 1px -0.000530 0.000730 -0.002054 0.001616 0.013483 -0.000773 0Cr 1py 0.006669 0.007605 -0.009250 -0.005437 -0.000230 0.008412 0Cr 2pz 0.029088 -0.022666 0.084283 0.014867 0.024291 -0.018742 0Cr 2px 0.001359 -0.002421 0.007347 -0.007851 -0.063421 0.003562 0Cr 2py -0.026349 -0.033035 0.038158 0.023987 -0.000205 -0.035933 0Cr 3pz -0.062079 -0.009740 -0.117698 -0.011109 -0.111339 0.021645 0Cr 3px 0.021989 -0.003707 0.010705 0.042698 0.167846 -0.012040 0Cr 3py 0.036527 0.052727 -0.035289 -0.043891 0.021026 0.065832 0Cr 1dz2 -0.004597 -0.000211 -0.008038 0.022397 0.014693 -0.000476 0Cr 1dxz 0.000276 -0.017777 -0.027484 -0.008433 -0.011242 0.006471 0Cr 1dyz -0.025596 -0.015867 -0.024029 0.050881 0.044008 0.011861 0Cr 1dx2y2 -0.012915 0.006022 0.010184 0.003344 -0.006013 -0.000760 0Cr 1dxy 0.009933 -0.006114 -0.021891 0.013935 0.001264 0.029044 0Cr 2dz2 0.052201 0.006017 0.020018 -0.059005 -0.014983 -0.015629 0Cr 2dxz 0.014547 0.058132 0.062665 0.047690 0.036999 -0.017718 0Cr 2dyz 0.132504 0.062308 0.074078 -0.165060 -0.073246 -0.025979 0Cr 2dx2y2 0.000751 -0.017234 -0.021631 -0.040894 0.032281 0.018214 0Cr 2dxy -0.015629 0.030228 0.065423 -0.061870 0.005448 -0.071637 0Cr 3dz2 -0.415391 0.064203 -0.056250 -0.246410 0.213702 0.178651 0Cr 3dxz -0.346048 -0.392955 -0.014154 -0.364420 -0.138780 -0.001400 0Cr 3dyz -0.279523 -0.051356 -0.133646 -0.083435 0.627870 -0.070308 0Cr 3dx2y2 0.597395 0.158162 0.030352 0.462494 -0.094842 -0.224745 0Cr 3dxy 0.241032 -0.116040 -0.098772 0.173255 0.229010 0.061523 0Cr 4pz 0.255228 1.266283 -0.167624 0.023447 0.302360 -0.655698 0Cr 4px -0.644055 -0.105906 -0.353723 -0.711505 -0.149736 0.050539 0Cr 4py -0.419561 0.251600 -0.457016 -0.124793 -0.395517 -0.182879 0Cr 4dz2 -0.114612 0.069457 -0.074013 0.095009 -0.051558 -0.070132 0Cr 4dxz -0.059689 -0.063402 -0.008250 -0.120450 0.067375 0.023951 0Cr 4dyz -0.279662 -0.069124 -0.087078 0.188247 -0.212464 0.055940 0Cr 4dx2y2 0.008174 -0.084581 0.046392 0.003683 -0.073831 0.089959 0Cr 4dxy 0.016459 -0.086588 -0.028015 0.075393 -0.082638 0.088199 0Cr 1f0 -0.013631 -0.026720 -0.024716 -0.066443 -0.005398 0.012357 0Cr 1f+1 0.025350 0.029055 -0.044127 0.029628 -0.010902 -0.049245 0Cr 1f-1 0.009892 0.110148 -0.174903 -0.069168 -0.008155 0.016965 0Cr 1f+2 0.083017 -0.051945 0.115443 0.068474 -0.071814 0.012115 0Cr 1f-2 0.031865 0.042561 -0.031953 0.052161 -0.001950 0.050874 0Cr 1f+3 0.052014 0.048218 -0.017573 0.042883 0.004555 -0.035171 0Cr 1f-3 0.040910 0.003597 -0.032329 0.003459 -0.027138 -0.029539 1Cr 1s 0.000607 -0.004405 -0.006373 -0.003338 0.007821 0.000035 1Cr 2s 0.007326 -0.010484 -0.018806 -0.002785 0.013936 -0.002295 1Cr 3s 0.021217 -0.082520 -0.125397 -0.053889 0.138756 -0.003350 1Cr 4s -0.118466 0.171298 0.314083 0.044076 -0.230435 0.034605 1Cr 5s 0.483384 -0.495628 -1.367286 0.113319 -0.001244 -0.193259 1Cr 6s -0.115711 0.054317 0.060772 -0.014588 -0.001674 0.007744 1Cr 1pz 0.000227 -0.018506 -0.003459 -0.001461 0.004507 0.004783 1Cr 1px -0.001381 -0.002208 -0.000400 0.001805 -0.013143 -0.000620 1Cr 1py 0.008174 -0.006868 0.001365 -0.003625 -0.000140 0.007672 1Cr 2pz -0.001270 0.079635 0.014976 0.005535 -0.024844 -0.017930 1Cr 2px 0.006316 0.008296 0.001791 -0.008548 0.062472 0.003035 1Cr 2py -0.033552 0.030246 -0.007087 0.016562 0.001728 -0.033198 1Cr 3pz -0.018402 -0.115981 -0.059368 -0.005064 0.112243 0.022184 1Cr 3px -0.005408 0.011853 -0.003576 0.042204 -0.175222 -0.012015 1Cr 3py 0.052584 -0.036792 0.017181 -0.037070 -0.024184 0.065974 1Cr 1dz2 0.004201 0.005350 0.002998 -0.021914 0.011286 0.000121 1Cr 1dxz -0.003272 0.017445 0.026203 0.007437 -0.010902 -0.006979 1Cr 1dyz 0.024117 0.017572 0.020770 -0.047642 0.038701 -0.012345 1Cr 1dx2y2 0.011219 -0.003141 -0.010811 -0.003225 -0.004695 0.000226 1Cr 1dxy -0.011569 0.011454 0.018679 -0.012716 0.001584 -0.028083 1Cr 2dz2 -0.048536 -0.024827 -0.002266 0.059112 -0.005963 0.015019 1Cr 2dxz -0.008087 -0.042455 -0.074276 -0.046124 0.038810 0.019987 1Cr 2dyz -0.128678 -0.067016 -0.067211 0.155644 -0.062034 0.024688 1Cr 2dx2y2 -0.000473 0.017469 0.019494 0.039617 0.025942 -0.016775 1Cr 2dxy 0.019736 -0.033813 -0.066888 0.056285 0.003077 0.071040 1Cr 3dz2 0.346508 0.230817 -0.152600 0.214025 0.181375 -0.179987 1Cr 3dxz 0.401274 0.033232 0.276981 0.385709 -0.179536 -0.004964 1Cr 3dyz 0.254351 0.192799 0.018486 0.066779 0.622339 0.056386 1Cr 3dx2y2 -0.564119 -0.223045 -0.008404 -0.461172 -0.030617 0.217654 1Cr 3dxy -0.228727 -0.044801 0.218880 -0.152501 0.264377 -0.081066 1Cr 4pz 0.661198 -0.494524 0.995180 0.152579 -0.344412 -0.682563 1Cr 4px -0.472231 -0.511615 -0.110506 -0.694881 0.321576 0.053089 1Cr 4py -0.320152 -0.656790 0.223628 -0.037938 0.423509 -0.227220 1Cr 4dz2 0.077598 0.118612 -0.042792 -0.101674 -0.058292 0.073271 1Cr 4dxz 0.083473 0.013689 0.040654 0.121235 0.064759 -0.027135 1Cr 4dyz 0.273460 0.124960 0.054397 -0.182009 -0.218716 -0.046319 1Cr 4dx2y2 0.023441 -0.072937 0.044698 0.001917 -0.067828 -0.086063 1Cr 4dxy -0.002168 -0.022973 0.100887 -0.066068 -0.081062 -0.086364 1Cr 1f0 -0.021864 -0.015515 -0.020454 -0.053802 0.008148 0.008730 1Cr 1f+1 0.032988 -0.021147 -0.006041 0.028839 0.008746 -0.041596 1Cr 1f-1 0.051387 -0.142160 0.022687 -0.033265 0.006793 0.008754 1Cr 1f+2 0.029019 0.112592 -0.006057 0.045273 0.053318 0.011809 1Cr 1f-2 0.030976 -0.020084 0.015455 0.048592 -0.001951 0.040658 1Cr 1f+3 0.060190 -0.006002 0.014283 0.038848 -0.006823 -0.029481 1Cr 1f-3 0.035255 -0.008680 -0.016492 0.005791 0.017996 -0.025476 2C 1s 0.008896 0.008956 -0.014060 0.013801 -0.001429 0.002527 2C 2s 0.037085 0.027612 -0.066061 0.049815 -0.001449 0.009323 2C 3s -0.327862 0.240561 0.626202 -0.024589 -0.207633 -0.036286 2C 4s -0.711950 -3.788971 0.865788 -3.796602 1.794647 -0.319938 2C 5s 0.043333 0.628221 -0.010318 -0.109703 1.976001 1.928552 2C 1pz 0.010370 0.054814 -0.569352 0.178326 0.095438 -0.007984 2C 1px 0.170900 0.325919 0.117026 0.225844 -0.132008 0.007105 2C 1py 0.037091 0.034557 0.119261 0.067471 -0.103295 0.027332 2C 2pz -0.023474 -2.454265 -0.208422 -2.166560 1.230077 -0.024626 2C 2px 0.077519 0.403418 0.632211 0.183980 -0.296696 0.018289 2C 2py 0.392515 -0.627081 -0.026234 -0.673557 0.450248 -0.004758 2C 3pz 0.063482 -0.036749 0.453369 -0.306299 0.453346 0.444323 2C 3px -0.258364 -0.102565 -0.304765 0.148492 0.058147 -0.001174 2C 3py -0.161531 0.024310 -0.093938 0.011469 0.261195 0.154238 2C 1dz2 -0.025713 -0.208086 0.190172 -0.186560 0.006183 -0.004557 2C 1dxz -0.072050 -0.168551 -0.100324 -0.060320 0.047444 0.007244 2C 1dyz 0.052154 0.133349 -0.322028 0.151931 0.036978 0.000682 2C 1dx2y2 -0.116687 -0.142627 0.335983 -0.154798 -0.067661 0.005862 2C 1dxy -0.120016 0.020287 -0.179938 0.124283 -0.020595 0.007426 2C 2dz2 0.130161 -0.587842 0.291967 -0.569789 0.211655 0.034768 2C 2dxz -0.177296 -0.129416 0.278672 -0.237427 0.027670 0.039191 2C 2dyz 0.097027 -0.283141 0.013161 -0.327454 0.194545 -0.049795 2C 2dx2y2 0.010416 0.472250 -0.507513 0.515407 -0.084906 -0.068640 2C 2dxy -0.303531 -0.101265 0.088493 0.009982 -0.083052 -0.041989 2C 1f0 0.034587 0.219720 -0.198686 0.243333 -0.048039 0.005120 2C 1f+1 -0.003837 -0.201945 -0.150639 -0.187855 0.143516 0.010552 2C 1f-1 -0.003615 0.140774 0.191275 0.105288 -0.123816 0.002226 2C 1f+2 -0.061042 0.129857 0.062966 0.078887 -0.085576 -0.023567 2C 1f-2 -0.050200 -0.050981 0.062179 -0.159909 0.010452 -0.024675 2C 1f+3 0.022221 -0.027216 0.136389 -0.062913 0.029552 0.000215 2C 1f-3 -0.090846 -0.179855 -0.101868 -0.116607 0.115715 0.013549 3C 1s 0.009742 0.003986 -0.002959 -0.000742 0.012656 -0.012533 3C 2s 0.030671 0.014422 -0.011591 0.000088 0.059951 -0.067498 3C 3s -0.064095 -0.107367 0.070055 -0.090777 -0.910259 1.196090 3C 4s -1.552011 -0.406959 0.437306 0.451159 0.327272 -1.021642 3C 5s -0.716582 -0.000582 -0.026978 -0.398063 -2.384415 1.481983 3C 1pz -0.052550 -0.001962 -0.004161 0.025906 0.179329 -0.284234 3C 1px 0.008040 -0.026476 -0.005895 0.014938 -0.148395 0.209081 3C 1py -0.157119 -0.064812 0.053572 0.070044 -0.156565 0.258823 3C 2pz -0.334232 -0.085723 -0.085065 0.137819 0.876203 -0.943482 3C 2px 0.246878 0.100026 0.015251 -0.108032 0.477179 -0.390003 3C 2py 0.457832 -0.041743 -0.176221 -0.336722 -1.058105 1.718807 3C 3pz -0.236417 -0.015830 0.100425 -0.014256 -0.588481 0.369183 3C 3px 0.130549 0.033617 0.017855 -0.109706 -0.330336 0.109170 3C 3py 0.371168 0.150377 0.035086 0.036250 0.472138 -0.518615 3C 1dz2 0.194537 0.063579 -0.075636 -0.074391 -0.075235 0.156836 3C 1dxz 0.076658 0.020443 -0.046626 -0.045843 0.123659 -0.145499 3C 1dyz -0.086151 -0.034188 0.034807 0.032260 -0.029659 0.061117 3C 1dx2y2 0.273067 0.101485 0.000422 -0.123204 -0.047853 0.069322 3C 1dxy 0.014421 -0.011579 -0.029577 -0.003606 -0.013069 0.109570 3C 2dz2 0.004934 -0.025010 -0.092840 -0.002746 -0.030710 0.091706 3C 2dxz -0.163272 -0.042519 0.057082 0.005579 0.067272 0.020156 3C 2dyz 0.090742 0.017099 -0.065099 -0.131936 -0.374676 0.430580 3C 2dx2y2 0.403186 0.134195 0.006547 -0.213295 -0.095376 0.050844 3C 2dxy -0.249192 -0.114696 -0.031222 0.162532 0.026197 -0.186056 3C 1f0 -0.079838 -0.025445 -0.022514 0.031171 0.089112 -0.191557 3C 1f+1 -0.117362 -0.022207 0.069909 0.069372 -0.120490 -0.008182 3C 1f-1 -0.000825 0.063320 0.057960 0.041338 -0.159100 -0.020911 3C 1f+2 -0.042743 -0.043717 -0.091881 -0.033859 0.279382 -0.191749 3C 1f-2 0.097651 0.029017 0.049438 -0.021137 -0.223671 0.190471 3C 1f+3 -0.002525 0.014429 0.030245 -0.000583 0.021818 0.026487 3C 1f-3 -0.133731 -0.027277 0.062579 0.072749 -0.267135 0.262443 4C 1s -0.001631 0.003942 0.006542 0.002141 -0.003109 -0.002051 4C 2s -0.002794 0.016714 0.017244 0.011411 -0.010550 -0.002941 4C 3s -0.094909 -0.210642 0.160887 -0.218954 -0.040404 -0.210713 4C 4s 0.484235 0.695397 -2.266895 1.074267 0.832707 1.320418 4C 5s 0.490764 -0.863523 -0.902297 -0.309482 1.140528 -0.407921 4C 1pz 0.039405 0.145193 0.209147 0.075301 -0.115101 0.034111 4C 1px -0.052402 0.198049 -0.108118 0.240728 -0.075409 0.007949 4C 1py 0.008464 0.207159 -0.027007 0.196426 -0.088129 0.030818 4C 2pz 0.029245 -2.034992 -0.909624 -1.717078 1.402135 0.128746 4C 2px 0.131782 -1.862725 1.140642 -1.894782 0.565707 0.026762 4C 2py 0.078559 -2.042575 0.249432 -1.985391 1.007852 0.038351 4C 3pz -0.212915 -0.299250 -0.509338 -0.468348 2.418165 1.461922 4C 3px 0.617591 -0.041579 0.037455 -0.427272 0.469166 0.326851 4C 3py 0.404763 -0.110608 -0.429513 -0.339801 1.645312 1.093686 4C 1dz2 0.046625 0.066674 -0.135857 0.073151 0.022259 0.004957 4C 1dxz 0.071875 0.066645 -0.014059 0.046026 -0.011296 -0.027285 4C 1dyz -0.040604 -0.089402 -0.131169 -0.033638 0.068999 0.000910 4C 1dx2y2 0.061275 -0.010342 -0.159054 0.010892 0.051177 0.019272 4C 1dxy 0.030724 -0.060966 -0.092701 -0.021489 0.036841 0.009340 4C 2dz2 0.025985 1.042259 -0.032411 1.064710 -0.603921 -0.082250 4C 2dxz -0.652907 -0.085677 0.891322 -0.170552 -0.386344 -0.151172 4C 2dyz 0.125661 0.875148 0.190630 0.728815 -0.427790 0.018936 4C 2dx2y2 -0.042252 -0.911208 -0.136233 -0.785367 0.578214 0.266783 4C 2dxy -0.259177 -0.579159 0.402079 -0.627754 0.207842 0.140198 4C 1f0 0.062067 0.153733 -0.022058 0.150147 -0.052971 -0.025616 4C 1f+1 0.011973 0.122546 0.050254 0.026210 -0.022226 -0.068223 4C 1f-1 -0.027742 0.071473 -0.217236 0.083896 0.014243 -0.032484 4C 1f+2 0.049004 0.147213 -0.438615 0.182533 0.094031 0.044531 4C 1f-2 -0.115945 -0.278409 0.018866 -0.185476 0.095879 0.004531 4C 1f+3 -0.001842 0.022157 -0.097834 -0.024179 0.015312 -0.002285 4C 1f-3 -0.089835 0.338691 -0.103647 0.374707 -0.165700 -0.010426 5C 1s 0.001815 -0.000142 -0.001081 -0.000055 -0.002592 0.009709 5C 2s 0.005244 -0.000705 -0.003247 -0.000784 -0.008023 0.029344 5C 3s 0.118602 0.061154 0.062065 0.056929 0.104457 -0.242917 5C 4s -0.879914 -0.381809 -0.246008 -0.332517 -0.448353 0.043800 5C 5s -0.150051 -0.215398 0.166500 0.189679 -0.174783 -1.675148 5C 1pz 0.025434 -0.000768 -0.019322 -0.008429 -0.042654 0.143837 5C 1px 0.219689 0.074065 -0.008549 -0.098850 0.014056 0.025672 5C 1py 0.014249 0.014784 -0.027129 -0.012649 0.140208 -0.235199 5C 2pz -0.374428 0.023079 0.213453 0.148313 0.508027 -1.125164 5C 2px -1.479407 -0.483245 0.195378 0.491705 0.267515 -0.520296 5C 2py 0.483736 0.056168 -0.010348 -0.096040 -1.300490 1.867620 5C 3pz -0.600785 -0.243799 -0.177394 -0.378481 -1.574279 0.552453 5C 3px -0.854848 -0.353311 -0.087368 0.262019 -0.883742 0.336152 5C 3py 1.040684 0.269437 -0.186310 0.181774 2.495263 -0.581176 5C 1dz2 -0.079389 -0.008448 0.055533 0.034265 -0.070778 0.023617 5C 1dxz -0.042079 -0.025022 0.020332 0.038683 -0.013605 -0.005188 5C 1dyz 0.048687 -0.003839 -0.016433 -0.018864 -0.130270 0.201620 5C 1dx2y2 -0.059905 -0.004054 0.037676 0.071120 0.043027 -0.117942 5C 1dxy -0.044788 -0.012391 0.022278 -0.005457 -0.014151 0.028173 5C 2dz2 0.430490 0.062806 -0.159555 -0.047130 -0.115372 0.329948 5C 2dxz 0.405819 0.103270 -0.007982 -0.226707 -0.299086 0.667591 5C 2dyz -0.246019 -0.011804 0.132334 0.051726 0.386568 -0.468411 5C 2dx2y2 -0.566569 -0.174478 0.010623 -0.128624 0.115285 -0.104817 5C 2dxy -0.091781 -0.053557 -0.139828 0.175863 0.441082 -0.656722 5C 1f0 -0.028535 -0.021349 0.012052 0.031219 -0.131444 0.197667 5C 1f+1 0.047139 -0.006271 -0.030668 0.000006 0.200357 -0.187513 5C 1f-1 0.007706 -0.036329 -0.080297 -0.042538 0.165002 -0.033169 5C 1f+2 -0.086238 -0.008662 0.064276 0.049965 -0.291784 0.276450 5C 1f-2 0.197933 0.074366 -0.070226 -0.078982 0.186894 -0.187943 5C 1f+3 0.229562 0.079040 -0.023870 -0.091726 -0.158005 0.211322 5C 1f-3 -0.128222 -0.019205 -0.000258 0.019042 0.208109 -0.266364 6C 1s -0.002406 0.000432 0.001073 -0.000018 -0.002550 -0.009837 6C 2s -0.007078 0.001518 0.003427 0.000626 -0.007790 -0.029637 6C 3s -0.087269 -0.097396 -0.052988 -0.067189 0.096760 0.230977 6C 4s 0.770371 0.501877 0.236025 0.416500 -0.415566 0.038877 6C 5s 0.264555 -0.248888 0.083660 -0.088391 -0.202926 1.766262 6C 1pz 0.034155 -0.013537 -0.017209 -0.005825 0.040671 0.146058 6C 1px 0.257944 0.020674 0.009588 -0.098271 -0.022970 0.031356 6C 1py 0.025275 -0.027631 -0.008089 -0.015208 -0.138068 -0.238800 6C 2pz -0.458615 0.066518 0.206364 0.156414 -0.497317 -1.143228 6C 2px -1.789444 -0.050954 0.024348 0.498195 -0.217192 -0.563250 6C 2py 0.563848 0.126236 -0.045668 -0.107679 1.283993 1.900647 6C 3pz -0.563738 -0.335321 -0.152333 -0.420398 1.562804 0.487021 6C 3px -0.900865 -0.225876 -0.176502 0.227963 0.884301 0.289740 6C 3py 1.046711 0.165683 -0.094719 0.255671 -2.481528 -0.489234 6C 1dz2 0.096652 -0.037926 -0.041383 -0.034607 -0.074234 -0.024933 6C 1dxz 0.062555 -0.023974 -0.000766 -0.037839 -0.015387 0.006444 6C 1dyz -0.059707 -0.000868 0.022242 0.020570 -0.128769 -0.203979 6C 1dx2y2 0.077530 -0.024461 -0.028074 -0.070556 0.043635 0.119715 6C 1dxy 0.058174 -0.013834 -0.016357 0.005873 -0.015782 -0.028882 6C 2dz2 -0.500623 0.030989 0.131029 0.044771 -0.101987 -0.347867 6C 2dxz -0.463391 -0.066741 -0.008643 0.226571 -0.290723 -0.675677 6C 2dyz 0.330672 -0.047808 -0.108306 -0.070693 0.367268 0.468201 6C 2dx2y2 0.645192 0.143908 0.007735 0.119778 0.095953 0.126187 6C 2dxy 0.105700 0.113618 0.101381 -0.186931 0.444317 0.655542 6C 1f0 -0.037077 0.011947 -0.009586 0.032031 0.133579 0.199684 6C 1f+1 0.046218 0.003533 -0.029645 -0.001995 -0.200594 -0.187105 6C 1f-1 0.015123 -0.059039 -0.079273 -0.042686 -0.163563 -0.036153 6C 1f+2 -0.107388 0.036137 0.054509 0.053595 0.294791 0.275052 6C 1f-2 0.257802 -0.044285 -0.025066 -0.080040 -0.194812 -0.185507 6C 1f+3 0.289976 -0.002258 -0.008245 -0.092930 0.153984 0.218485 6C 1f-3 -0.138792 -0.033193 0.006834 0.017139 -0.203446 -0.275171 7C 1s 0.001313 -0.004461 -0.006501 -0.002298 -0.003188 0.002184 7C 2s -0.000226 -0.010342 -0.021771 -0.012386 -0.010662 0.003274 7C 3s 0.198262 -0.182395 0.085627 0.276843 -0.048423 0.219092 7C 4s -1.114867 2.046490 0.537329 -1.429221 0.869789 -1.376488 7C 5s -0.363650 0.424775 1.188892 0.189626 1.162056 0.320617 7C 1pz 0.053868 0.149435 0.198409 0.064024 0.112624 0.033983 7C 1px 0.034863 -0.155669 0.118955 0.262675 0.077540 0.004654 7C 1py 0.083358 -0.074488 0.150179 0.211773 0.089569 0.027675 7C 2pz -0.524862 -0.272948 -1.998501 -1.768611 -1.413035 0.133854 7C 2px -0.665652 1.472187 -1.030353 -2.122955 -0.590287 0.057627 7C 2py -0.655679 0.731740 -1.534305 -2.157418 -1.027714 0.057407 7C 3pz -0.247000 -0.313563 -0.472873 -0.426818 -2.402503 1.549250 7C 3px 0.555670 0.196281 -0.121877 -0.427072 -0.489382 0.348889 7C 3py 0.402164 -0.165044 -0.391859 -0.294146 -1.647609 1.162104 7C 1dz2 -0.084716 0.113920 0.019933 -0.087013 0.017839 -0.003108 7C 1dxz -0.090222 0.000984 -0.027009 -0.046737 -0.011637 0.028579 7C 1dyz 0.046330 0.107223 0.120017 0.026512 0.071518 -0.000847 7C 1dx2y2 -0.077723 0.125729 0.088312 -0.022803 0.050343 -0.018074 7C 1dxy -0.027126 0.062954 0.096590 0.017308 0.040300 -0.010594 7C 2dz2 -0.393465 0.294385 -0.836314 -1.175058 -0.594927 0.079978 7C 2dxz 0.756739 -0.559607 -0.462418 0.246441 -0.404936 0.161500 7C 2dyz -0.395776 0.045403 -0.769078 -0.795492 -0.435687 -0.022350 7C 2dx2y2 0.321481 -0.106117 0.788252 0.839719 0.596493 -0.285599 7C 2dxy 0.489271 -0.396989 0.233679 0.701533 0.201469 -0.144352 7C 1f0 0.109756 -0.027674 0.100089 0.164120 0.053575 -0.026514 7C 1f+1 0.036753 0.024891 0.108398 0.018417 0.032807 -0.076358 7C 1f-1 0.029848 -0.209899 -0.031311 0.103362 -0.009498 -0.037078 7C 1f+2 0.164561 -0.414245 -0.077515 0.236326 -0.089202 0.042216 7C 1f-2 -0.202288 0.056930 -0.182557 -0.196222 -0.095761 0.003571 7C 1f+3 0.020843 -0.099867 -0.024989 -0.021846 -0.010803 -0.005802 7C 1f-3 0.049836 -0.193860 0.247402 0.416885 0.167920 -0.012587 8C 1s -0.011434 0.000812 0.000231 0.000522 0.012851 0.012634 8C 2s -0.036150 0.004543 0.000191 -0.000912 0.060207 0.068242 8C 3s 0.060115 -0.047891 0.045221 0.105190 -0.900038 -1.213692 8C 4s 1.947336 -0.112293 -0.218403 -0.486668 0.273611 1.044695 8C 5s 0.541097 0.409989 -0.153101 0.426749 -2.334480 -1.434145 8C 1pz -0.069591 -0.003059 0.019074 0.026731 -0.175539 -0.290183 8C 1px 0.000117 0.012392 -0.020663 0.015244 0.146450 0.215425 8C 1py -0.207970 0.039861 0.019272 0.076569 0.158825 0.260706 8C 2pz -0.422122 -0.126371 -0.043256 0.168802 -0.857557 -0.956283 8C 2px 0.241979 0.051614 0.048024 -0.091230 -0.477932 -0.381375 8C 2py 0.575878 -0.036003 -0.201792 -0.360419 1.030157 1.736716 8C 3pz -0.229382 -0.012147 0.085646 -0.019328 0.582629 0.360955 8C 3px 0.155846 0.017950 0.006375 -0.113973 0.320050 0.103221 8C 3py 0.409189 0.099707 0.052688 0.036448 -0.470734 -0.507046 8C 1dz2 -0.255506 0.053862 0.039649 0.072942 -0.073236 -0.159934 8C 1dxz -0.105549 0.037278 0.033704 0.050112 0.124814 0.145376 8C 1dyz 0.115113 -0.026998 -0.013460 -0.033655 -0.030488 -0.058687 8C 1dx2y2 -0.334493 -0.018906 -0.013059 0.124448 -0.034825 -0.078220 8C 1dxy -0.023928 0.022587 0.034722 0.005377 -0.013610 -0.109497 8C 2dz2 -0.028850 0.083381 0.074788 0.000475 -0.031536 -0.091354 8C 2dxz 0.211564 -0.019722 -0.035161 -0.013461 0.061055 -0.016542 8C 2dyz -0.153663 0.062881 0.038437 0.144704 -0.373243 -0.429374 8C 2dx2y2 -0.476190 -0.053613 -0.028917 0.222770 -0.079007 -0.055731 8C 2dxy 0.302621 0.016116 0.044391 -0.151773 0.018200 0.193778 8C 1f0 -0.095713 -0.021225 -0.007196 0.030513 -0.085535 -0.197051 8C 1f+1 -0.145069 0.041373 0.041162 0.069796 0.121601 -0.009103 8C 1f-1 0.018896 0.017963 0.077533 0.039333 0.162972 -0.024877 8C 1f+2 -0.036790 -0.076806 -0.079225 -0.038190 -0.274927 -0.198584 8C 1f-2 0.106098 0.058798 0.030099 -0.023468 0.215070 0.197344 8C 1f+3 -0.006409 0.016438 0.030858 0.004736 -0.023095 0.025610 8C 1f-3 -0.163956 0.033724 0.045737 0.075595 0.273976 0.261176 9C 1s -0.014075 0.013559 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35O 1dx2y2 -0.000557 0.002259 0.000897 -0.002143 0.004210 0.010512 35O 1dxy -0.008564 0.005118 -0.002790 0.005894 0.002025 0.005859 35O 2dz2 -0.030802 -0.075777 0.048441 -0.008252 0.034333 0.050251 35O 2dxz -0.037780 -0.037569 0.130671 0.035715 0.103455 -0.097287 35O 2dyz 0.079938 -0.067126 0.168975 0.026277 0.143291 -0.017242 35O 2dx2y2 -0.043639 -0.097843 0.001047 0.016521 -0.018110 -0.180274 35O 2dxy 0.142257 0.061686 0.104477 0.032202 0.093935 0.073541 35O 1f0 0.001809 0.011179 0.001962 0.004913 -0.003490 -0.026608 35O 1f+1 -0.005610 0.024961 -0.046444 -0.011663 -0.042724 -0.030046 35O 1f-1 -0.005159 0.001515 -0.006078 -0.000258 -0.012179 -0.015782 35O 1f+2 0.017674 0.001702 0.027299 0.004814 0.029592 0.005478 35O 1f-2 0.002489 0.001935 -0.039904 -0.009079 -0.031680 -0.016647 35O 1f+3 -0.020939 -0.019701 0.001358 0.001205 -0.001251 -0.028361 35O 1f-3 -0.012631 -0.011231 -0.001332 -0.006023 -0.006889 0.020966 558 559 560 561 562 563 3.91671 3.91788 3.92365 3.92991 3.96368 3.97086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.016077 0.003622 -0.031705 -0.002730 0.015732 0.002593 0Cr 2s 0.037252 0.006585 -0.073737 -0.005682 0.034687 0.005287 0Cr 3s 0.299772 0.064523 -0.591612 -0.049863 0.290421 0.047147 0Cr 4s -0.609743 -0.110745 1.208373 0.089227 -0.566856 -0.088022 0Cr 5s 2.005461 0.126198 -3.927106 -0.166161 1.737128 0.148965 0Cr 6s -0.129152 -0.048002 0.173779 -0.034234 -0.048699 -0.032395 0Cr 1pz 0.000348 0.001010 0.008150 -0.003106 0.005038 -0.002115 0Cr 1px 0.002428 0.006676 -0.001883 -0.001932 0.005358 0.003017 0Cr 1py -0.001772 -0.001948 -0.002144 -0.004349 -0.005176 -0.004241 0Cr 2pz -0.000385 -0.007599 -0.042698 0.018200 -0.022866 0.010373 0Cr 2px -0.014294 -0.034181 0.014809 0.010088 -0.028609 -0.015251 0Cr 2py 0.006564 0.011658 0.012510 0.024225 0.023993 0.021946 0Cr 3pz -0.028098 0.053014 0.179731 -0.097824 0.041306 -0.031118 0Cr 3px 0.103626 0.127700 -0.169627 -0.039283 0.150301 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-0.258975 0.434870 3C 1s -0.002587 0.002264 -0.018244 0.010558 -0.017120 -0.014546 3C 2s -0.003651 0.011708 -0.058665 0.031898 -0.065160 -0.057815 3C 3s 0.020500 -0.165789 0.364528 -0.228573 0.685640 0.633544 3C 4s -0.189036 -0.099194 1.490307 -0.559344 1.756044 1.634824 3C 5s -0.365935 -0.609254 -0.871475 -0.695203 -0.132311 0.345617 3C 1pz 0.240400 0.116175 0.135953 -0.232887 -0.117786 -0.151780 3C 1px 0.206675 0.038852 0.236014 -0.291575 0.266004 0.245498 3C 1py 0.227686 0.103654 -0.029982 -0.168641 -0.076895 -0.056888 3C 2pz 0.654496 0.417701 0.408685 -0.732301 0.109985 0.026320 3C 2px 0.412060 0.185140 0.451234 -0.556238 0.706184 0.727353 3C 2py 1.103170 0.377681 0.256174 -1.042477 -0.782465 -0.840036 3C 3pz -0.212600 -0.169712 -0.211627 0.075669 0.137569 0.164976 3C 3px -0.183083 -0.132470 -0.009063 0.084097 -0.193111 -0.143612 3C 3py -0.263386 -0.016366 0.075935 0.398283 0.000252 -0.027290 3C 1dz2 -0.049453 -0.020851 -0.100215 0.072072 0.055027 0.034149 3C 1dxz -0.319740 -0.131220 -0.071555 0.298987 0.011645 0.027925 3C 1dyz 0.045343 0.034325 -0.006941 -0.026411 -0.208149 -0.187277 3C 1dx2y2 -0.249151 -0.089821 0.023486 0.154406 -0.064870 0.002057 3C 1dxy -0.204930 -0.121870 -0.185694 0.248682 0.197050 0.202038 3C 2dz2 0.255777 0.124241 0.106704 -0.284929 -0.012300 -0.071087 3C 2dxz 0.151713 0.059265 -0.142401 -0.028864 0.145762 0.126198 3C 2dyz 0.217915 -0.033053 0.104211 -0.269144 0.289088 0.206950 3C 2dx2y2 0.134270 0.049770 0.259504 -0.240537 -0.158172 -0.153919 3C 2dxy -0.012194 -0.038359 0.210832 -0.088660 -0.030962 -0.052110 3C 1f0 0.205920 0.089677 0.208095 -0.272540 -0.044664 -0.076618 3C 1f+1 -0.480566 -0.160677 -0.296599 0.494587 -0.084687 -0.057885 3C 1f-1 -0.177224 -0.062192 -0.169925 0.215081 0.186276 0.146068 3C 1f+2 0.129005 0.028211 -0.128601 -0.039940 0.214769 0.154161 3C 1f-2 -0.104550 -0.057931 0.163293 -0.010070 -0.005903 0.038622 3C 1f+3 0.182703 0.164742 -0.239518 0.013636 -0.399734 -0.384291 3C 1f-3 0.133313 0.030683 -0.104175 -0.074485 0.348297 0.272738 4C 1s 0.007060 -0.014483 -0.013604 -0.011357 -0.006606 0.014136 4C 2s 0.021008 -0.043103 -0.040480 -0.032682 -0.017833 0.040183 4C 3s -0.187664 0.309936 0.430281 0.316231 0.127025 -0.496328 4C 4s 0.007624 -0.090259 -0.631577 -0.394887 0.087650 1.081784 4C 5s -0.243302 0.228966 0.448796 0.198930 0.347232 0.546713 4C 1pz 0.139225 -0.237047 -0.220617 -0.135570 -0.095246 0.144547 4C 1px -0.012924 0.042539 0.015380 0.008587 -0.024120 0.016511 4C 1py 0.081109 -0.137314 -0.117672 -0.075226 -0.040521 0.095409 4C 2pz -0.427455 1.557317 0.941010 0.564914 0.459388 -0.468540 4C 2px -0.208246 0.133818 0.629670 0.110214 -0.475186 0.330910 4C 2py -0.352507 1.050078 0.788898 0.353649 -0.055942 -0.155399 4C 3pz -0.333887 0.404583 -0.282588 0.903152 -0.102660 -0.004816 4C 3px 0.094395 -0.000015 -0.461761 0.106379 0.229373 -0.031256 4C 3py -0.183528 0.231756 -0.236623 0.612828 0.096402 0.048168 4C 1dz2 -0.034855 -0.016911 0.035193 0.035972 -0.003715 -0.108140 4C 1dxz -0.016739 0.057737 -0.034165 0.003106 0.049220 -0.062847 4C 1dyz -0.080380 0.178925 0.175037 0.102513 0.067410 -0.080628 4C 1dx2y2 0.018194 0.035775 -0.019492 -0.016953 -0.062987 0.011289 4C 1dxy 0.002607 0.092961 0.008788 0.009804 0.055123 -0.062270 4C 2dz2 0.248603 -0.550660 -0.475755 -0.249146 0.087889 0.124078 4C 2dxz -0.058811 -0.125185 0.196516 -0.068250 -0.301972 0.118016 4C 2dyz 0.198290 -0.581118 -0.503502 -0.251036 -0.148234 0.289927 4C 2dx2y2 -0.097819 0.291861 0.199346 0.143150 0.272176 -0.195109 4C 2dxy -0.211113 0.447430 0.319997 0.122369 -0.254540 0.270878 4C 1f0 -0.089837 0.283717 0.168857 0.093525 -0.101635 0.197713 4C 1f+1 0.084373 -0.408527 -0.190723 -0.108089 -0.007184 -0.017306 4C 1f-1 -0.042080 0.048819 0.068379 0.053342 0.140951 -0.208642 4C 1f+2 0.051865 -0.038632 -0.085353 -0.026535 0.100554 -0.031247 4C 1f-2 -0.047299 0.010566 0.106014 0.032831 -0.058870 0.065647 4C 1f+3 -0.068047 0.227099 0.071625 0.051479 -0.107276 0.111562 4C 1f-3 0.027334 -0.107243 -0.096272 -0.047255 0.070330 -0.048560 5C 1s -0.004810 0.001998 -0.016314 0.014656 -0.019664 -0.019446 5C 2s -0.011093 0.007037 -0.048483 0.040007 -0.058237 -0.057603 5C 3s -0.009118 -0.181369 0.717601 -0.382036 0.647948 0.676978 5C 4s 0.495388 0.712918 -1.255168 0.207250 -0.928599 -1.328987 5C 5s 0.107974 0.106160 -0.012497 0.246089 -0.184330 -0.838987 5C 1pz 0.003083 0.015429 -0.148853 0.061750 -0.248962 -0.200683 5C 1px 0.033913 0.008723 -0.089539 0.012760 -0.108123 -0.090916 5C 1py 0.082088 0.013134 0.223692 -0.166330 0.280955 0.223466 5C 2pz -0.109902 0.055395 -0.046208 0.175253 1.153054 0.921971 5C 2px -0.814472 -0.106145 0.840419 0.230868 -0.248173 0.068721 5C 2py -0.389133 -0.291186 -0.387845 0.426134 -1.136430 -0.892605 5C 3pz -0.013423 -0.338996 -0.039345 -0.703184 0.265468 0.253038 5C 3px 0.127456 -0.098218 -0.511523 -0.369861 0.132214 0.030872 5C 3py -0.003178 0.432646 0.102759 0.888011 -0.316456 -0.233709 5C 1dz2 -0.017202 -0.039061 0.024828 0.001675 -0.002359 0.001324 5C 1dxz 0.108325 0.021979 0.052831 -0.110998 0.141744 0.096676 5C 1dyz -0.031048 -0.002675 -0.197678 0.128238 -0.147704 -0.150269 5C 1dx2y2 0.031600 0.024972 -0.153613 0.049016 -0.072863 -0.050074 5C 1dxy -0.048666 -0.013708 -0.017712 0.060024 -0.207535 -0.153331 5C 2dz2 0.267133 0.131520 0.174517 -0.335657 -0.093876 -0.169977 5C 2dxz -0.347452 -0.157342 0.000073 0.306309 -0.469338 -0.269144 5C 2dyz -0.113982 -0.047025 0.578261 -0.143573 0.482103 0.538392 5C 2dx2y2 0.051129 0.125448 0.274590 -0.233642 0.411169 0.365090 5C 2dxy 0.051758 0.016806 -0.036593 -0.011818 0.675077 0.470601 5C 1f0 0.133287 0.076211 0.026032 -0.121408 -0.304354 -0.270611 5C 1f+1 -0.126521 -0.110368 -0.093043 0.198932 0.064921 0.061189 5C 1f-1 -0.020127 -0.029056 -0.042288 0.042832 -0.110422 -0.091935 5C 1f+2 -0.170669 -0.048091 -0.241590 0.250604 -0.070243 -0.070050 5C 1f-2 0.235347 0.127735 -0.204339 -0.104593 -0.029429 -0.066165 5C 1f+3 0.293609 0.099974 0.162989 -0.320120 -0.003102 -0.077873 5C 1f-3 0.137831 0.058257 -0.036549 -0.076393 -0.028126 -0.034846 6C 1s 0.004880 0.002612 0.015346 0.015484 0.020355 -0.019402 6C 2s 0.011372 0.008634 0.045428 0.042501 0.060442 -0.057510 6C 3s 0.005088 -0.192201 -0.669443 -0.421258 -0.681212 0.681076 6C 4s -0.501748 0.693987 1.156817 0.282557 1.001493 -1.348266 6C 5s -0.110333 0.101724 -0.006807 0.250729 0.207243 -0.837996 6C 1pz -0.000032 -0.016885 -0.137854 -0.069800 -0.259901 0.200774 6C 1px 0.032090 -0.009094 -0.083280 -0.018246 -0.113461 0.090140 6C 1py 0.088772 -0.004727 0.206346 0.176909 0.293081 -0.223836 6C 2pz -0.112387 -0.065994 -0.036138 -0.176457 1.187316 -0.908625 6C 2px -0.826174 0.088922 0.848443 -0.170984 -0.248193 -0.077291 6C 2py -0.405026 0.257911 -0.375994 -0.438295 -1.165650 0.878814 6C 3pz -0.036533 0.339836 -0.063171 0.703981 0.266164 -0.244640 6C 3px 0.118130 0.097694 -0.518484 0.344127 0.127035 -0.017300 6C 3py 0.027823 -0.433411 0.130523 -0.886066 -0.315028 0.216081 6C 1dz2 0.017581 -0.038262 -0.020697 -0.000210 0.000544 0.002799 6C 1dxz -0.114260 0.015761 -0.041316 -0.112254 -0.147997 0.096790 6C 1dyz 0.032962 0.003878 0.189232 0.138590 0.154429 -0.151291 6C 1dx2y2 -0.028742 0.025867 0.142538 0.057803 0.079301 -0.050793 6C 1dxy 0.052415 -0.012116 0.010226 0.060490 0.214958 -0.152415 6C 2dz2 -0.281266 0.112420 -0.156579 -0.338241 0.098010 -0.169805 6C 2dxz 0.358113 -0.137922 -0.010250 0.302018 0.478837 -0.261883 6C 2dyz 0.110780 -0.053078 -0.556204 -0.176810 -0.506911 0.541808 6C 2dx2y2 -0.055819 0.111456 -0.271166 -0.245867 -0.419847 0.357666 6C 2dxy -0.052683 0.019205 0.039935 -0.009515 -0.695405 0.463533 6C 1f0 0.137772 -0.065500 0.026027 0.120963 -0.316297 0.269769 6C 1f+1 -0.132384 0.097440 -0.090618 -0.200684 0.070982 -0.063533 6C 1f-1 -0.023560 0.026796 -0.037913 -0.045008 -0.114283 0.089637 6C 1f+2 -0.178427 0.030788 -0.225113 -0.260051 -0.073189 0.068511 6C 1f-2 0.240127 -0.117316 -0.198332 0.088929 -0.036746 0.070754 6C 1f+3 0.306672 -0.080470 0.143220 0.324090 -0.002596 0.075514 6C 1f-3 0.140201 -0.051165 -0.034595 0.073272 -0.031214 0.034414 7C 1s -0.006228 -0.014869 0.014178 -0.010752 0.006695 0.015050 7C 2s -0.018379 -0.044270 0.041880 -0.030852 0.018210 0.042756 7C 3s 0.164564 0.322203 -0.432853 0.293085 -0.132973 -0.520712 7C 4s 0.012471 -0.099135 0.609008 -0.352645 -0.086816 1.099278 7C 5s 0.216619 0.243399 -0.439152 0.177468 -0.369072 0.528955 7C 1pz 0.120935 0.245614 -0.220448 0.124234 -0.101993 -0.158406 7C 1px -0.010425 -0.043206 0.017627 -0.007330 -0.025360 -0.017540 7C 1py 0.070550 0.142603 -0.117409 0.069559 -0.044177 -0.103293 7C 2pz -0.331554 -1.579865 0.981987 -0.533381 0.472878 0.527503 7C 2px -0.213600 -0.141480 0.653000 -0.090279 -0.470249 -0.355168 7C 2py -0.294030 -1.068275 0.826820 -0.329454 -0.051708 0.175290 7C 3pz -0.309464 -0.423219 -0.244460 -0.907898 -0.097687 -0.000632 7C 3px 0.094270 -0.001046 -0.457828 -0.127466 0.228012 0.033549 7C 3py -0.169353 -0.243384 -0.211879 -0.617407 0.101198 -0.053665 7C 1dz2 0.034733 -0.014777 -0.032785 0.033786 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0.147516 2C 5s 1.119245 -0.567432 -0.193918 -0.040511 -0.223570 0.445930 2C 1pz -0.000494 -0.026200 -0.085314 -0.083714 0.057807 0.053413 2C 1px -0.094337 0.089168 -0.078287 -0.079562 0.022302 0.041147 2C 1py -0.353803 0.312505 0.213935 0.230574 -0.073504 -0.114169 2C 2pz -0.466789 0.500831 -1.029304 -1.187632 0.410956 0.631099 2C 2px -0.433536 0.442738 -0.662142 -0.720228 0.254325 0.415169 2C 2py -0.996045 1.088767 0.781656 0.797910 -0.386854 -0.568308 2C 3pz 0.166014 -0.062089 0.115639 0.178279 -0.119843 0.024190 2C 3px 0.105796 -0.124560 0.147167 0.152119 -0.050775 -0.100380 2C 3py 0.242969 -0.279883 -0.190365 -0.196124 0.016774 0.128348 2C 1dz2 -0.179270 0.105481 -0.106653 -0.109114 0.056941 0.070071 2C 1dxz 0.035583 -0.031748 0.084366 0.091563 -0.016739 -0.045021 2C 1dyz -0.100699 0.104028 0.172891 0.194043 -0.051499 -0.106156 2C 1dx2y2 -0.120132 0.140040 0.242177 0.263330 -0.115311 -0.153690 2C 1dxy 0.150294 -0.094621 -0.124598 -0.133881 0.049375 0.077976 2C 2dz2 0.115429 -0.078763 -0.483695 -0.537681 0.220858 0.334437 2C 2dxz 0.001308 -0.019330 -0.220415 -0.251556 0.087118 0.144147 2C 2dyz 0.110877 -0.015083 0.172687 0.161581 -0.102321 -0.153318 2C 2dx2y2 0.097734 -0.054665 -0.156734 -0.179081 0.074290 0.106727 2C 2dxy 0.150978 -0.086846 -0.114771 -0.124808 0.044433 0.064641 2C 1f0 0.208038 -0.182190 -0.430811 -0.489456 0.171721 0.273119 2C 1f+1 -0.207917 0.097918 -0.198733 -0.212678 0.095995 0.156620 2C 1f-1 0.144631 -0.116543 0.034342 0.015593 -0.023489 -0.023441 2C 1f+2 -0.271735 0.186991 -0.317448 -0.365078 0.106875 0.218605 2C 1f-2 0.123035 -0.128768 -0.141766 -0.141243 0.073086 0.088502 2C 1f+3 -0.000795 -0.012251 -0.015231 -0.004357 0.009763 0.007534 2C 1f-3 0.586423 -0.464704 0.125605 0.166567 -0.027158 -0.084462 3C 1s -0.008256 -0.015032 -0.002479 -0.000934 -0.004783 -0.004546 3C 2s -0.031537 -0.054951 -0.007656 -0.001493 -0.018798 -0.018033 3C 3s 0.306220 0.462104 0.055794 -0.001405 0.182158 0.172136 3C 4s 0.982605 1.965687 0.046173 -0.143702 0.566225 0.653662 3C 5s -0.562675 0.045571 0.537302 0.137869 0.364071 -0.039798 3C 1pz -0.049765 -0.054353 0.021920 0.027547 -0.026768 -0.037101 3C 1px 0.121014 0.221321 -0.028233 -0.045868 0.006808 0.025742 3C 1py -0.067590 -0.068981 -0.007095 -0.028178 0.002064 0.009178 3C 2pz -0.004013 0.348162 -0.259164 -0.209070 -0.454004 -0.385283 3C 2px 0.370269 0.759114 -0.210518 -0.227348 -0.053124 0.078377 3C 2py -0.564174 -0.800346 -0.264594 -0.097568 -0.840314 -0.905440 3C 3pz -0.042878 0.080722 0.144194 0.075340 0.183390 0.077398 3C 3px -0.074840 -0.166742 0.038892 0.013716 0.001806 -0.048425 3C 3py 0.089805 0.039143 -0.018707 0.046741 0.041040 0.117273 3C 1dz2 0.045119 -0.002824 -0.102595 -0.049236 -0.156983 -0.135349 3C 1dxz 0.029852 -0.001421 0.074663 0.067384 0.132491 0.118700 3C 1dyz -0.104793 -0.124830 0.021775 0.007128 -0.017620 -0.037641 3C 1dx2y2 -0.020892 0.008343 -0.017057 -0.024638 -0.008528 -0.006478 3C 1dxy 0.107799 0.080076 0.054340 0.023681 0.165968 0.163209 3C 2dz2 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0.468708 0.173529 0.512906 4C 5s -0.327229 0.064418 -0.209040 -0.115387 0.340463 0.632667 4C 1pz 0.344294 -0.322800 -0.021027 -0.025679 -0.006330 0.013841 4C 1px 0.003373 -0.034576 -0.026358 -0.031561 0.002262 0.013213 4C 1py 0.197200 -0.177320 0.071953 0.083911 -0.036163 -0.049091 4C 2pz -1.432043 1.662593 -0.061408 -0.128425 0.031658 0.118893 4C 2px 0.412165 -0.035889 -0.017652 -0.078490 -0.041238 0.026763 4C 2py -0.588250 0.779712 -0.868516 -1.042534 0.336214 0.627534 4C 3pz 0.109132 -0.067228 -0.096175 0.166284 -0.087341 0.525443 4C 3px 0.110865 -0.056088 0.016530 0.194314 -0.005839 0.091221 4C 3py 0.208165 -0.015241 -0.054666 0.075459 0.038230 0.458049 4C 1dz2 -0.166652 0.147013 -0.102618 -0.133160 0.027266 0.048183 4C 1dxz -0.124556 0.047894 -0.063623 -0.061407 0.035916 0.042211 4C 1dyz -0.198177 0.232951 0.096503 0.111882 -0.042155 -0.057905 4C 1dx2y2 0.053651 -0.025223 -0.147302 -0.186311 0.029347 0.085111 4C 1dxy -0.111743 0.101145 -0.016185 -0.024054 -0.011249 0.013071 4C 2dz2 0.453152 -0.566960 -0.264557 -0.215359 0.160747 0.208868 4C 2dxz 0.369841 -0.365384 -0.266396 -0.306263 0.098624 0.110435 4C 2dyz 0.618207 -0.610652 0.324217 0.362202 -0.152876 -0.181157 4C 2dx2y2 -0.457453 0.529227 -0.211461 -0.224362 0.085710 0.265890 4C 2dxy 0.261909 -0.129381 -0.180162 -0.205978 0.051327 0.165240 4C 1f0 0.179108 -0.104897 0.336857 0.405622 -0.120731 -0.244462 4C 1f+1 0.020011 -0.096420 0.258262 0.284191 -0.080626 -0.200707 4C 1f-1 -0.324332 0.283113 0.020328 0.013140 -0.003978 -0.012697 4C 1f+2 -0.070194 0.101083 0.324582 0.358211 -0.163389 -0.198876 4C 1f-2 0.037987 -0.020592 0.040846 0.046405 -0.020322 -0.034545 4C 1f+3 0.083681 -0.088701 -0.047162 -0.062310 0.018894 0.018286 4C 1f-3 -0.037305 -0.073321 -0.096340 -0.084871 0.082366 0.064557 5C 1s -0.009782 -0.018796 -0.001482 0.003543 -0.006068 -0.004703 5C 2s -0.029763 -0.054557 -0.003262 0.010065 -0.016879 -0.014099 5C 3s 0.418364 0.573029 -0.009204 -0.114924 0.203069 0.226424 5C 4s -0.892162 -0.559826 0.242863 0.507712 -0.511295 -0.731679 5C 5s -0.101073 -0.406690 -0.003067 0.190310 -0.392987 -0.746076 5C 1pz -0.142840 -0.225617 -0.029726 -0.025241 -0.091851 -0.096111 5C 1px -0.039015 -0.114337 -0.009102 -0.011321 -0.024806 -0.026706 5C 1py 0.166646 0.265617 -0.024710 -0.018608 -0.002030 0.014608 5C 2pz 0.562684 1.031062 0.247423 0.158589 0.690553 0.711213 5C 2px -0.048025 0.444941 0.157406 -0.072980 0.255795 0.256373 5C 2py -0.546366 -1.222235 0.219255 0.195405 0.161527 0.051464 5C 3pz -0.014388 0.161351 0.226329 0.128533 0.143499 -0.219736 5C 3px -0.224932 0.015251 0.186306 0.206768 -0.012981 -0.240317 5C 3py 0.225971 -0.256589 -0.421335 -0.237997 -0.078523 0.443944 5C 1dz2 0.033864 0.002110 -0.110825 -0.076109 -0.191785 -0.161118 5C 1dxz 0.086877 0.098798 -0.049032 -0.023703 -0.063596 -0.045483 5C 1dyz -0.101026 -0.229279 0.021926 0.044748 0.003474 -0.007862 5C 1dx2y2 -0.030349 -0.082690 -0.096146 -0.077493 -0.146491 -0.116236 5C 1dxy -0.103040 -0.133859 -0.011024 -0.011338 -0.054898 -0.057650 5C 2dz2 -0.114716 -0.110065 -0.236116 -0.068203 -0.440708 -0.420562 5C 2dxz -0.177547 -0.386421 -0.152640 -0.087728 -0.274315 -0.267521 5C 2dyz 0.380337 0.645540 0.044426 -0.053600 0.271807 0.351451 5C 2dx2y2 0.140692 0.546085 -0.066909 -0.085435 -0.097809 -0.115552 5C 2dxy 0.275968 0.498238 -0.062289 0.009508 0.013327 0.035462 5C 1f0 -0.168533 -0.225417 0.156230 0.092686 0.202899 0.171448 5C 1f+1 0.079672 -0.024591 0.104100 0.086998 0.198360 0.191678 5C 1f-1 -0.028721 -0.074340 -0.238079 -0.148546 -0.448678 -0.410427 5C 1f+2 -0.019789 -0.119942 0.062029 0.062616 0.097795 0.067166 5C 1f-2 -0.064274 -0.078716 -0.067610 -0.041009 -0.120334 -0.109338 5C 1f+3 0.007077 -0.034258 -0.018770 0.012315 -0.116442 -0.117904 5C 1f-3 -0.004946 -0.008921 0.170674 0.067386 0.267704 0.235558 6C 1s 0.009216 -0.018569 -0.001501 -0.003716 0.005980 -0.004708 6C 2s 0.028081 -0.053893 -0.003316 -0.010504 0.016657 -0.014114 6C 3s -0.398821 0.573419 -0.007636 0.114509 -0.202902 0.226675 6C 4s 0.852250 -0.573980 0.238739 -0.490868 0.518197 -0.733512 6C 5s 0.079567 -0.397832 -0.003606 -0.190491 0.391984 -0.746271 6C 1pz -0.137351 0.222349 0.029803 -0.024162 -0.091152 0.096038 6C 1px -0.036228 0.111489 0.009036 -0.010720 -0.024847 0.026666 6C 1py 0.160790 -0.261342 0.024827 -0.020339 -0.002857 -0.014717 6C 2pz 0.533506 -0.988213 -0.244904 0.146512 0.684896 -0.710856 6C 2px -0.049586 -0.467607 -0.161036 -0.078981 0.254338 -0.256103 6C 2py -0.520549 1.176270 -0.223340 0.214270 0.168718 -0.050362 6C 3pz -0.031704 -0.147065 -0.226038 0.124781 0.142980 0.220350 6C 3px -0.232648 0.000486 -0.184765 0.203336 -0.013009 0.240489 6C 3py 0.245773 0.242878 0.420546 -0.231870 -0.077558 -0.444609 6C 1dz2 -0.033852 0.001943 -0.110971 0.075624 0.191231 -0.160777 6C 1dxz -0.084391 0.095532 -0.049221 0.023728 0.063418 -0.045163 6C 1dyz 0.097354 -0.228658 0.021631 -0.046903 -0.004444 -0.007934 6C 1dx2y2 0.029148 -0.086408 -0.096932 0.078782 0.146750 -0.115787 6C 1dxy 0.098462 -0.128960 -0.010622 0.010674 0.054259 -0.057687 6C 2dz2 0.106858 -0.102489 -0.236435 0.067506 0.440266 -0.420293 6C 2dxz 0.169415 -0.370509 -0.151956 0.083090 0.272056 -0.267357 6C 2dyz -0.365467 0.641696 0.045721 0.056512 -0.270366 0.351527 6C 2dx2y2 -0.130393 0.529684 -0.067785 0.094307 0.101001 -0.115305 6C 2dxy -0.260625 0.480642 -0.063967 -0.005289 -0.011793 0.035816 6C 1f0 -0.160229 0.217565 -0.156989 0.094828 0.203262 -0.170858 6C 1f+1 0.076596 0.021685 -0.104892 0.090374 0.199582 -0.191472 6C 1f-1 -0.025490 0.070470 0.238294 -0.148518 -0.448073 0.409738 6C 1f+2 -0.018374 0.113688 -0.062980 0.064639 0.098341 -0.066877 6C 1f-2 -0.062644 0.089292 0.069286 -0.043426 -0.121157 0.109026 6C 1f+3 0.011111 0.025902 0.017782 0.014239 -0.116131 0.118192 6C 1f-3 -0.003781 0.005376 -0.171575 0.067218 0.266919 -0.235047 7C 1s -0.021305 -0.020882 -0.000390 -0.001473 -0.004607 0.000404 7C 2s -0.060639 -0.058239 0.000454 -0.005635 -0.011545 0.001155 7C 3s 0.636241 0.454489 -0.046792 0.091002 0.064632 -0.099313 7C 4s -0.700955 0.149185 0.310883 -0.452267 -0.160223 0.509064 7C 5s 0.343341 0.072744 -0.208642 0.113110 -0.340022 0.632537 7C 1pz 0.336968 0.328253 0.020959 -0.024400 -0.005815 -0.013898 7C 1px 0.002151 0.032716 0.026312 -0.031448 0.002525 -0.013411 7C 1py 0.192429 0.179834 -0.071920 0.084301 -0.036094 0.049329 7C 2pz -1.399457 -1.659832 0.065086 -0.145139 0.021860 -0.118075 7C 2px 0.398373 0.005346 0.014713 -0.082019 -0.040138 -0.027960 7C 2py -0.575413 -0.789282 0.868522 -1.050433 0.333914 -0.630419 7C 3pz 0.123630 0.080886 0.096199 0.170524 -0.087770 -0.524814 7C 3px 0.114469 0.070676 -0.015933 0.194596 -0.006963 -0.090090 7C 3py 0.216486 0.025580 0.054207 0.078061 0.037639 -0.457436 7C 1dz2 0.161293 0.149193 -0.102576 0.133193 -0.027485 0.048546 7C 1dxz 0.122031 0.046996 -0.063813 0.060511 -0.036504 0.042515 7C 1dyz 0.193807 0.237590 0.096481 -0.110318 0.043021 -0.058251 7C 1dx2y2 -0.053244 -0.026660 -0.147321 0.187237 -0.028902 0.085564 7C 1dxy 0.108806 0.099919 -0.016778 0.025768 0.011988 0.013157 7C 2dz2 -0.443302 -0.576318 -0.263661 0.209339 -0.163327 0.209531 7C 2dxz -0.360066 -0.355490 -0.263808 0.302415 -0.102642 0.111591 7C 2dyz -0.601961 -0.617344 0.324229 -0.365448 0.152418 -0.182181 7C 2dx2y2 0.444091 0.525350 -0.212346 0.229456 -0.082837 0.265963 7C 2dxy -0.249650 -0.122764 -0.178710 0.206839 -0.052228 0.165964 7C 1f0 0.170398 0.102724 -0.336718 0.405628 -0.120917 0.245421 7C 1f+1 0.020215 0.092271 -0.258558 0.286475 -0.079512 0.201322 7C 1f-1 -0.314108 -0.281678 -0.019820 0.012258 -0.004888 0.013000 7C 1f+2 -0.067826 -0.098477 -0.323710 0.355603 -0.165783 0.200206 7C 1f-2 0.034656 0.010937 -0.041739 0.046559 -0.019426 0.034350 7C 1f+3 0.078513 0.084418 0.046968 -0.062008 0.019547 -0.018781 7C 1f-3 -0.035927 0.074562 0.095927 -0.082481 0.083683 -0.064822 8C 1s 0.007852 -0.014872 -0.002503 0.000894 0.004763 -0.004534 8C 2s 0.029883 -0.053991 -0.007694 0.001272 0.018696 -0.018007 8C 3s -0.287310 0.444502 0.055046 0.004702 -0.180658 0.172096 8C 4s -0.933719 1.926463 0.045986 0.158324 -0.561087 0.653952 8C 5s 0.587515 0.016918 0.534820 -0.133094 -0.364607 -0.040387 8C 1pz -0.044110 0.046064 -0.022751 0.028864 -0.026484 0.037322 8C 1px 0.114296 -0.213562 0.028828 -0.048609 0.005648 -0.025924 8C 1py -0.065978 0.074015 0.007854 -0.029395 0.001656 -0.009286 8C 2pz -0.001954 -0.344903 0.260002 -0.216111 -0.456468 0.384532 8C 2px 0.350010 -0.721438 0.214327 -0.239796 -0.057738 -0.079597 8C 2py -0.534801 0.782178 0.265116 -0.093797 -0.838659 0.905434 8C 3pz -0.051539 -0.068978 -0.143241 0.073822 0.183359 -0.077202 8C 3px -0.071570 0.148667 -0.040638 0.016762 0.002510 0.048518 8C 3py 0.092991 -0.051172 0.017612 0.048867 0.041207 -0.117139 8C 1dz2 -0.044161 -0.005281 -0.102963 0.049329 0.156847 -0.135060 8C 1dxz -0.028186 0.002101 0.075345 -0.069047 -0.133116 0.118429 8C 1dyz 0.098803 -0.117498 0.022390 -0.008300 0.017229 -0.037810 8C 1dx2y2 0.021214 0.008953 -0.017091 0.025266 0.008597 -0.006452 8C 1dxy -0.100628 0.073275 0.053992 -0.023251 -0.165628 0.163253 8C 2dz2 0.078821 -0.001576 -0.171845 0.084484 0.373914 -0.371689 8C 2dxz -0.049346 0.065094 -0.063253 0.064304 0.058511 -0.033930 8C 2dyz -0.125906 0.096563 0.115030 -0.084271 -0.144958 0.095278 8C 2dx2y2 0.088935 -0.031855 -0.123555 0.067898 0.287166 -0.292394 8C 2dxy 0.000073 0.015333 -0.022230 -0.013967 0.096733 -0.112613 8C 1f0 -0.028639 -0.030203 0.046955 -0.024010 -0.137271 0.143490 8C 1f+1 -0.017920 0.096561 0.338399 -0.163381 -0.540192 0.481547 8C 1f-1 0.079854 -0.054350 -0.228259 0.168471 0.435594 -0.397870 8C 1f+2 0.086095 -0.063803 0.125872 -0.062674 -0.162646 0.131137 8C 1f-2 0.011625 -0.067648 -0.098933 0.032509 0.177957 -0.153527 8C 1f+3 -0.250884 0.362867 -0.209013 0.153008 0.286004 -0.242491 8C 1f-3 0.139648 -0.152136 0.187434 -0.103739 -0.227108 0.181378 9C 1s -0.010030 -0.009813 -0.002868 0.002459 -0.001026 0.002668 9C 2s -0.025349 -0.025602 -0.006661 0.005376 -0.003666 0.007301 9C 3s -0.074318 -0.072439 0.029048 -0.034311 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0.024750 -0.032105 -0.056227 3C 2dxy 0.396977 -0.401762 0.000967 0.047012 -0.048735 -0.137199 3C 1f0 0.202186 -0.229234 0.010449 0.032124 -0.034785 -0.108929 3C 1f+1 0.022541 0.012774 -0.007695 0.037464 0.030205 -0.023206 3C 1f-1 -0.035157 0.059258 0.031001 -0.012567 -0.011275 -0.011765 3C 1f+2 -0.200666 0.261790 0.036268 0.001657 0.011259 0.028239 3C 1f-2 -0.018634 -0.015531 -0.003954 -0.021857 -0.006143 0.082040 3C 1f+3 -0.208918 0.306138 -0.005064 0.000440 0.011959 0.072593 3C 1f-3 -0.266127 0.299756 0.031598 0.006569 0.020422 0.038546 4C 1s 0.002755 -0.001430 0.001324 0.000485 0.012154 0.001400 4C 2s 0.008833 -0.004806 0.003429 -0.000263 0.033882 0.009278 4C 3s -0.307304 0.203618 -0.006588 0.286603 -0.715348 -0.934371 4C 4s 1.008794 -0.897346 0.035185 -1.169456 2.083156 3.832509 4C 5s 0.111539 -0.600611 -0.415216 -0.330602 1.051994 0.445778 4C 1pz 0.055198 0.002520 -0.012239 -0.019780 0.086553 0.059060 4C 1px 0.016427 -0.011196 0.008551 -0.020312 0.053204 0.053647 4C 1py 0.036801 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0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000596 0.010698 -0.002797 0.004077 0.003752 0.006746 0Cr 2s 0.001210 0.028091 -0.007787 0.009825 0.010075 0.019421 0Cr 3s 0.010882 0.204867 -0.054400 0.076872 0.072414 0.132271 0Cr 4s -0.015603 -0.515648 0.128696 -0.143822 -0.168674 -0.327019 0Cr 5s -0.023212 2.203308 -0.529624 0.113742 0.794239 1.471889 0Cr 6s 0.036659 -0.569185 0.037063 -0.047887 -0.146722 -0.309100 0Cr 1pz 0.002018 -0.001875 0.001292 -0.007282 -0.001373 0.001080 0Cr 1px 0.000279 0.007560 -0.001401 0.000635 0.001567 0.001300 0Cr 1py 0.007354 0.001337 0.003491 0.003366 -0.001899 0.001249 0Cr 2pz -0.008206 0.009579 -0.007336 0.030399 0.005963 -0.008203 0Cr 2px -0.002126 -0.036200 0.008429 -0.005633 -0.009590 -0.010140 0Cr 2py -0.031745 -0.007381 -0.020507 -0.015000 0.009969 -0.004879 0Cr 3pz 0.017745 -0.040196 0.040580 -0.073187 -0.012930 0.042953 0Cr 3px 0.008391 0.110820 -0.048587 0.020754 0.058575 0.094929 0Cr 3py 0.088081 0.032663 0.098303 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-0.000869 0.008004 0.001002 -0.003373 0.006324 2C 2s 0.002298 -0.000949 0.027411 0.000725 -0.005558 0.021797 2C 3s -0.018736 0.055812 -0.672721 -0.038191 0.026776 -0.522815 2C 4s -0.386687 -0.496645 1.453083 0.365359 -0.012716 1.145785 2C 5s -0.896575 -0.488521 -0.244111 0.281878 -0.594524 0.037277 2C 1pz 0.015881 0.015925 -0.128621 -0.015556 0.003066 -0.085445 2C 1px 0.006519 0.013594 0.009615 -0.008051 0.038984 -0.026548 2C 1py 0.015401 0.009237 -0.089393 -0.010686 0.027511 -0.051406 2C 2pz -0.086811 -0.288109 0.582183 0.133566 0.061373 0.676330 2C 2px -0.249163 -0.144168 0.474515 0.200817 -0.053694 0.317725 2C 2py -0.074141 -0.102046 0.877965 0.073083 -0.046447 0.554622 2C 3pz -0.215097 -0.111078 -0.185831 0.089297 -0.073006 -0.073167 2C 3px 0.091870 0.100104 0.254674 -0.028427 -0.045113 0.204592 2C 3py -0.055570 -0.015836 0.136877 0.025624 -0.076242 0.122980 2C 1dz2 -0.009452 -0.019828 0.018636 0.018008 0.007247 0.027706 2C 1dxz 0.017540 -0.006535 0.005148 -0.002323 0.002350 0.028589 2C 1dyz -0.026333 -0.030743 0.063793 0.027473 -0.003043 0.044270 2C 1dx2y2 -0.013801 -0.005077 -0.031087 0.008138 0.000987 -0.034143 2C 1dxy -0.025466 -0.008440 0.033289 0.015576 0.016304 -0.006967 2C 2dz2 0.017657 -0.051475 0.115607 0.018665 0.123960 0.152945 2C 2dxz -0.069163 -0.061532 -0.157267 0.042859 -0.117087 0.047342 2C 2dyz -0.030639 -0.054900 0.461417 0.049089 -0.010304 0.287562 2C 2dx2y2 0.004226 0.027151 0.179501 -0.003121 -0.031914 0.106427 2C 2dxy -0.091723 -0.053120 0.207540 0.092532 -0.073875 0.148357 2C 1f0 0.003681 -0.030255 0.046941 0.007936 0.002698 0.081727 2C 1f+1 0.024020 0.057012 -0.095229 -0.035912 0.086897 -0.094945 2C 1f-1 -0.004710 -0.029487 0.223821 0.024085 -0.004574 0.153813 2C 1f+2 -0.025638 -0.015963 -0.026805 0.018726 -0.034022 -0.010061 2C 1f-2 -0.044887 -0.021372 -0.012019 0.033430 -0.034128 0.010335 2C 1f+3 -0.016096 -0.015189 -0.008172 0.013460 -0.023891 0.025338 2C 1f-3 0.002546 0.020127 -0.080479 -0.003389 0.046560 -0.097825 3C 1s 0.002813 -0.004929 -0.010410 0.007833 0.010950 0.006955 3C 2s 0.004552 -0.011863 -0.031431 0.016518 0.028031 0.024444 3C 3s -0.023010 0.186567 0.619028 -0.176607 -0.386987 -0.647599 3C 4s 0.261245 -0.742317 -1.440534 0.542706 0.832762 1.991668 3C 5s 1.116057 -1.025147 -0.146669 1.980495 1.221133 0.132648 3C 1pz -0.001486 0.011507 0.055877 -0.004854 -0.006083 -0.059869 3C 1px 0.004396 -0.001215 -0.015346 0.014035 -0.021831 0.005054 3C 1py 0.007189 -0.015826 -0.090331 0.015903 0.021490 0.075407 3C 2pz 0.094635 -0.402878 -0.581265 0.327833 0.538809 1.012608 3C 2px 0.365573 -0.570996 -1.055937 0.745269 0.831820 1.102516 3C 2py -0.245939 0.693583 1.127515 -0.646603 -1.020248 -1.333124 3C 3pz 0.130983 -0.105355 0.127867 0.183861 0.047965 -0.084886 3C 3px -0.067739 0.074239 -0.195515 0.016850 0.156358 0.145271 3C 3py -0.137398 0.070289 -0.150273 -0.134760 -0.018324 0.069693 3C 1dz2 -0.000567 -0.010553 -0.006109 0.012183 0.029496 0.018462 3C 1dxz 0.012857 -0.040603 -0.042143 0.030480 0.052639 0.053702 3C 1dyz -0.063152 0.114973 0.136799 -0.141552 -0.152113 -0.167680 3C 1dx2y2 -0.006011 0.029261 0.049905 -0.035743 -0.063954 -0.066863 3C 1dxy -0.005748 0.010798 0.014857 -0.004817 0.004431 -0.039514 3C 2dz2 -0.039412 0.020857 0.121155 -0.040686 -0.079694 0.004637 3C 2dxz 0.053853 -0.121038 -0.022934 0.092093 0.226693 0.170792 3C 2dyz -0.126989 0.318999 0.667115 -0.338692 -0.427070 -0.715682 3C 2dx2y2 0.017999 0.051789 0.027698 0.015570 -0.009115 -0.093196 3C 2dxy -0.046940 0.095846 0.081248 -0.079699 -0.188502 -0.181255 3C 1f0 -0.016390 0.035072 0.068826 -0.016258 -0.062355 -0.054237 3C 1f+1 -0.009849 0.019287 0.031304 -0.009673 -0.054761 0.010226 3C 1f-1 -0.022960 0.090226 0.143076 -0.062165 -0.145603 -0.169740 3C 1f+2 0.024600 0.032878 0.152795 0.021074 -0.067156 -0.135378 3C 1f-2 0.049414 -0.083652 -0.087385 0.117565 0.134599 0.025340 3C 1f+3 0.039484 -0.051881 -0.044969 0.082062 0.053221 0.070774 3C 1f-3 0.012420 0.009816 0.071145 -0.000616 -0.003498 -0.028927 4C 1s 0.000444 -0.001021 0.032561 0.003820 -0.003642 0.020818 4C 2s 0.001608 -0.001362 0.070483 0.008201 -0.008939 0.043703 4C 3s -0.000263 -0.056979 1.104770 0.070130 -0.090862 0.844508 4C 4s 0.023384 0.385326 -7.717188 -0.581648 0.774199 -5.672459 4C 5s 0.255715 0.194231 -0.213867 -0.208309 0.299362 -0.319546 4C 1pz 0.007823 0.017312 -0.048025 -0.019737 0.012316 -0.025630 4C 1px 0.034984 0.031898 -0.008506 -0.015171 0.008947 -0.004257 4C 1py 0.019032 0.025079 -0.013746 -0.020276 0.009382 -0.017049 4C 2pz -2.133236 -2.038622 -1.592373 1.596731 -1.478058 -0.556916 4C 2px 5.912989 5.417761 1.406639 -4.711767 5.503031 -0.615863 4C 2py 1.161800 0.991789 -0.457053 -0.962048 1.397250 -0.523916 4C 3pz -0.530273 -0.202179 -0.016115 0.119157 -0.370385 0.122717 4C 3px 0.267768 0.127687 -0.019209 -0.268407 0.315495 -0.017728 4C 3py -0.204135 -0.070965 -0.133586 -0.081283 -0.020179 0.104241 4C 1dz2 -0.247853 -0.210267 -0.017143 0.183464 -0.234114 0.007545 4C 1dxz 0.438070 0.393456 0.242282 -0.327796 0.320091 0.064410 4C 1dyz 0.019392 0.025498 -0.212566 -0.030021 0.021317 -0.133316 4C 1dx2y2 0.001909 0.015269 -0.260014 -0.037266 0.045413 -0.205927 4C 1dxy 0.309497 0.288006 -0.152388 -0.256905 0.280908 -0.174398 4C 2dz2 -0.940569 -0.938062 -0.031715 0.824505 -0.956071 0.315867 4C 2dxz 1.710161 1.631806 1.281565 -1.279146 1.461615 0.432352 4C 2dyz 0.055075 0.118991 -0.187896 -0.088534 -0.014978 -0.258935 4C 2dx2y2 0.002668 0.026353 -1.230136 -0.139489 0.250959 -0.751652 4C 2dxy 1.212659 1.194520 -0.320440 -1.012999 1.211287 -0.552767 4C 1f0 0.005146 0.037650 0.130202 0.006533 0.020787 0.024230 4C 1f+1 0.109707 0.071062 0.271478 -0.050340 0.029201 0.170118 4C 1f-1 -0.201723 -0.195307 0.081588 0.163287 -0.156986 0.107203 4C 1f+2 -0.291652 -0.272412 -0.265462 0.196690 -0.283410 -0.115440 4C 1f-2 0.243606 0.179823 0.092480 -0.167250 0.195588 0.050373 4C 1f+3 -0.235506 -0.252657 -0.076182 0.206592 -0.248959 0.034436 4C 1f-3 -0.317147 -0.326851 0.056463 0.291747 -0.315615 0.175869 5C 1s 0.001380 -0.005107 -0.026508 0.007323 0.012261 0.019687 5C 2s 0.001271 -0.007424 -0.053299 0.012201 0.021961 0.035309 5C 3s 0.139580 -0.325301 -1.112220 0.469054 0.628687 1.110774 5C 4s -0.785759 1.964353 7.241066 -2.731249 -3.988270 -6.808205 5C 5s -0.335103 0.362066 0.167694 -0.756394 -0.623810 -0.311986 5C 1pz -0.010818 0.025420 0.047483 -0.035163 -0.041653 -0.033624 5C 1px -0.026396 0.047006 0.029197 -0.027080 -0.030318 -0.031395 5C 1py 0.017754 -0.036224 -0.047344 0.043671 0.048580 0.056379 5C 2pz 1.589806 -1.909645 1.200803 1.892378 1.746471 -0.648358 5C 2px -4.297536 4.510441 -2.368217 -5.373797 -4.623811 2.100086 5C 2py -1.002215 1.334092 -1.034646 -1.145095 -1.091724 0.242344 5C 3pz 0.367885 -0.196762 0.119670 0.570736 0.332920 -0.119943 5C 3px -0.036163 -0.015583 -0.054816 -0.047094 -0.214918 0.002901 5C 3py -0.404259 0.250812 -0.224676 -0.686872 -0.345811 0.081537 5C 1dz2 0.152164 -0.180907 -0.111125 0.221780 0.219014 0.056792 5C 1dxz -0.183921 0.205305 -0.194890 -0.186601 -0.155629 0.125869 5C 1dyz -0.131899 0.099539 -0.295274 -0.114916 -0.027682 0.276947 5C 1dx2y2 -0.218505 0.245320 0.101866 -0.331198 -0.281740 -0.083221 5C 1dxy 0.285177 -0.332868 0.093036 0.340301 0.312908 -0.063210 5C 2dz2 0.551197 -0.702173 -0.156169 0.843138 0.824294 0.228303 5C 2dxz -0.722253 0.822040 -0.955720 -0.852860 -0.609852 0.679587 5C 2dyz -0.457727 0.365768 -1.118418 -0.340229 -0.153970 1.064827 5C 2dx2y2 -0.780055 0.922936 0.369255 -1.105742 -1.152810 -0.070028 5C 2dxy 1.143797 -1.311480 0.851018 1.395365 1.199476 -0.497364 5C 1f0 -0.176797 0.232435 -0.111369 -0.204333 -0.239808 0.030856 5C 1f+1 0.166823 -0.192510 -0.096338 0.240258 0.245138 0.046933 5C 1f-1 -0.148523 0.152703 -0.066461 -0.177648 -0.136383 0.062876 5C 1f+2 0.007539 -0.026689 0.070551 0.005469 0.053625 -0.084298 5C 1f-2 0.274003 -0.250113 0.447167 0.269367 0.163080 -0.397312 5C 1f+3 0.175323 -0.277085 -0.161150 0.328665 0.361111 0.195515 5C 1f-3 -0.047402 0.016776 0.067827 -0.072522 -0.014090 -0.093967 6C 1s 0.001540 0.004882 0.026586 0.008247 -0.012405 -0.032216 6C 2s 0.001526 0.006990 0.053481 0.013865 -0.022278 -0.061602 6C 3s 0.149306 0.316610 1.113909 0.516932 -0.631597 -1.612512 6C 4s -0.843093 -1.903216 -7.255209 -3.029803 4.013052 10.045012 6C 5s -0.332125 -0.355382 -0.161340 -0.776914 0.602013 0.365415 6C 1pz 0.011638 0.025379 0.047314 0.037808 -0.041450 -0.047803 6C 1px 0.026934 0.046911 0.028788 0.028898 -0.030134 -0.041836 6C 1py -0.018895 -0.036147 -0.047084 -0.046997 0.048399 0.073620 6C 2pz -1.602015 -1.903283 1.225694 -1.931864 1.692607 -1.279491 6C 2px 4.300853 4.480882 -2.432522 5.453079 -4.468356 2.767931 6C 2py 1.016020 1.332577 -1.050969 1.175517 -1.059809 0.852570 6C 3pz -0.366382 -0.193622 0.121549 -0.578619 0.324986 -0.019283 6C 3px 0.035092 -0.015735 -0.057844 0.051023 -0.210120 0.042354 6C 3py 0.403003 0.247478 -0.226380 0.695207 -0.337669 -0.064689 6C 1dz2 0.153604 0.178536 0.109456 0.230063 -0.215133 -0.121362 6C 1dxz -0.183959 -0.204524 0.197982 -0.187766 0.149273 -0.216069 6C 1dyz -0.130954 -0.101343 0.298661 -0.108638 0.021313 -0.405744 6C 1dx2y2 -0.220017 -0.242640 -0.099050 -0.341745 0.275192 0.166372 6C 1dxy 0.286455 0.330053 -0.096909 0.348097 -0.304104 0.103238 6C 2dz2 0.554491 0.695193 0.149189 0.872434 -0.806450 -0.376582 6C 2dxz -0.724668 -0.822181 0.968498 -0.854482 0.579346 -1.136200 6C 2dyz -0.448688 -0.366619 1.127288 -0.314572 0.131940 -1.481275 6C 2dx2y2 -0.782052 -0.911418 -0.360203 -1.141126 1.129280 0.344427 6C 2dxy 1.148967 1.307102 -0.869284 1.418432 -1.157874 0.852475 6C 1f0 0.178177 0.231456 -0.114127 0.210615 -0.234795 0.075620 6C 1f+1 -0.167686 -0.190138 -0.094570 -0.248774 0.239949 0.106200 6C 1f-1 0.149172 0.151683 -0.068408 0.180659 -0.131277 0.097144 6C 1f+2 -0.006583 -0.027339 0.071341 -0.004255 0.052814 -0.107054 6C 1f-2 -0.272590 -0.250606 0.452256 -0.263808 0.151626 -0.581943 6C 1f+3 -0.177495 -0.273839 -0.159313 -0.343884 0.355548 0.298073 6C 1f-3 0.047540 0.015335 0.067958 0.074880 -0.012482 -0.152270 7C 1s 0.000375 0.000845 -0.032304 0.003977 0.003460 -0.035213 7C 2s 0.001509 0.000976 -0.069916 0.008454 0.008509 -0.075928 7C 3s -0.005931 0.052248 -1.096392 0.079338 0.085266 -1.361630 7C 4s 0.054767 -0.346825 7.657924 -0.636231 -0.731970 9.160748 7C 5s 0.251259 -0.192332 0.213061 -0.201028 -0.302603 0.438128 7C 1pz -0.008466 0.017653 -0.047727 0.020263 0.012815 -0.039029 7C 1px -0.034884 0.032103 -0.008267 0.014888 0.009296 -0.006571 7C 1py -0.019294 0.025352 -0.013588 0.020499 0.009999 -0.020351 7C 2pz 2.131473 -2.051351 -1.577976 -1.572942 -1.538475 -1.533972 7C 2px -5.872956 5.429352 1.398060 4.603522 5.637123 -0.283681 7C 2py -1.147613 0.989181 -0.451746 0.930465 1.415609 -0.967780 7C 3pz 0.527937 -0.204813 -0.014425 -0.112630 -0.380798 0.136287 7C 3px -0.267832 0.127942 -0.018447 0.261005 0.321154 -0.040664 7C 3py 0.202639 -0.073072 -0.132377 0.079178 -0.023046 0.093161 7C 1dz2 -0.246407 0.211379 0.017457 0.177943 0.239415 -0.024061 7C 1dxz 0.435368 -0.394941 -0.240555 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0.023825 -0.509058 0Cr 5s -0.823177 -0.061407 -0.563672 0.274718 -0.163503 0.958711 0Cr 6s -0.004999 -0.021032 0.099232 0.018076 -0.004889 -0.111098 0Cr 1pz 0.000128 -0.000539 0.005771 -0.003046 -0.006629 -0.004039 0Cr 1px -0.005865 -0.001013 0.001248 0.007487 -0.000957 0.010061 0Cr 1py -0.000882 0.000204 -0.003818 0.002459 -0.005027 0.000290 0Cr 2pz -0.000456 0.002395 -0.025447 0.014913 0.027275 0.020802 0Cr 2px 0.032856 0.005254 -0.003526 -0.038713 0.003659 -0.053296 0Cr 2py 0.004573 -0.001696 0.015491 -0.012209 0.019515 -0.002898 0Cr 3pz -0.012581 -0.011295 0.045415 -0.036190 -0.018672 -0.077260 0Cr 3px -0.129013 -0.021874 -0.027217 0.144035 0.006244 0.198182 0Cr 3py -0.009565 0.016068 -0.012386 0.028797 -0.000751 0.023563 0Cr 1dz2 0.014365 0.011165 -0.004151 -0.006594 0.004981 -0.019689 0Cr 1dxz 0.021829 0.000335 0.008135 -0.014745 -0.011564 -0.022913 0Cr 1dyz 0.001671 0.030174 -0.003715 0.009812 -0.007752 -0.015240 0Cr 1dx2y2 -0.031797 0.002170 0.004790 0.016943 -0.000201 0.029890 0Cr 1dxy -0.013826 0.008466 0.000027 0.012777 -0.007857 0.006607 0Cr 2dz2 -0.048985 -0.058915 0.011420 0.032821 0.000398 0.046464 0Cr 2dxz -0.053497 0.005240 -0.017729 0.039647 0.015193 0.074291 0Cr 2dyz 0.005092 -0.154901 0.024504 -0.009601 0.025231 0.002659 0Cr 2dx2y2 0.109656 -0.010822 -0.002054 -0.054362 -0.000234 -0.098015 0Cr 2dxy 0.040989 -0.058410 -0.004922 -0.022739 0.003820 -0.044352 0Cr 3dz2 0.157568 0.125446 0.072627 -0.202657 -0.183851 0.196767 0Cr 3dxz -0.005161 -0.069385 -0.046640 0.081758 0.051203 -0.078362 0Cr 3dyz 0.022900 0.237692 -0.015798 -0.237491 -0.233330 0.503512 0Cr 3dx2y2 -0.245206 -0.019697 -0.090945 0.080720 0.058511 0.070806 0Cr 3dxy 0.017967 0.188034 0.095379 -0.209982 0.067692 0.238738 0Cr 4pz 0.303571 0.241491 0.024206 -0.254841 -0.374668 0.349545 0Cr 4px 0.304872 0.181954 0.503870 -0.474425 -0.237975 -0.264715 0Cr 4py -0.167428 -0.198385 -0.097443 0.272908 -0.324918 -0.081002 0Cr 4dz2 0.139138 0.083966 -0.003006 0.083863 -0.011130 0.036349 0Cr 4dxz 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0.012204 0.007441 0.006409 1Cr 2dz2 -0.040446 -0.058567 -0.011227 0.032266 -0.000894 0.045200 1Cr 2dxz -0.061939 0.005452 0.017068 0.038559 -0.014407 0.072805 1Cr 2dyz -0.008004 -0.153922 -0.024278 -0.009274 -0.024807 0.001573 1Cr 2dx2y2 0.092168 -0.010843 0.001810 -0.053096 0.000346 -0.096004 1Cr 2dxy 0.037883 -0.058305 0.005090 -0.021765 -0.003236 -0.044068 1Cr 3dz2 0.065842 0.124598 -0.073720 -0.199062 0.184720 0.199200 1Cr 3dxz -0.133994 -0.070895 0.047863 0.085741 -0.052454 -0.073530 1Cr 3dyz -0.069144 0.237585 0.014909 -0.236587 0.233465 0.501299 1Cr 3dx2y2 -0.071013 -0.017466 0.091468 0.073880 -0.058728 0.062393 1Cr 3dxy 0.065279 0.188971 -0.095954 -0.213141 -0.067174 0.235677 1Cr 4pz -0.418540 -0.244119 0.027936 0.264547 -0.376088 -0.337485 1Cr 4px 0.420252 -0.171416 0.505546 0.440726 -0.239199 0.222691 1Cr 4py 0.299348 0.200568 -0.097735 -0.280275 -0.323136 0.077708 1Cr 4dz2 0.168512 0.082619 0.002978 0.084606 0.010983 0.036968 1Cr 4dxz 0.129446 -0.039612 0.040470 0.132836 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1pz 0.097098 -0.055666 0.032691 0.006304 -0.251378 -0.276814 2C 1px 0.020485 -0.025818 -0.000040 0.001521 0.051578 0.059492 2C 1py 0.089016 -0.061887 -0.003968 0.011476 -0.045318 -0.061114 2C 2pz -0.318349 -0.287115 -0.967322 0.586049 6.744665 7.094569 2C 2px -0.366285 0.208783 -0.141880 0.068710 1.459125 1.698494 2C 2py -0.557769 0.112029 -0.595724 0.325781 4.360879 4.674754 2C 3pz 0.171277 0.161790 0.076418 -0.386257 -0.300296 0.246735 2C 3px -0.369597 0.197879 -0.053537 -0.038292 0.105608 0.196504 2C 3py -0.224883 0.225154 0.041292 -0.197120 -0.019814 0.277708 2C 1dz2 -0.000568 -0.047656 -0.056641 0.034685 0.403631 0.414622 2C 1dxz -0.028523 0.010716 -0.010659 0.015452 0.043131 0.027316 2C 1dyz -0.026790 -0.043317 -0.078236 0.036181 0.503872 0.520351 2C 1dx2y2 0.047871 -0.014323 0.011921 -0.013858 -0.108261 -0.124511 2C 1dxy -0.009355 0.000473 0.003274 0.000413 0.067625 0.082153 2C 2dz2 -0.055475 -0.099845 -0.235199 0.139780 1.631231 1.739226 2C 2dxz 0.146593 -0.174737 -0.139868 0.049122 0.637946 0.569957 2C 2dyz -0.312668 0.001890 -0.305531 0.173191 2.236233 2.330798 2C 2dx2y2 -0.278078 0.298454 0.136703 -0.076207 -0.863425 -0.803363 2C 2dxy -0.205329 0.118606 -0.042849 0.018635 0.351557 0.399083 2C 1f0 -0.073524 0.022224 -0.020126 0.004559 0.129728 0.132677 2C 1f+1 0.138059 -0.108573 -0.020644 0.019514 0.150870 0.153598 2C 1f-1 -0.170099 -0.009754 -0.097281 0.034926 0.695553 0.669334 2C 1f+2 -0.006613 0.061946 0.054101 -0.023496 -0.339182 -0.322824 2C 1f-2 0.017734 -0.027714 -0.028073 0.014291 0.174871 0.160727 2C 1f+3 -0.007317 -0.003251 -0.016931 0.004683 0.042221 0.024095 2C 1f-3 0.112978 -0.082718 -0.014161 0.009182 0.032493 0.051983 3C 1s -0.011875 -0.014960 0.001711 0.009111 -0.003675 -0.012844 3C 2s -0.033710 -0.036098 -0.007849 0.027229 -0.007292 -0.018775 3C 3s 0.657653 0.516294 0.768927 -0.711194 0.015880 -0.398669 3C 4s -1.409025 -0.670820 -4.703123 3.445507 0.035478 2.862149 3C 5s -0.822182 -1.935520 -0.083558 3.270641 -0.726009 -4.157283 3C 1pz 0.054289 0.035216 0.046951 -0.030469 -0.011911 -0.030761 3C 1px -0.002178 0.014392 -0.132147 0.162940 -0.047344 -0.067599 3C 1py -0.083257 -0.062112 -0.049163 0.035389 0.002510 0.030529 3C 2pz -0.607089 -0.247782 -2.772884 2.385758 -0.171869 1.057277 3C 2px -1.104926 -0.853667 -2.458318 2.723488 -0.466178 0.080677 3C 2py 1.014957 0.581357 4.048025 -3.771710 0.447987 -1.102465 3C 3pz 0.043322 -0.055448 -0.118261 0.420538 -0.053594 -0.472069 3C 3px -0.355848 -0.301425 0.448617 -0.366009 0.138089 -0.035742 3C 3py -0.018425 0.047932 0.029644 -0.313026 0.044392 0.461443 3C 1dz2 -0.017360 -0.003360 -0.048101 0.059762 -0.019281 -0.016870 3C 1dxz -0.048337 -0.019904 -0.137049 0.124636 -0.002936 0.060816 3C 1dyz 0.141333 0.055268 0.618449 -0.676223 0.124162 0.040010 3C 1dx2y2 0.053757 0.015022 0.245567 -0.254914 0.041414 -0.010432 3C 1dxy 0.024869 0.002348 0.051498 -0.007937 -0.013966 -0.093648 3C 2dz2 0.099361 0.112027 -0.178898 0.156829 0.010297 0.023058 3C 2dxz -0.022898 0.099310 -0.834115 0.715501 -0.061930 0.226273 3C 2dyz 0.703792 0.464343 1.550396 -1.580832 0.217257 -0.275684 3C 2dx2y2 -0.057348 -0.172939 0.910923 -0.746762 0.109057 -0.255884 3C 2dxy 0.062728 -0.065982 0.670105 -0.476337 0.028119 -0.331573 3C 1f0 0.055927 -0.000944 0.057847 0.018832 -0.011452 -0.111222 3C 1f+1 0.025290 0.035609 -0.223389 0.245298 -0.047689 -0.030691 3C 1f-1 0.183796 0.103697 0.118355 -0.125596 0.003049 -0.033148 3C 1f+2 0.160598 0.085602 -0.060985 0.142440 -0.068062 -0.159499 3C 1f-2 -0.106617 -0.142287 -0.011999 0.203494 -0.086926 -0.267821 3C 1f+3 -0.031858 0.027913 -0.504439 0.530419 -0.090125 -0.022085 3C 1f-3 0.055214 0.044338 0.026925 -0.049650 0.018804 0.025126 4C 1s -0.036104 0.020434 0.001265 -0.001044 0.007035 0.010477 4C 2s -0.080280 0.047401 0.007037 -0.004617 -0.016001 -0.009784 4C 3s -1.325210 1.083536 -0.121716 0.079744 1.774381 2.402452 4C 4s 8.915773 -6.762026 0.518728 -0.260485 -9.092040-12.279412 4C 5s 0.357279 -1.119555 -0.371466 -0.096304 1.199685 0.776147 4C 1pz 0.034276 0.021054 0.048775 -0.042935 -0.322683 -0.326844 4C 1px 0.006813 0.004628 0.008761 -0.010869 -0.055950 -0.056779 4C 1py 0.011227 0.017715 0.020322 -0.025129 -0.203602 -0.207677 4C 2pz 2.260065 -2.353760 -1.265311 0.629275 7.259231 6.577331 4C 2px -0.453882 -0.800754 -0.248608 0.476006 1.263497 1.481937 4C 2py 1.138110 -1.673851 -0.775615 0.538508 4.575568 4.287920 4C 3pz -0.067791 0.874320 0.133468 -1.373603 -0.522745 1.578583 4C 3px 0.058230 -0.000901 0.090286 -0.212789 0.075259 0.366784 4C 3py -0.003719 0.468314 0.080694 -0.886825 -0.260967 1.147594 4C 1dz2 -0.045031 0.151051 0.065371 -0.024116 -0.265356 -0.204931 4C 1dxz -0.267552 0.173172 0.035322 0.004832 -0.128321 -0.030591 4C 1dyz 0.185943 -0.054585 0.041610 0.015985 -0.347273 -0.349289 4C 1dx2y2 0.377911 -0.325528 -0.047798 0.027963 0.122085 -0.004692 4C 1dxy 0.230535 -0.216167 -0.016347 0.035075 -0.042645 -0.103466 4C 2dz2 -0.346830 0.478015 0.279244 -0.258078 -1.867588 -1.961263 4C 2dxz -1.277999 0.739716 0.199921 -0.023111 -0.908197 -0.610392 4C 2dyz 0.173627 -0.062175 0.331304 -0.282232 -2.441138 -2.682155 4C 2dx2y2 1.517265 -1.200088 -0.291685 0.150558 1.035310 0.738286 4C 2dxy 0.638080 -0.664642 -0.034744 0.041617 -0.324887 -0.471335 4C 1f0 -0.119247 0.084155 -0.003111 0.010261 0.113890 0.173503 4C 1f+1 -0.350699 0.234754 0.010116 0.008909 0.134178 0.263862 4C 1f-1 -0.081940 -0.018160 -0.095577 0.042094 0.720009 0.738134 4C 1f+2 0.294006 -0.149042 0.002084 -0.037755 -0.265292 -0.398018 4C 1f-2 -0.077779 -0.034491 -0.051710 0.030527 0.265971 0.271588 4C 1f+3 0.043313 -0.025850 -0.019540 -0.008962 0.123238 0.089750 4C 1f-3 -0.208391 0.211416 0.018672 -0.016786 0.011888 0.093920 5C 1s -0.032270 -0.023242 0.010523 -0.005635 0.001794 0.002940 5C 2s -0.066263 -0.048393 0.047633 -0.036864 0.007679 0.003377 5C 3s -1.378529 -1.436941 -0.761547 1.117480 -0.114672 0.166566 5C 4s 8.786703 8.537724 2.909828 -4.867778 0.423725 -1.021646 5C 5s 0.227163 1.125663 -0.327554 -0.504937 0.244755 0.597482 5C 1pz 0.039730 0.010654 0.156115 -0.141004 0.018021 -0.058940 5C 1px 0.031630 0.011278 0.113889 -0.113141 0.014282 -0.030398 5C 1py -0.052160 -0.009950 -0.199703 0.182936 -0.029569 0.066585 5C 2pz 1.488312 1.733186 -3.324373 2.237600 -0.372497 1.317998 5C 2px -1.762178 -0.452925 -3.531616 3.466892 -0.016575 0.444398 5C 2py -1.377067 -1.968016 4.583534 -3.320412 0.439295 -1.594413 5C 3pz -0.207578 -0.478592 0.170542 0.830325 -0.019989 -1.469870 5C 3px -0.084318 -0.179015 -0.275167 0.874259 -0.138452 -0.915090 5C 3py 0.318936 0.668374 -0.163735 -1.241459 -0.006580 2.026020 5C 1dz2 -0.162479 -0.187876 0.108980 -0.040558 -0.017745 -0.041263 5C 1dxz -0.222374 -0.234911 0.111990 -0.011000 0.009114 -0.061081 5C 1dyz -0.340919 -0.202521 -0.100187 0.110541 0.030184 0.052511 5C 1dx2y2 0.215195 0.295522 -0.263362 0.138240 -0.010107 0.065111 5C 1dxy 0.092292 0.098451 -0.078964 0.024018 -0.025337 0.034382 5C 2dz2 -0.412207 -0.497401 0.533708 -0.399671 0.064136 0.054919 5C 2dxz -1.134529 -0.974112 1.095781 -0.668652 0.173828 -0.369523 5C 2dyz -1.149789 -0.981988 -1.524141 1.691237 -0.176853 0.365125 5C 2dx2y2 0.662781 0.830282 -1.776574 1.462665 -0.090896 0.235602 5C 2dxy 0.849278 0.621332 -0.884624 0.515752 -0.136483 0.486734 5C 1f0 -0.099676 -0.134450 0.208526 -0.119021 0.015872 -0.095556 5C 1f+1 -0.149934 -0.181644 0.055805 0.014050 -0.031712 0.002690 5C 1f-1 -0.085033 -0.078191 0.114666 -0.050620 0.005577 -0.083045 5C 1f+2 0.067584 0.012704 0.257319 -0.228801 0.028708 -0.086052 5C 1f-2 0.488569 0.338655 0.378073 -0.481427 0.034150 -0.030009 5C 1f+3 -0.283179 -0.234705 -0.146524 0.229932 -0.041993 0.032254 5C 1f-3 0.152459 0.176300 -0.058451 -0.010266 -0.012824 -0.016718 6C 1s -0.019380 -0.023266 -0.010547 -0.005699 -0.001776 0.002779 6C 2s -0.042203 -0.048469 -0.047721 -0.036926 -0.007582 0.003261 6C 3s -0.700514 -1.436392 0.762995 1.110998 0.112566 0.146455 6C 4s 4.592272 8.537099 -2.915863 -4.831867 -0.415407 -0.909984 6C 5s 0.058923 1.122846 0.327591 -0.506148 -0.242217 0.578053 6C 1pz -0.019248 -0.010395 0.156312 0.140629 0.017728 0.057218 6C 1px -0.012607 -0.011511 0.113691 0.112276 0.013904 0.028794 6C 1py 0.019631 0.009688 -0.199889 -0.182334 -0.029155 -0.064199 6C 2pz -1.031116 -1.741174 -3.325107 -2.229580 -0.368667 -1.270844 6C 2px 0.595013 0.470558 -3.546843 -3.455083 -0.007736 -0.410752 6C 2py 1.120261 1.973950 4.587388 3.308633 0.432949 1.533479 6C 3pz 0.242015 0.476686 0.169659 -0.830826 -0.017220 1.465367 6C 3px 0.071131 0.181159 -0.276847 -0.873736 -0.135624 0.910410 6C 3py -0.324300 -0.666408 -0.162289 1.241981 -0.010707 -2.017150 6C 1dz2 -0.116438 -0.187575 -0.109532 -0.040821 0.017830 -0.041272 6C 1dxz -0.139426 -0.235403 -0.111613 -0.010841 -0.009138 -0.059593 6C 1dyz -0.173257 -0.203135 0.100911 0.109453 -0.030267 0.047845 6C 1dx2y2 0.151434 0.295011 0.264397 0.138365 0.009829 0.063306 6C 1dxy 0.054014 0.099132 0.078329 0.023551 0.025303 0.032580 6C 2dz2 -0.256606 -0.495257 -0.535725 -0.400170 -0.062926 0.054482 6C 2dxz -0.693789 -0.978361 -1.095749 -0.667855 -0.172708 -0.357928 6C 2dyz -0.521646 -0.983772 1.527487 1.684024 0.173166 0.342368 6C 2dx2y2 0.549948 0.827935 1.780927 1.460264 0.087330 0.224986 6C 2dxy 0.528382 0.627273 0.883320 0.513949 0.135933 0.471306 6C 1f0 0.076874 0.135212 0.208465 0.118101 0.015736 0.091310 6C 1f+1 0.109882 0.180858 0.056150 -0.013895 -0.031705 -0.002107 6C 1f-1 0.046012 0.078868 0.114618 0.050529 0.005632 0.080153 6C 1f+2 -0.022918 -0.012617 0.257766 0.228349 0.028267 0.082334 6C 1f-2 -0.247989 -0.339782 0.379088 0.479264 0.032873 0.025813 6C 1f+3 0.157420 0.233815 -0.146377 -0.228528 -0.041452 -0.029455 6C 1f-3 -0.094861 -0.175889 -0.058498 0.010658 -0.012839 0.016878 7C 1s -0.022763 0.020488 -0.001301 -0.001083 -0.007006 0.010473 7C 2s -0.051823 0.047500 -0.007144 -0.004599 0.016045 -0.009845 7C 3s -0.794449 1.086495 0.120139 0.072322 -1.772294 2.403366 7C 4s 5.357901 -6.780701 -0.509009 -0.221653 9.079394-12.283131 7C 5s 0.177523 -1.116952 0.374233 -0.100398 -1.198709 0.775829 7C 1pz -0.018940 -0.020898 0.048994 0.041925 -0.322542 0.327415 7C 1px -0.003734 -0.004126 0.008820 0.010382 -0.055552 0.056172 7C 1py -0.002047 -0.017462 0.020482 0.024388 -0.203354 0.207780 7C 2pz -1.742893 2.357421 -1.274099 -0.609275 7.251643 -6.589194 7C 2px 0.606091 0.774028 -0.254624 -0.460960 1.273536 -1.475081 7C 2py -0.798316 1.665319 -0.783060 -0.521198 4.575218 -4.291474 7C 3pz 0.011171 -0.871086 0.137721 1.371533 -0.526743 -1.575433 7C 3px -0.052507 -0.002869 0.090347 0.214308 0.075094 -0.367193 7C 3py -0.045483 -0.468113 0.083002 0.886348 -0.263414 -1.145493 7C 1dz2 -0.039958 0.150040 -0.066071 -0.022885 0.265765 -0.205038 7C 1dxz -0.204078 0.174560 -0.035610 0.004507 0.127396 -0.031100 7C 1dyz 0.105418 -0.055159 -0.041744 0.017233 0.346823 -0.349598 7C 1dx2y2 0.243221 -0.325735 0.048693 0.027876 -0.122275 -0.004131 7C 1dxy 0.129883 -0.215597 0.016925 0.035011 0.041653 -0.103277 7C 2dz2 -0.178955 0.472752 -0.281890 -0.250454 1.868473 -1.963061 7C 2dxz -0.924081 0.747643 -0.201162 -0.023335 0.905107 -0.614043 7C 2dyz 0.033880 -0.064295 -0.332538 -0.273467 2.439374 -2.684516 7C 2dx2y2 1.013757 -1.200853 0.295090 0.147750 -1.035530 0.739630 7C 2dxy 0.331873 -0.660316 0.036831 0.041242 0.322152 -0.473278 7C 1f0 0.096816 -0.083965 -0.002993 -0.010101 0.113845 -0.173919 7C 1f+1 0.233097 -0.235673 0.010680 -0.007900 0.134014 -0.263786 7C 1f-1 0.026383 0.018389 -0.095953 -0.039959 0.719245 -0.739354 7C 1f+2 -0.206555 0.150367 0.002024 0.036446 -0.265388 0.397923 7C 1f-2 0.041462 0.032643 -0.052016 -0.028840 0.265922 -0.270977 7C 1f+3 -0.052850 0.026318 -0.019519 0.009350 0.122722 -0.090024 7C 1f-3 0.109476 -0.210084 0.019409 0.016547 0.011320 -0.094154 8C 1s -0.007263 -0.014936 -0.001719 0.009134 0.003628 -0.012419 8C 2s -0.018345 -0.036062 0.007860 0.027197 0.007189 -0.018270 8C 3s 0.275357 0.516675 -0.770425 -0.705733 -0.014934 -0.376092 8C 4s -0.299773 -0.672532 4.710669 3.418208 -0.038281 2.720873 8C 5s -0.674297 -1.928037 0.084894 3.275602 0.712587 -4.083993 8C 1pz -0.020156 -0.035400 0.047079 0.030017 -0.011873 0.028375 8C 1px 0.001045 -0.014662 -0.132288 -0.163363 -0.046773 0.064805 8C 1py 0.038569 0.062287 -0.049325 -0.034947 0.002467 -0.027834 8C 2pz 0.057462 0.246825 -2.777313 -2.373788 -0.167633 -1.005204 8C 2px 0.465713 0.851431 -2.461150 -2.716744 -0.459246 -0.067196 8C 2py -0.263505 -0.579282 4.053701 3.755709 0.440175 1.042594 8C 3pz 0.002744 0.054910 -0.118615 -0.420949 -0.052174 0.467625 8C 3px 0.244544 0.301682 0.448986 0.367139 0.136777 0.042438 8C 3py -0.017906 -0.047500 0.030127 0.313393 0.043320 -0.459345 8C 1dz2 -0.006583 -0.003189 0.048134 0.059723 0.019063 -0.016069 8C 1dxz -0.016664 -0.019896 0.137199 0.123769 0.002679 0.058162 8C 1dyz 0.048127 0.054352 -0.619224 -0.675364 -0.122280 0.040027 8C 1dx2y2 0.016055 0.014645 -0.245931 -0.254370 -0.040739 -0.009554 8C 1dxy 0.003626 0.002463 -0.051627 -0.007439 0.013821 -0.089970 8C 2dz2 0.088991 0.112176 0.179297 0.156700 -0.010713 0.022663 8C 2dxz 0.062429 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-2.201369 -0.033806 -0.127721 2C 2py 0.563348 1.319530 -0.746644 0.335618 0.095827 -0.212146 2C 3pz -0.073837 0.542706 0.341951 -0.424461 -0.022402 -0.020287 2C 3px 0.059626 0.090103 -0.668886 0.582192 0.005496 0.001599 2C 3py 0.016613 0.346435 -0.241587 0.128973 -0.001224 -0.015991 2C 1dz2 0.034423 0.122517 0.260705 -0.285017 -0.001014 -0.027457 2C 1dxz 0.017466 -0.034945 -0.610304 0.585794 0.018786 0.013871 2C 1dyz 0.044858 0.146865 0.131670 -0.169215 0.004493 -0.031627 2C 1dx2y2 -0.019064 -0.024211 0.022726 -0.003396 -0.001017 -0.009355 2C 1dxy 0.000677 0.033897 0.163382 -0.155546 -0.005098 0.001088 2C 2dz2 0.165841 0.449360 -0.158232 0.017910 0.024311 -0.063810 2C 2dxz 0.078990 0.091725 -1.098765 1.003387 0.051363 0.014748 2C 2dyz 0.287814 0.621357 -0.391661 0.186813 0.047593 -0.092543 2C 2dx2y2 -0.090960 -0.185595 0.349254 -0.278702 -0.015079 0.003063 2C 2dxy 0.041299 0.127175 0.352575 -0.378801 -0.008268 -0.020661 2C 1f0 0.012187 0.034110 -0.117585 0.097199 0.002450 -0.009559 2C 1f+1 -0.002217 0.041799 0.046556 -0.034722 -0.001858 -0.004358 2C 1f-1 0.086640 0.171148 -0.207664 0.145601 0.009551 -0.013800 2C 1f+2 -0.046819 -0.074568 0.455184 -0.424112 -0.007195 -0.008919 2C 1f-2 0.024480 0.019866 -0.337972 0.318583 0.014034 0.011790 2C 1f+3 0.006585 -0.018504 -0.412699 0.394253 0.015317 0.008540 2C 1f-3 -0.020266 0.032409 0.549158 -0.531116 -0.010784 -0.023748 3C 1s 0.037890 0.033044 -0.001381 -0.001236 0.001438 -0.002308 3C 2s 0.049043 0.036876 -0.000848 -0.002529 0.002868 -0.004349 3C 3s 1.722025 2.020523 -0.150327 0.011378 -0.028812 -0.002376 3C 4s -11.284217-12.575169 0.881866 0.073170 0.264281 0.012818 3C 5s 6.596488 3.270240 0.272677 -0.160912 -0.196129 0.185353 3C 1pz 0.192973 0.222189 -0.015393 -0.001965 0.078915 -0.085920 3C 1px 0.226569 0.198524 -0.005780 0.009221 0.268260 -0.268077 3C 1py -0.225688 -0.257816 0.024348 0.013151 0.222323 -0.214159 3C 2pz -4.026315 -4.706354 0.346737 0.013146 1.075643 -1.014447 3C 2px -0.823241 -1.648861 0.170383 0.019105 1.408658 -1.365427 3C 2py 4.397312 5.499401 -0.385804 0.112299 1.347540 -1.473204 3C 3pz 0.388861 -0.106661 0.073450 -0.001621 -0.087660 0.130443 3C 3px -0.612448 -0.801733 0.088023 -0.005404 -0.264794 0.268948 3C 3py -0.171845 0.298921 -0.097124 -0.007864 -0.186643 0.172884 3C 1dz2 0.078053 0.076864 -0.004816 -0.004702 0.046252 -0.048568 3C 1dxz -0.168206 -0.199624 -0.002644 -0.028455 -0.686808 0.690182 3C 1dyz -0.051260 0.111284 -0.017143 0.002013 -0.126563 0.120288 3C 1dx2y2 0.046272 0.106464 -0.012325 0.002478 -0.203879 0.205937 3C 1dxy 0.309040 0.308958 -0.023639 -0.013501 -0.341185 0.336524 3C 2dz2 -0.028275 -0.057853 0.002827 0.004184 0.041913 -0.045825 3C 2dxz -0.880202 -1.049267 0.057181 -0.036881 -1.028184 1.043628 3C 2dyz 1.092881 1.559621 -0.113930 0.025771 -0.162514 0.122844 3C 2dx2y2 0.918962 1.056504 -0.076159 0.000576 -0.275554 0.244788 3C 2dxy 1.285263 1.390885 -0.102330 -0.028882 -0.653360 0.639430 3C 1f0 0.416667 0.397670 -0.028646 -0.013279 -0.381440 0.376351 3C 1f+1 0.135753 0.087584 -0.002480 0.008762 0.238885 -0.230468 3C 1f-1 0.169902 0.213963 -0.009163 0.019232 0.244322 -0.242325 3C 1f+2 0.615109 0.598443 -0.033493 0.004486 0.099236 -0.103684 3C 1f-2 0.918181 0.852578 -0.049254 -0.028511 -0.060257 0.041325 3C 1f+3 0.081142 -0.037000 0.000544 -0.004772 -0.250283 0.255862 3C 1f-3 -0.050899 -0.028606 -0.008421 -0.006507 -0.433571 0.432470 4C 1s 0.001766 0.002076 -0.000978 0.000134 -0.000157 -0.000322 4C 2s -0.000166 -0.004858 0.001161 -0.000441 -0.000770 0.000450 4C 3s 0.328357 0.824288 -0.578375 0.291358 0.037047 -0.090475 4C 4s -1.745388 -4.134802 3.119191 -1.663130 -0.184891 0.377213 4C 5s -0.085500 0.171979 -1.265535 1.058871 0.035941 0.093857 4C 1pz -0.040848 -0.056835 0.093689 -0.071852 -0.009914 0.013455 4C 1px -0.006433 -0.008708 0.038056 -0.029075 0.004391 0.004913 4C 1py -0.024783 -0.045092 0.060125 -0.041959 -0.001244 0.008815 4C 2pz 0.756213 1.355844 -2.549184 1.989918 0.193575 -0.157691 4C 2px 0.000252 0.489360 0.228652 -0.090547 -0.098345 -0.143372 4C 2py 0.408009 0.966562 -1.368333 1.101403 0.064462 -0.143837 4C 3pz -0.255944 2.357704 -0.167462 -0.358894 -0.087489 -0.052687 4C 3px 0.055524 0.411631 0.105928 -0.354528 0.029935 -0.070364 4C 3py -0.148320 1.505112 -0.100365 -0.320242 -0.025557 -0.049374 4C 1dz2 -0.010423 -0.040978 0.131465 -0.122393 -0.003730 -0.008129 4C 1dxz -0.001311 0.018641 -0.055458 0.056807 -0.003716 -0.003402 4C 1dyz -0.039071 -0.114841 0.116616 -0.079859 -0.001180 0.002239 4C 1dx2y2 0.004336 -0.033670 -0.045216 0.058046 -0.000744 0.013502 4C 1dxy -0.012491 -0.052045 -0.001088 0.025116 -0.000012 -0.009967 4C 2dz2 -0.206040 -0.538742 0.310666 -0.219410 -0.018865 0.103765 4C 2dxz -0.109268 -0.055672 0.781435 -0.641758 -0.061847 -0.015092 4C 2dyz -0.316457 -0.665971 0.799011 -0.561701 -0.064409 0.105682 4C 2dx2y2 -0.009243 0.116516 -0.351607 0.336475 0.027574 -0.024370 4C 2dxy -0.143938 -0.104179 0.244653 -0.101848 -0.027968 0.034420 4C 1f0 0.019146 0.052273 -0.118483 0.103484 0.005077 0.004567 4C 1f+1 0.049142 0.096813 0.129231 -0.162572 -0.006983 -0.032665 4C 1f-1 0.088363 0.189415 -0.225558 0.155085 0.014204 -0.026016 4C 1f+2 -0.035104 -0.117102 0.063827 -0.036101 0.001136 0.015448 4C 1f-2 0.022558 0.083607 0.063375 -0.082932 -0.002726 -0.015418 4C 1f+3 0.034955 0.020161 0.001376 -0.024543 0.003660 -0.000064 4C 1f-3 0.020810 0.023241 -0.028093 -0.004760 0.006978 -0.002889 5C 1s -0.011728 -0.012284 -0.000147 -0.000129 0.001407 -0.001304 5C 2s -0.008876 -0.003527 -0.002238 0.000201 0.000974 -0.001182 5C 3s -1.361786 -2.081516 0.204470 -0.042318 0.082791 -0.039442 5C 4s 7.694650 11.146269 -0.997139 0.215633 -0.413515 0.197966 5C 5s -1.790241 -1.605404 0.081811 0.074217 0.236713 -0.201084 5C 1pz 0.142709 0.164758 -0.006703 0.002316 0.011893 -0.014393 5C 1px 0.076681 0.100893 -0.002248 0.004459 0.020059 -0.022990 5C 1py -0.187653 -0.221187 0.011801 -0.000659 0.018181 -0.012593 5C 2pz -4.130535 -4.355891 0.269316 0.073757 0.112490 -0.060357 5C 2px -1.541353 -2.078467 0.095371 -0.150386 0.169020 0.005364 5C 2py 5.057176 5.437824 -0.329369 -0.057034 -0.090383 0.004381 5C 3pz 0.322703 -1.268978 0.365190 0.051590 -0.071782 0.124870 5C 3px 0.543295 -0.599671 0.227951 -0.100337 0.072787 -0.079760 5C 3py -0.694343 1.622719 -0.491315 -0.038942 0.044096 -0.138053 5C 1dz2 0.014197 -0.044946 0.010991 -0.003292 -0.027496 0.034049 5C 1dxz 0.152870 0.102745 -0.005944 -0.012845 -0.078853 0.083371 5C 1dyz -0.346303 -0.406497 0.025158 -0.001595 0.015294 -0.009062 5C 1dx2y2 -0.156961 -0.099967 -0.000780 -0.002856 -0.058669 0.068675 5C 1dxy -0.164342 -0.162009 0.006883 0.017611 -0.002117 0.004506 5C 2dz2 -0.110098 -0.131686 0.006781 0.004885 -0.100025 0.060831 5C 2dxz 1.137236 1.205987 -0.086426 -0.015665 0.182620 -0.191727 5C 2dyz -1.473607 -2.054104 0.160198 -0.047668 0.131842 -0.059066 5C 2dx2y2 -0.702169 -0.836299 0.048106 0.009888 0.076275 -0.033827 5C 2dxy -1.507096 -1.627472 0.121747 0.012274 0.077801 -0.095231 5C 1f0 0.348831 0.350899 -0.019184 0.004654 -0.013053 0.014700 5C 1f+1 -0.048887 -0.115535 0.013551 -0.009848 0.047806 -0.046928 5C 1f-1 0.294997 0.302105 -0.021751 -0.018926 -0.042014 0.042099 5C 1f+2 0.329796 0.396726 -0.025954 -0.011669 0.060909 -0.077267 5C 1f-2 0.191559 0.361517 -0.026412 0.018256 -0.071018 0.054287 5C 1f+3 -0.162698 -0.290176 0.026477 -0.015935 0.020471 -0.022369 5C 1f-3 0.037700 0.095620 -0.004187 -0.015418 0.021048 -0.028884 6C 1s 0.011694 -0.012352 -0.000151 0.000097 0.001401 0.001308 6C 2s 0.008890 -0.003582 -0.002229 -0.000281 0.000974 0.001189 6C 3s 1.352545 -2.088496 0.203043 0.041779 0.082077 0.038517 6C 4s -7.644937 11.186526 -0.989773 -0.212446 -0.409908 -0.193654 6C 5s 1.786283 -1.617194 0.083566 -0.072213 0.235355 0.201830 6C 1pz 0.142628 -0.165651 0.006594 0.002054 -0.011884 -0.014560 6C 1px 0.076474 -0.101065 0.002186 0.004200 -0.020044 -0.023155 6C 1py -0.187348 0.222321 -0.011739 -0.000443 -0.018056 -0.012551 6C 2pz -4.118715 4.382025 -0.270655 0.072754 -0.111114 -0.058988 6C 2px -1.537477 2.082345 -0.091551 -0.149000 -0.168440 0.004741 6C 2py 5.042595 -5.468605 0.330154 -0.056168 0.089093 0.002595 6C 3pz 0.348464 1.266965 -0.367083 0.041021 0.070804 0.124858 6C 3px 0.558025 0.595966 -0.224356 -0.107455 -0.072984 -0.080457 6C 3py -0.729025 -1.618302 0.492737 -0.024768 -0.043150 -0.138149 6C 1dz2 -0.015027 -0.044757 0.010887 0.003382 -0.027344 -0.034160 6C 1dxz -0.152524 0.103698 -0.006339 0.012442 -0.078462 -0.083725 6C 1dyz 0.344435 -0.408490 0.025066 0.001724 0.015264 0.009059 6C 1dx2y2 0.157037 -0.101065 -0.000948 0.003189 -0.058243 -0.068794 6C 1dxy 0.163283 -0.162916 0.007473 -0.017391 -0.002150 -0.004576 6C 2dz2 0.110062 -0.132708 0.006862 -0.006104 -0.099679 -0.061754 6C 2dxz -1.133831 1.213854 -0.086363 0.014889 0.181795 0.192913 6C 2dyz 1.467361 -2.061164 0.158757 0.046150 0.130898 0.058495 6C 2dx2y2 0.700275 -0.839496 0.048672 -0.009420 0.075792 0.033986 6C 2dxy 1.502556 -1.637893 0.121401 -0.012078 0.077057 0.094725 6C 1f0 0.347538 -0.353022 0.018918 0.004821 0.013007 0.014765 6C 1f+1 -0.048539 0.115977 -0.013155 -0.009535 -0.047583 -0.047021 6C 1f-1 0.294111 -0.304219 0.022293 -0.018763 0.041693 0.042055 6C 1f+2 0.328669 -0.398879 0.026277 -0.011774 -0.060628 -0.077744 6C 1f-2 0.190417 -0.361945 0.025972 0.017745 0.070598 0.054344 6C 1f+3 -0.161769 0.290931 -0.025962 -0.015480 -0.020337 -0.022174 6C 1f-3 0.037826 -0.096232 0.004708 -0.016028 -0.020871 -0.029122 7C 1s -0.001615 0.002086 -0.000994 -0.000210 -0.000154 0.000319 7C 2s 0.000063 -0.004855 0.001126 0.000459 -0.000765 -0.000449 7C 3s -0.292386 0.827303 -0.569488 -0.318028 0.036558 0.088972 7C 4s 1.562672 -4.150396 3.068947 1.805227 -0.183163 -0.370062 7C 5s 0.092952 0.171983 -1.226620 -1.102471 0.036336 -0.092961 7C 1pz -0.036674 0.057026 -0.091351 -0.076068 0.009921 0.013454 7C 1px -0.005636 0.008950 -0.037065 -0.030679 -0.004415 0.004777 7C 1py -0.022044 0.045277 -0.058777 -0.044669 0.001245 0.008711 7C 2pz 0.675555 -1.358208 2.482009 2.092337 -0.194114 -0.158048 7C 2px 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0.115035 0.108347 -0.005064 0.004638 7C 1f+1 0.044732 -0.097284 -0.123130 -0.165903 0.007139 -0.032308 7C 1f-1 0.078603 -0.189821 0.220547 0.164719 -0.014177 -0.025855 7C 1f+2 -0.029193 0.117581 -0.062851 -0.039789 -0.001237 0.015048 7C 1f-2 0.018913 -0.083965 -0.060389 -0.084602 0.002722 -0.015370 7C 1f+3 0.033832 -0.020279 -0.000426 -0.024507 -0.003679 -0.000054 7C 1f-3 0.018893 -0.023302 0.028486 -0.003069 -0.007020 -0.002752 8C 1s -0.037825 0.033291 -0.001413 0.001246 0.001426 0.002327 8C 2s -0.049015 0.037212 -0.000919 0.002557 0.002844 0.004379 8C 3s -1.714338 2.030391 -0.149725 -0.011860 -0.028393 0.002984 8C 4s 11.240366-12.642115 0.882441 -0.071274 0.262030 -0.016507 8C 5s -6.623762 3.313645 0.269204 0.176105 -0.194434 -0.184391 8C 1pz 0.191831 -0.223300 0.015423 -0.001818 -0.078538 -0.086345 8C 1px 0.225897 -0.199881 0.005453 0.009095 -0.267017 -0.269307 8C 1py -0.224309 0.259204 -0.024727 0.012686 -0.221257 -0.215095 8C 2pz -4.010762 4.729722 -0.346596 0.012511 -1.069650 -1.017074 8C 2px -0.816353 1.652369 -0.171099 0.018670 -1.401290 -1.370487 8C 2py 4.378540 -5.523588 0.381667 0.111363 -1.341747 -1.481391 8C 3pz 0.395326 0.104101 -0.073527 -0.004304 0.087007 0.130680 8C 3px -0.606914 0.805689 -0.087649 -0.006416 0.263578 0.270381 8C 3py -0.179437 -0.297876 0.097419 -0.004585 0.185960 0.173869 8C 1dz2 -0.077684 0.077373 -0.004955 0.004652 0.046045 0.048827 8C 1dxz 0.167787 -0.200365 -0.003536 0.027713 -0.683551 -0.693340 8C 1dyz 0.051755 0.110758 -0.017126 -0.001970 -0.125942 -0.120722 8C 1dx2y2 -0.046006 0.106673 -0.012241 -0.002529 -0.202849 -0.206770 8C 1dxy -0.308206 0.310930 -0.024034 0.013303 -0.339542 -0.337942 8C 2dz2 0.028311 -0.058006 0.002993 -0.004342 0.041707 0.045877 8C 2dxz 0.876576 -1.054065 0.055922 0.036346 -1.023330 -1.048518 8C 2dyz -1.087789 1.565170 -0.113051 -0.025173 -0.161446 -0.122730 8C 2dx2y2 -0.915826 1.061974 -0.075972 -0.000856 -0.274231 -0.245673 8C 2dxy -1.280475 1.398712 -0.103029 0.028102 -0.649823 -0.641712 8C 1f0 0.415285 -0.400278 0.028974 -0.012869 0.379562 0.377965 8C 1f+1 0.135201 -0.088278 0.002167 0.008781 -0.237861 -0.231595 8C 1f-1 0.168823 -0.214492 0.008564 0.019020 -0.243175 -0.243456 8C 1f+2 0.612762 -0.601847 0.033268 0.004585 -0.098835 -0.104303 8C 1f-2 0.915660 -0.858632 0.049961 -0.028208 0.060057 0.041385 8C 1f+3 0.081034 0.036415 -0.000463 -0.004411 0.249154 0.257145 8C 1f-3 -0.051026 0.029036 0.008636 -0.006123 0.431474 0.434405 9C 1s 0.002148 0.000042 0.030379 0.032197 -0.000160 0.000712 9C 2s 0.001269 0.009076 0.052637 0.058907 0.000378 0.002119 9C 3s 0.215802 -0.639061 0.554896 0.371798 -0.047234 -0.063094 9C 4s -1.208381 2.962246 -5.864620 -5.236975 0.235828 0.230710 9C 5s 0.552527 2.067940 4.149204 4.640272 -0.253736 0.149823 9C 1pz -0.025539 0.100573 -0.049798 -0.028768 0.003225 0.008038 9C 1px -0.006424 -0.035870 -0.378555 -0.393634 0.011051 -0.013407 9C 1py -0.018286 0.022341 -0.202155 -0.201904 0.001218 -0.016580 9C 2pz 0.716713 -1.827307 2.671207 2.182032 -0.154076 -0.180547 9C 2px 0.086681 -0.597657 -2.055645 -2.272138 0.033990 -0.127078 9C 2py 0.500487 -1.322353 0.737461 0.371960 -0.095180 -0.211305 9C 3pz -0.080194 -0.541794 -0.326634 -0.438045 0.022375 -0.020352 9C 3px 0.056145 -0.090999 0.648213 0.606299 -0.005469 0.001758 9C 3py 0.010599 -0.346594 0.237159 0.137245 0.001302 -0.015856 9C 1dz2 -0.028793 0.122176 0.250142 0.293133 -0.001042 0.027309 9C 1dxz -0.017408 -0.033866 -0.589157 -0.607329 0.018834 -0.013874 9C 1dyz -0.037887 0.146715 0.125227 0.172596 0.004427 0.031489 9C 1dx2y2 0.017398 -0.024418 0.022757 0.004678 -0.001217 0.009431 9C 1dxy 0.000508 0.033601 0.157706 0.161098 -0.005077 -0.001134 9C 2dz2 -0.142770 0.450154 -0.158633 -0.027477 0.024253 0.063141 9C 2dxz -0.072303 0.093299 -1.062919 -1.042869 0.051548 -0.014567 9C 2dyz -0.256891 0.622805 -0.386525 -0.205801 0.047443 0.092101 9C 2dx2y2 0.080854 -0.186344 0.339680 0.292620 -0.015331 -0.002938 9C 2dxy -0.035716 0.126615 0.338457 0.390071 -0.008194 0.020540 9C 1f0 0.010425 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-0.141762 -0.005350 2C 4s -0.454494 -0.877644 -0.750297 1.095381 -1.648027 0.327861 2C 5s 0.721321 2.029028 1.217561 -0.503123 3.668244 -0.305844 2C 1pz 0.045345 0.127301 0.101676 0.005867 0.091927 -0.015627 2C 1px 0.004501 -0.012850 -0.007796 0.000182 -0.060840 0.020550 2C 1py -0.033495 -0.133532 -0.081070 -0.015070 -0.009254 -0.006731 2C 2pz 0.330949 1.059555 0.704173 0.820466 0.821069 -0.102580 2C 2px 0.038482 0.099098 0.084525 0.182488 -0.497142 0.287954 2C 2py -0.299392 -0.795557 -0.520657 0.290178 0.047630 0.109693 2C 3pz 0.022457 0.116314 0.015849 -0.107376 0.377276 -0.025109 2C 3px -0.041333 -0.028773 0.006397 0.060639 -0.082720 0.054237 2C 3py 0.054375 0.236450 0.127568 0.032886 0.144807 0.009343 2C 1dz2 0.006983 -0.010341 -0.000060 0.034946 -0.006918 0.013320 2C 1dxz 0.012392 0.050211 0.038996 0.014637 0.193131 -0.061444 2C 1dyz -0.020604 -0.074808 -0.035304 0.028173 0.060768 -0.000439 2C 1dx2y2 -0.120350 -0.379538 -0.265827 -0.055187 -0.188789 0.011575 2C 1dxy 0.029455 0.087469 0.054324 0.017225 -0.022323 0.010730 2C 2dz2 0.050528 0.086975 0.026797 0.168437 0.084105 -0.033266 2C 2dxz -0.015939 0.113756 0.118663 0.087592 0.219543 -0.014422 2C 2dyz -0.048598 -0.107174 -0.070750 0.176172 0.152612 0.028547 2C 2dx2y2 -0.215886 -0.624364 -0.451246 -0.143257 -0.341656 0.051096 2C 2dxy 0.045425 0.160615 0.127109 0.070033 -0.094358 0.084499 2C 1f0 -0.060542 -0.216175 -0.159971 -0.005800 -0.143274 0.000685 2C 1f+1 -0.048519 -0.126286 -0.112007 0.003095 -0.187394 0.032998 2C 1f-1 0.019708 0.069014 0.050938 0.059746 -0.018545 0.023024 2C 1f+2 0.086223 0.213005 0.154150 -0.010053 0.276307 -0.031770 2C 1f-2 -0.021979 -0.002119 -0.001923 0.022244 -0.012927 -0.005820 2C 1f+3 -0.045588 -0.099366 -0.056280 -0.004399 0.051588 -0.026408 2C 1f-3 0.004357 -0.037841 -0.023882 -0.022645 0.119061 -0.017188 3C 1s -0.002780 -0.004087 0.005659 0.006413 0.001747 -0.003659 3C 2s -0.005963 -0.006106 0.011675 0.013672 0.002169 -0.006604 3C 3s 0.044536 -0.139993 -0.084210 -0.184083 0.085058 -0.020253 3C 4s 0.144230 1.185780 -0.327419 0.100875 -0.617328 0.445650 3C 5s -0.033972 -0.500217 0.605810 0.666674 0.317850 -0.427788 3C 1pz -0.002499 -0.010775 0.012170 0.004757 -0.001766 -0.027851 3C 1px 0.072796 0.017131 -0.074445 -0.082538 -0.003820 -0.002202 3C 1py 0.052573 0.021025 -0.055867 -0.041418 -0.012022 0.009338 3C 2pz 0.243916 0.512090 0.025459 0.272962 -0.253764 0.081002 3C 2px 0.373911 0.365188 -0.285422 -0.175366 -0.143299 -0.199852 3C 2py 0.502244 -0.467938 -0.308857 -0.500066 0.323968 -0.145589 3C 3pz -0.004632 -0.043648 0.028840 0.027884 0.034970 0.014656 3C 3px -0.048029 0.042014 0.078238 0.104535 -0.006023 -0.085393 3C 3py -0.070384 0.019490 -0.025220 -0.053598 -0.005083 -0.009760 3C 1dz2 0.003542 -0.003954 0.026418 0.025549 0.003410 -0.012590 3C 1dxz -0.162086 -0.021372 0.143852 0.138839 0.002654 0.027218 3C 1dyz -0.041682 -0.046578 0.038362 0.041015 0.021873 0.005223 3C 1dx2y2 -0.028274 -0.023813 0.014577 0.006302 0.015749 0.022037 3C 1dxy -0.047202 -0.032289 0.005377 -0.016468 0.019696 0.020546 3C 2dz2 0.041647 0.018994 0.035595 0.057568 0.017775 0.066701 3C 2dxz -0.318736 0.038089 0.244834 0.250013 -0.020985 -0.019809 3C 2dyz -0.010242 -0.196843 0.004452 -0.097475 0.094483 -0.071063 3C 2dx2y2 -0.024603 -0.099188 0.025650 -0.018589 0.095389 -0.089418 3C 2dxy -0.194400 -0.156055 0.072356 0.026863 0.089373 0.112210 3C 1f0 -0.065870 -0.035891 0.045862 0.033666 0.027694 0.045267 3C 1f+1 0.041521 0.013031 0.000082 0.013647 0.008525 0.000282 3C 1f-1 0.059701 0.000218 -0.097935 -0.099407 -0.011669 -0.001159 3C 1f+2 0.002944 -0.030267 0.023159 0.020475 0.022164 -0.028594 3C 1f-2 -0.037259 -0.059896 0.052095 0.034441 0.022588 -0.048760 3C 1f+3 -0.042581 0.010675 0.009268 0.008897 -0.014682 0.026132 3C 1f-3 -0.109080 -0.022920 0.109720 0.099202 0.016220 -0.000154 4C 1s -0.000467 -0.002121 -0.000802 0.000604 -0.002860 0.000317 4C 2s -0.001263 -0.005369 -0.002576 -0.001461 -0.008334 0.000468 4C 3s -0.026076 0.059050 -0.001507 0.272417 0.177098 0.056725 4C 4s 0.114515 -0.331208 -0.028313 -1.240949 -0.840062 -0.243892 4C 5s -0.361770 -0.839746 -0.637732 0.092615 -1.549643 0.185819 4C 1pz 0.006803 0.008493 -0.006429 -0.045383 0.003229 -0.000609 4C 1px -0.014108 0.004050 0.001340 -0.006334 -0.018715 0.000080 4C 1py -0.022501 -0.037476 -0.028988 -0.034724 -0.000974 0.001556 4C 2pz -0.045618 -0.005622 0.041464 0.618536 0.012838 -0.150978 4C 2px 0.162162 0.070008 0.069072 0.141611 -0.237625 0.545092 4C 2py 0.083201 0.116987 0.092240 0.433231 -0.128820 0.122733 4C 3pz 0.045503 0.541550 0.188090 -0.067898 0.707961 0.069101 4C 3px 0.008791 -0.041369 -0.060724 -0.074540 0.204130 -0.069590 4C 3py 0.024812 0.265222 0.096782 -0.069831 0.423379 0.013553 4C 1dz2 0.007040 -0.008888 -0.008483 -0.003562 0.010482 -0.004534 4C 1dxz 0.002363 0.006830 0.001518 0.005217 0.027824 0.001867 4C 1dyz 0.004152 0.015029 0.013903 0.000173 0.041107 -0.010000 4C 1dx2y2 0.001013 -0.020823 -0.008665 -0.017507 -0.036169 -0.008424 4C 1dxy 0.008700 0.005584 0.001481 -0.009528 0.001205 0.007350 4C 2dz2 -0.000021 0.006991 -0.047002 -0.210212 0.048276 -0.199501 4C 2dxz 0.025836 0.087027 0.074538 -0.006653 -0.215610 0.319138 4C 2dyz -0.001482 -0.054093 -0.029799 -0.359181 -0.070950 -0.019820 4C 2dx2y2 0.058579 0.143242 0.093454 0.099451 -0.062643 -0.015235 4C 2dxy 0.005419 0.008654 0.039044 -0.054842 -0.193919 0.194330 4C 1f0 -0.025852 -0.015605 -0.007977 0.015142 0.060220 -0.011742 4C 1f+1 -0.001102 -0.016301 -0.024896 0.025889 0.041561 0.024909 4C 1f-1 -0.017242 -0.017857 -0.003122 0.077093 -0.017420 0.007763 4C 1f+2 -0.019490 -0.045606 -0.016540 -0.068753 0.000391 -0.015902 4C 1f-2 0.011192 -0.015476 0.012591 0.022431 -0.016470 0.027007 4C 1f+3 0.006432 -0.009870 -0.007345 0.005145 -0.028640 -0.026862 4C 1f-3 -0.004208 0.006083 0.006462 0.023535 0.040542 -0.032101 5C 1s 0.000769 0.000836 0.000624 -0.000061 -0.000269 -0.000590 5C 2s 0.001710 -0.000745 0.000926 -0.001439 0.000606 -0.001030 5C 3s 0.012901 0.247012 -0.016148 0.178813 -0.113717 0.022301 5C 4s -0.072804 -1.114076 0.015897 -0.887661 0.524926 -0.104160 5C 5s 0.084387 0.138595 -0.149475 -0.357480 -0.006805 0.060970 5C 1pz 0.007648 -0.031800 0.016365 0.016467 0.013879 -0.003647 5C 1px 0.009167 -0.015877 -0.010542 -0.012576 0.012092 0.001868 5C 1py 0.002075 0.034119 0.015754 0.014900 -0.023536 0.004204 5C 2pz -0.046064 0.455911 -0.040246 0.033056 -0.327741 0.375785 5C 2px 0.010047 0.206443 -0.018739 -0.007847 0.007269 -0.755960 5C 2py 0.041462 -0.558479 -0.071554 -0.168931 0.361104 -0.300360 5C 3pz 0.047854 -0.023899 0.131060 0.143770 0.010060 -0.132180 5C 3px 0.059402 -0.055332 0.053887 0.044230 0.033683 0.068953 5C 3py -0.110817 0.023316 -0.221854 -0.193731 -0.105934 0.169711 5C 1dz2 -0.006602 -0.004122 0.041579 0.035865 -0.006381 -0.001435 5C 1dxz -0.020615 -0.004656 0.027752 0.029122 0.003246 -0.007859 5C 1dyz 0.007429 0.008875 -0.004686 -0.001361 0.001212 -0.005871 5C 1dx2y2 -0.023018 -0.025984 0.030323 0.009713 0.001948 -0.001552 5C 1dxy -0.000630 -0.003698 0.008933 -0.000545 -0.010637 0.016682 5C 2dz2 -0.027542 0.036679 0.068817 0.163443 0.016107 0.202047 5C 2dxz 0.107668 -0.108186 -0.022435 -0.024657 0.134783 -0.314520 5C 2dyz 0.016745 0.308722 -0.036508 0.089849 -0.140309 -0.188579 5C 2dx2y2 0.028378 0.139179 0.016023 0.000147 0.002607 -0.243078 5C 2dxy 0.017787 0.206312 -0.012799 0.077586 -0.159912 0.453078 5C 1f0 0.003006 -0.030640 -0.015932 -0.004246 0.013854 -0.013752 5C 1f+1 -0.009181 0.020243 -0.017264 0.017318 -0.023439 0.021044 5C 1f-1 -0.009651 -0.035789 0.076504 0.076997 0.044396 -0.028469 5C 1f+2 0.011060 -0.038390 -0.037774 -0.051581 0.012212 -0.007922 5C 1f-2 -0.017653 -0.058942 0.017148 -0.005045 0.019430 0.063799 5C 1f+3 0.023407 0.048784 0.023425 0.048869 -0.027421 0.035475 5C 1f-3 -0.000731 -0.028212 -0.018803 -0.048186 0.000086 -0.016424 6C 1s 0.000761 -0.000830 0.000638 0.000071 0.000266 -0.000634 6C 2s 0.001751 0.000751 0.000908 0.001448 -0.000611 -0.001106 6C 3s 0.006957 -0.247727 -0.010508 -0.179435 0.112689 0.022681 6C 4s -0.044837 1.115783 -0.011914 0.889242 -0.519760 -0.101066 6C 5s 0.087979 -0.142881 -0.153573 0.351986 0.007715 0.060036 6C 1pz -0.008068 -0.032025 -0.016522 0.016239 0.013690 0.003593 6C 1px -0.009769 -0.015713 0.010877 -0.012289 0.012181 -0.001994 6C 1py -0.001403 0.033898 -0.016396 0.014578 -0.023499 -0.004057 6C 2pz 0.053954 0.454992 0.034885 0.035671 -0.324696 -0.375622 6C 2px -0.007273 0.209988 0.020279 -0.011948 0.004572 0.754578 6C 2py -0.052772 -0.556083 0.080596 -0.168701 0.358803 0.299728 6C 3pz -0.045565 -0.023870 -0.133154 0.141646 0.005478 0.132305 6C 3px -0.059516 -0.054598 -0.055220 0.045111 0.031137 -0.067338 6C 3py 0.108315 0.022738 0.225461 -0.190453 -0.099220 -0.170785 6C 1dz2 -0.007058 0.004842 0.042407 -0.035017 0.006695 -0.001551 6C 1dxz -0.021238 0.005191 0.028021 -0.028071 -0.002944 -0.007785 6C 1dyz 0.007334 -0.009097 -0.004552 0.001189 -0.001182 -0.006403 6C 1dx2y2 -0.022961 0.026746 0.030232 -0.008774 -0.001592 -0.001660 6C 1dxy -0.000623 0.003907 0.008895 0.000665 0.010737 0.016507 6C 2dz2 -0.030820 -0.034789 0.073500 -0.162755 -0.016713 0.200540 6C 2dxz 0.111432 0.106326 -0.024016 0.024781 -0.133980 -0.314565 6C 2dyz 0.011262 -0.310160 -0.033083 -0.089541 0.139562 -0.186772 6C 2dx2y2 0.026740 -0.140051 0.016662 0.001377 -0.001723 -0.242335 6C 2dxy 0.013798 -0.205679 -0.007870 -0.080947 0.157388 0.452531 6C 1f0 -0.003664 -0.030455 0.016774 -0.004164 0.014092 0.013138 6C 1f+1 0.009481 0.020297 0.016648 0.017748 -0.023135 -0.021087 6C 1f-1 0.010445 -0.037150 -0.078154 0.075306 0.043733 0.028798 6C 1f+2 -0.012568 -0.037565 0.039168 -0.050555 0.012328 0.007362 6C 1f-2 0.016906 -0.059675 -0.016740 -0.005383 0.019387 -0.063865 6C 1f+3 -0.022095 0.048773 -0.024895 0.048655 -0.027122 -0.035062 6C 1f-3 -0.000483 -0.027766 0.020234 -0.047881 -0.000176 0.016289 7C 1s -0.000447 0.002118 -0.000811 -0.000610 0.002860 0.000364 7C 2s -0.001173 0.005375 -0.002695 0.001431 0.008323 0.000579 7C 3s -0.030451 -0.058752 0.007184 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0.004523 -0.040852 -0.025106 1Cr 1f0 0.000439 -0.000240 -0.005104 -0.010041 -0.014686 -0.002565 1Cr 1f+1 0.009564 0.009123 0.005025 0.005624 -0.000611 -0.003061 1Cr 1f-1 0.008794 0.005494 -0.005863 -0.001239 -0.011683 -0.001618 1Cr 1f+2 -0.013043 0.000750 -0.001333 -0.025376 0.003980 -0.007753 1Cr 1f-2 -0.005442 0.014469 0.009128 -0.013498 -0.007128 0.003970 1Cr 1f+3 0.005812 0.004203 -0.000946 0.010281 0.007152 -0.002640 1Cr 1f-3 0.003680 -0.003158 -0.004626 -0.004967 0.009970 -0.000736 2C 1s -0.001511 -0.007006 -0.031032 0.006975 -0.011802 0.022514 2C 2s -0.003542 -0.012922 -0.055750 0.012107 -0.021565 0.040899 2C 3s 0.017116 -0.013224 -0.027336 0.035012 0.046091 0.010429 2C 4s 0.217310 0.779033 3.074551 -0.869181 0.907655 -2.028707 2C 5s -0.149015 -0.660614 -3.527293 1.081639 -1.752999 4.140134 2C 1pz 0.027357 -0.036586 -0.145555 0.020208 -0.039682 0.225907 2C 1px -0.011090 0.020099 0.057199 -0.012058 0.025181 -0.040803 2C 1py -0.050935 -0.008046 0.001732 -0.000300 0.004901 -0.113320 2C 2pz 0.356662 -0.090343 -0.374971 -0.155714 -0.132358 1.366842 2C 2px -0.328518 0.225058 0.364393 0.021002 -0.119036 -0.312837 2C 2py -0.283668 0.111180 0.333099 -0.158124 -0.096913 -0.810293 2C 3pz -0.007244 -0.019619 -0.146858 0.109543 -0.146330 0.337435 2C 3px -0.045428 0.047568 0.076146 -0.000669 -0.049952 -0.025426 2C 3py 0.013728 0.015562 -0.042160 0.039790 -0.101752 0.273103 2C 1dz2 -0.032443 0.006181 0.013260 -0.010374 -0.001219 -0.009254 2C 1dxz 0.034634 -0.060094 -0.183760 0.022761 -0.061633 0.166190 2C 1dyz -0.045799 -0.012273 -0.044587 -0.003043 -0.033866 0.012943 2C 1dx2y2 -0.088095 0.048126 0.245933 -0.038034 0.079032 -0.499145 2C 1dxy 0.025157 0.010940 0.020835 -0.003042 0.006851 0.068359 2C 2dz2 0.065717 0.006088 0.094707 -0.065266 0.083698 -0.004312 2C 2dxz -0.044277 -0.068462 -0.303667 0.066236 -0.200668 0.333080 2C 2dyz -0.054482 0.016865 -0.000135 -0.057581 -0.076600 -0.082616 2C 2dx2y2 -0.177713 0.089369 0.397330 -0.021558 0.113948 -0.909386 2C 2dxy 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0.025623 3C 2dxy 0.119610 0.099211 -0.075140 -0.098348 -0.046910 0.014822 3C 1f0 0.034575 0.020915 -0.029385 -0.048979 -0.022886 -0.023795 3C 1f+1 0.012970 0.008470 0.007341 0.009752 0.009757 -0.005577 3C 1f-1 -0.021307 -0.006922 0.010418 0.045679 0.010194 0.038743 3C 1f+2 -0.020322 -0.021874 0.033185 0.024365 -0.011679 0.040599 3C 1f-2 -0.036436 -0.007420 0.048220 0.043965 0.011063 0.074991 3C 1f+3 0.007337 -0.005735 -0.017030 -0.006596 0.004495 -0.015086 3C 1f-3 0.020731 -0.016755 0.005352 -0.032421 -0.033566 -0.016301 4C 1s -0.000779 0.000712 0.002873 -0.000681 0.000629 -0.001820 4C 2s -0.001196 0.001395 0.006652 -0.000973 0.002275 -0.006429 4C 3s -0.023189 0.082483 0.193695 -0.038654 -0.060423 -0.080338 4C 4s 0.109436 -0.374291 -0.958265 0.154411 0.292341 0.350531 4C 5s -0.082148 0.430838 1.926671 -0.423930 0.786227 -1.272517 4C 1pz -0.003321 -0.001727 -0.005777 0.017969 -0.001201 -0.035618 4C 1px -0.006423 0.008165 0.011522 0.005879 -0.009984 -0.017225 4C 1py -0.011209 0.001057 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0.078246 0.230034 4C 2dxy -0.291039 0.190637 -0.201734 0.150817 -0.310500 0.018621 4C 1f0 0.003523 0.004457 -0.028274 -0.001637 -0.046980 0.062011 4C 1f+1 -0.016949 0.019750 0.009108 -0.006606 -0.013931 -0.046887 4C 1f-1 0.012210 -0.001536 0.094453 -0.040048 0.023170 0.027377 4C 1f+2 0.026572 -0.052311 -0.033540 -0.003137 0.026858 0.036355 4C 1f-2 -0.035511 0.034630 0.001558 -0.005636 -0.005313 0.044248 4C 1f+3 0.008868 -0.026718 0.057325 -0.035139 0.053073 0.001777 4C 1f-3 0.033246 -0.035625 0.047488 -0.010152 0.030239 -0.023984 5C 1s -0.000028 -0.000873 -0.001071 -0.001040 -0.000424 0.000065 5C 2s -0.000343 -0.001558 -0.001829 -0.002585 -0.002013 0.001988 5C 3s 0.010060 -0.027241 0.017352 0.249265 0.192485 -0.172481 5C 4s -0.034372 0.136119 -0.081062 -1.218478 -0.897610 0.820748 5C 5s 0.160440 -0.036248 -0.630345 -0.784636 -0.325819 -0.336875 5C 1pz -0.004843 0.000810 0.009910 0.018156 0.000680 0.014439 5C 1px -0.008771 -0.015624 0.006238 0.013450 -0.009817 0.008233 5C 1py 0.009221 0.000749 -0.010817 -0.038238 0.001833 -0.032571 5C 2pz 0.273220 0.428121 -0.224055 -0.152448 0.036349 -0.291422 5C 2px -0.315265 -0.918607 0.345373 -0.240073 0.269307 -0.127436 5C 2py -0.267716 -0.319854 0.185368 0.288608 -0.081040 0.411139 5C 3pz 0.073223 -0.263932 -0.421244 0.251675 0.052886 -0.259353 5C 3px 0.153859 0.147832 -0.414695 0.102572 0.088625 -0.150749 5C 3py -0.126154 0.299412 0.654149 -0.344093 -0.021145 0.332785 5C 1dz2 0.014759 0.001079 -0.017964 -0.000905 -0.007925 -0.023694 5C 1dxz -0.003328 -0.024115 0.001702 0.009283 0.017108 0.001713 5C 1dyz 0.004519 -0.019202 -0.030366 -0.003371 0.010400 -0.017155 5C 1dx2y2 0.010743 -0.006070 -0.000070 -0.050916 -0.001097 -0.009557 5C 1dxy 0.003392 0.015239 -0.023515 -0.011783 -0.027020 -0.010799 5C 2dz2 0.098895 0.240987 -0.037470 0.084301 0.029800 -0.009355 5C 2dxz -0.229950 -0.371906 0.199814 0.107286 -0.034652 0.128601 5C 2dyz -0.098290 -0.269085 0.137471 0.078638 0.145054 -0.179156 5C 2dx2y2 -0.102009 -0.308288 0.058567 -0.211902 -0.067482 -0.142290 5C 2dxy 0.279667 0.558631 -0.225161 -0.011909 0.096412 -0.140907 5C 1f0 -0.036717 -0.038013 0.053911 0.073940 0.030889 0.063738 5C 1f+1 0.018485 0.029159 -0.002879 0.064762 0.033621 0.014889 5C 1f-1 0.000805 -0.015960 0.030638 -0.011451 0.000544 0.009917 5C 1f+2 -0.015050 0.026316 0.028498 0.039322 0.005247 0.053099 5C 1f-2 0.021953 0.077440 -0.011116 -0.017510 -0.054051 0.028050 5C 1f+3 -0.002218 0.036308 -0.023419 0.033052 0.026620 -0.028058 5C 1f-3 -0.013844 0.004683 -0.021540 -0.067820 -0.015423 -0.001009 6C 1s -0.000065 0.000063 -0.001379 0.001072 0.000366 0.000069 6C 2s -0.000393 0.000131 -0.002427 0.002642 0.001912 0.001983 6C 3s 0.008880 0.035551 -0.002279 -0.249223 -0.191324 -0.172246 6C 4s -0.025236 -0.177681 0.018260 1.218681 0.891876 0.819287 6C 5s 0.163038 -0.363941 -0.509532 0.801426 0.306126 -0.337843 6C 1pz 0.004818 -0.005269 -0.007877 0.018617 0.000286 -0.014457 6C 1px 0.008654 -0.015499 0.005504 0.013134 -0.010079 -0.007836 6C 1py -0.008761 0.006654 0.007159 -0.038649 0.002274 0.032415 6C 2pz -0.275944 0.469961 -0.097377 -0.156676 0.040552 0.289228 6C 2px 0.328547 -0.937156 0.290946 -0.240211 0.268815 0.131144 6C 2py 0.267290 -0.359138 0.063973 0.293316 -0.085453 -0.408852 6C 3pz -0.071344 0.057348 0.496528 0.242665 0.067171 0.260004 6C 3px -0.156305 0.373255 0.232088 0.095390 0.099419 0.150221 6C 3py 0.125173 -0.175373 -0.703784 -0.330506 -0.042954 -0.333386 6C 1dz2 0.014345 -0.011617 -0.013657 0.001182 0.007339 -0.023615 6C 1dxz -0.003837 0.020179 -0.013608 -0.009081 -0.017268 0.001718 6C 1dyz 0.004120 -0.003210 -0.035582 0.004368 -0.011410 -0.017320 6C 1dx2y2 0.010154 0.004902 -0.003193 0.051265 0.001069 -0.009700 6C 1dxy 0.003430 -0.026508 -0.009208 0.011765 0.026419 -0.010382 6C 2dz2 0.101586 -0.210645 0.120136 -0.085068 -0.028354 -0.008356 6C 2dxz -0.233232 0.412856 -0.078597 -0.110432 0.037668 0.127208 6C 2dyz -0.102452 0.298546 -0.056659 -0.079217 -0.143684 -0.179623 6C 2dx2y2 -0.105325 0.277276 -0.143779 0.213341 0.065543 -0.143134 6C 2dxy 0.285407 -0.573815 0.175433 0.014491 -0.098223 -0.138585 6C 1f0 0.036910 -0.062396 -0.018097 0.075176 0.029708 -0.063782 6C 1f+1 -0.018790 0.024153 -0.015455 0.064516 0.033332 -0.014533 6C 1f-1 -0.000361 -0.031739 -0.014219 -0.010499 -0.000056 -0.009985 6C 1f+2 0.014162 0.003849 -0.038323 0.040578 0.004164 -0.053056 6C 1f-2 -0.023326 0.069182 -0.038006 -0.017798 -0.054669 -0.027807 6C 1f+3 0.002235 0.042006 -0.004403 0.032948 0.026904 0.027473 6C 1f-3 0.013830 0.017344 0.012731 -0.067600 -0.014742 0.000593 7C 1s -0.000851 0.001183 0.002739 0.000608 -0.000515 -0.001798 7C 2s -0.001329 0.002978 0.006196 0.000813 -0.002022 -0.006368 7C 3s -0.024653 0.052696 0.201665 0.033555 0.069901 -0.078342 7C 4s 0.120942 -0.285072 -0.975698 -0.127841 -0.341623 0.341047 7C 5s -0.098481 0.864659 1.811147 0.384208 -0.721509 -1.263195 7C 1pz 0.002702 0.002136 0.006053 0.017879 -0.001089 0.035376 7C 1px 0.006397 -0.000857 -0.014038 0.006179 -0.010431 0.017125 7C 1py 0.010782 0.003323 0.002690 0.020136 -0.007477 0.037344 7C 2pz -0.330489 -0.417076 -0.271929 -0.421170 0.308031 -0.242145 7C 2px 0.624723 0.863815 -0.074327 0.233643 -0.617924 0.083135 7C 2py 0.050190 0.086382 -0.227592 -0.155896 -0.040315 -0.064064 7C 3pz 0.117020 0.073989 -0.084186 0.236984 -0.467298 -1.289418 7C 3px -0.093384 -0.126130 -0.049070 -0.061423 0.183855 -0.131403 7C 3py 0.030051 -0.058782 -0.154730 0.132219 -0.143924 -0.747605 7C 1dz2 -0.002359 0.018250 -0.004174 0.009056 -0.000781 -0.046908 7C 1dxz -0.007419 -0.036316 0.004396 -0.001875 0.012138 0.001363 7C 1dyz 0.010212 -0.033594 -0.068844 -0.010976 0.008526 0.032002 7C 1dx2y2 -0.000605 0.006707 0.004787 0.014878 -0.007744 -0.032264 7C 1dxy 0.001035 -0.035696 -0.024700 -0.003266 0.000162 -0.007891 7C 2dz2 0.214374 0.211774 -0.057127 -0.003019 -0.281055 -0.088866 7C 2dxz -0.456798 -0.396688 -0.014519 -0.266293 0.488196 -0.163530 7C 2dyz -0.030439 -0.063157 -0.147324 -0.106173 0.026240 0.019354 7C 2dx2y2 0.063830 0.017143 0.003330 0.044271 -0.080110 0.228226 7C 2dxy -0.286443 -0.280721 -0.047748 -0.148045 0.305855 0.018356 7C 1f0 -0.003569 0.021768 0.020866 -0.001974 -0.046535 -0.062122 7C 1f+1 0.016992 0.011101 -0.019065 -0.006042 -0.015188 0.046471 7C 1f-1 -0.010343 -0.059861 -0.074812 -0.038160 0.020084 -0.027214 7C 1f+2 -0.026698 -0.021407 0.058178 -0.004491 0.029201 -0.035752 7C 1f-2 0.035653 0.027365 -0.022063 -0.005072 -0.006321 -0.044135 7C 1f+3 -0.007622 -0.057194 -0.030159 -0.034221 0.051529 -0.001999 7C 1f-3 -0.032336 -0.057890 -0.016010 -0.009372 0.028898 0.023532 8C 1s -0.002683 0.004554 0.004438 -0.009033 -0.002034 0.007236 8C 2s -0.004560 0.007743 0.008380 -0.016648 -0.004425 0.012218 8C 3s -0.031554 -0.006517 -0.052246 0.150833 0.120130 0.049104 8C 4s 0.424212 -0.337198 -0.216464 0.174799 -0.390242 -1.063692 8C 5s -0.141188 0.189747 -0.352577 -1.269611 -0.336426 0.216163 8C 1pz 0.020798 -0.017609 -0.008526 0.013694 0.000241 -0.032022 8C 1px 0.010866 0.012625 0.022012 -0.037074 -0.008622 0.021201 8C 1py 0.003336 0.000789 -0.002915 0.029068 0.018915 0.008116 8C 2pz -0.026265 0.082017 -0.118670 0.194942 0.282645 0.212346 8C 2px 0.184929 -0.240677 0.112406 0.055196 0.049945 0.226862 8C 2py 0.267166 -0.123098 0.031314 -0.035132 -0.281181 -0.380652 8C 3pz -0.064692 0.075442 0.105152 0.118093 0.026941 0.042574 8C 3px 0.025556 -0.089536 0.056492 0.097121 0.030600 0.021856 8C 3py 0.029185 -0.038252 -0.080217 -0.149258 -0.057581 -0.062801 8C 1dz2 -0.007024 0.009614 0.010307 -0.003608 -0.001736 0.006003 8C 1dxz 0.047627 -0.013596 0.002680 0.025910 0.004225 -0.017279 8C 1dyz 0.000934 0.017032 0.042177 -0.053132 -0.002541 0.059265 8C 1dx2y2 0.018392 -0.006110 -0.003196 0.025521 0.021055 -0.012868 8C 1dxy 0.021233 -0.015905 -0.021501 0.059549 0.030307 -0.029228 8C 2dz2 0.032621 -0.083945 0.026805 0.014341 -0.012395 -0.008836 8C 2dxz 0.071604 0.032022 -0.032874 0.082580 0.028764 -0.101041 8C 2dyz -0.059970 0.048238 -0.035308 0.053311 0.121097 0.126687 8C 2dx2y2 -0.067421 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3C 1f+2 0.000118 -0.030058 0.016042 -0.000559 0.003099 -0.032076 3C 1f-2 0.017799 -0.072094 0.017973 -0.011469 -0.061528 -0.056539 3C 1f+3 0.018013 0.004243 -0.001161 -0.044127 -0.028418 0.002138 3C 1f-3 0.030393 -0.017082 0.003331 -0.040180 -0.041736 -0.010181 4C 1s 0.002504 -0.001011 0.000537 0.001428 0.000263 -0.003823 4C 2s 0.006251 -0.002613 -0.002056 0.006407 0.000230 -0.011400 4C 3s 0.237437 0.101972 -0.222564 0.332606 0.028596 0.012894 4C 4s -1.104936 -0.416423 1.045738 -1.560980 -0.091229 -0.014700 4C 5s 0.688878 0.599232 -1.601094 1.849120 0.409275 -0.977000 4C 1pz 0.048912 -0.033698 0.007243 0.007027 -0.011949 -0.043110 4C 1px 0.010589 -0.014190 -0.030414 0.035067 0.000071 -0.018535 4C 1py 0.050936 -0.026771 0.001279 0.017417 -0.006857 -0.040269 4C 2pz -0.447950 0.599084 -0.545614 0.503784 0.177147 0.464515 4C 2px 0.022842 0.077096 0.214532 -0.437442 0.134158 0.110636 4C 2py -0.226679 0.363258 -0.247085 0.133937 0.160673 0.304681 4C 3pz -0.555299 -0.466666 0.722822 -0.974175 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1f+2 -0.064997 0.010333 -0.002179 -0.013810 -0.010509 0.005551 4C 1f-2 -0.061208 0.052360 -0.044458 0.029679 -0.000978 0.023468 4C 1f+3 -0.008533 0.041239 -0.030682 0.059865 -0.009772 -0.005837 4C 1f-3 0.049422 -0.000223 -0.062154 0.115954 0.000188 -0.071397 5C 1s 0.000133 -0.000383 0.000256 -0.000168 0.000372 -0.003050 5C 2s -0.000261 -0.001779 0.001205 -0.000420 0.001770 -0.006279 5C 3s 0.061290 0.027687 -0.049582 0.038403 -0.088468 0.070341 5C 4s -0.313874 -0.089086 0.270802 -0.167468 0.444726 -0.221925 5C 5s -0.050524 0.501224 -0.025582 -0.028826 0.083343 0.373644 5C 1pz -0.003483 -0.024582 0.009204 0.006319 0.005737 -0.009747 5C 1px -0.004377 -0.007399 0.002134 -0.005205 0.002234 -0.006693 5C 1py 0.008959 0.029774 -0.013624 0.003132 -0.006494 0.019366 5C 2pz 0.039609 0.355694 -0.201603 -0.032709 -0.072260 0.248535 5C 2px -0.002732 0.195333 0.065497 0.146248 0.166727 0.165948 5C 2py -0.074214 -0.447075 0.231324 -0.006003 0.056600 -0.337231 5C 3pz -0.062797 -0.123325 -0.028813 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0.015859 0.010512 6C 1f+2 -0.014487 0.037093 -0.009137 0.018095 0.007658 0.019581 6C 1f-2 -0.001658 0.012045 -0.002657 -0.025505 0.000750 0.008452 6C 1f+3 0.031198 0.010065 0.017368 -0.019553 -0.047064 0.018047 6C 1f-3 -0.005543 -0.023380 0.015965 -0.005582 -0.011092 -0.030491 7C 1s -0.002491 -0.001004 0.000504 -0.001422 -0.000866 -0.003767 7C 2s -0.006223 -0.002655 -0.002190 -0.006299 -0.002170 -0.011311 7C 3s -0.237033 0.098335 -0.228083 -0.329670 -0.034078 0.013826 7C 4s 1.102029 -0.398560 1.073992 1.547047 0.127797 -0.011803 7C 5s -0.687936 0.592530 -1.623088 -1.824625 -0.591946 -0.919180 7C 1pz 0.048956 0.034448 -0.006718 0.006405 -0.004079 0.044418 7C 1px 0.010501 0.014410 0.030981 0.034068 0.004921 0.018331 7C 1py 0.051043 0.027312 -0.000810 0.016710 0.000603 0.040819 7C 2pz -0.448510 -0.598219 0.551139 0.505472 0.100549 -0.479945 7C 2px 0.024050 -0.093656 -0.232071 -0.432172 0.101688 -0.135299 7C 2py -0.226679 -0.369312 0.243846 0.136670 0.105772 -0.324324 7C 3pz -0.560487 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0.137841 0.102416 0.006688 -0.016594 9C 1f+2 -0.236095 0.143106 -0.549860 -0.690711 -0.127914 -0.331426 9C 1f-2 -0.006008 -0.009550 0.028928 0.029952 0.022811 -0.001212 9C 1f+3 0.103339 0.082975 -0.262073 -0.241382 -0.024273 -0.093921 9C 1f-3 0.054593 0.092810 -0.303448 -0.302656 -0.055132 -0.109718 10H 1s -0.690139 -0.146045 0.682354 -1.017416 -0.092975 0.583728 10H 2s -1.595721 -0.183739 1.203464 -1.901627 -0.193509 1.238598 10H 3s 0.624640 0.226568 -0.854695 1.105827 0.169234 -0.592693 10H 1pz -0.366316 -0.053844 0.250472 -0.421563 -0.049528 0.263351 10H 1px 0.227411 0.072537 -0.331451 0.442805 0.036857 -0.242235 10H 1py 0.148905 -0.055692 0.115190 -0.072750 -0.006995 -0.005096 11H 1s -0.620433 0.058262 0.000737 -0.237734 -0.045080 0.220377 11H 2s -1.154370 0.279188 -0.451923 0.062132 -0.014788 0.241342 11H 3s 0.657817 0.238488 -0.836415 1.188802 0.106270 -0.666461 11H 1pz -0.284548 0.041927 -0.011681 -0.081976 -0.012471 0.091758 11H 1px -0.281220 0.042010 -0.041887 -0.060084 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0.011412 4C 1dyz -0.010131 0.005443 -0.018527 0.018240 -0.001683 -0.002419 4C 1dx2y2 -0.066198 -0.008186 -0.089373 0.062229 0.011079 0.007117 4C 1dxy 0.034348 -0.002443 0.075710 -0.059231 0.004099 -0.001243 4C 2dz2 -0.060712 -0.090264 -0.018138 -0.026373 0.024811 -0.019423 4C 2dxz -0.083373 0.134176 -0.104302 0.135681 0.060556 -0.036115 4C 2dyz -0.096919 -0.030908 -0.035154 0.020165 0.115984 -0.018444 4C 2dx2y2 0.103068 -0.011665 0.079163 -0.042996 0.000610 -0.000323 4C 2dxy -0.142583 0.071975 -0.097679 0.083637 0.089887 -0.023347 4C 1f0 -0.012472 0.005105 -0.060328 0.064162 -0.009418 0.004769 4C 1f+1 0.039823 0.013666 0.060392 -0.050419 0.000937 0.006309 4C 1f-1 0.047592 -0.009429 0.061480 -0.052640 -0.006782 -0.002180 4C 1f+2 0.034800 -0.014161 0.060390 -0.049514 0.011180 -0.000148 4C 1f-2 -0.001875 0.006226 -0.031117 0.026950 -0.000510 0.014359 4C 1f+3 -0.063684 -0.009366 -0.112171 0.080267 -0.009844 0.014665 4C 1f-3 0.012160 -0.002289 -0.012379 0.010439 -0.017599 0.001502 5C 1s 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0.024633 0.025368 0.063074 0.041986 3C 2dx2y2 0.112253 0.119947 0.119180 -0.098577 0.062397 -0.078937 3C 2dxy 0.158064 0.175018 0.151871 -0.141771 0.062431 -0.074254 3C 1f0 0.112505 0.123365 0.085041 -0.094647 0.019458 -0.046748 3C 1f+1 0.014113 0.016309 0.006410 -0.012510 -0.003355 0.002272 3C 1f-1 -0.075852 -0.085367 -0.048794 0.066314 0.009991 -0.000937 3C 1f+2 -0.018937 -0.021124 -0.004539 0.009637 0.005815 0.023469 3C 1f-2 -0.073218 -0.072623 -0.038256 0.050958 -0.009588 0.057594 3C 1f+3 0.020910 0.021182 0.012515 -0.016273 -0.001150 -0.007498 3C 1f-3 0.044527 0.048063 0.035911 -0.042047 0.003429 0.007118 4C 1s 0.000299 0.001115 0.001147 -0.000337 -0.002192 0.000407 4C 2s 0.000964 0.002846 0.002440 -0.000533 -0.004029 0.000907 4C 3s -0.014875 -0.070982 -0.082345 0.034164 0.054842 -0.005723 4C 4s 0.030505 0.224513 0.307145 -0.149790 -0.106672 -0.015853 4C 5s 0.143989 0.350498 -0.082395 0.208070 0.062978 0.074895 4C 1pz 0.002243 0.000444 0.003048 -0.002384 -0.012292 0.006145 4C 1px 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0.013346 -0.099533 -0.000210 5C 2dx2y2 0.029392 -0.005921 -0.046935 0.003275 -0.083061 0.040872 5C 2dxy -0.003108 0.012544 -0.073560 0.016176 -0.084951 -0.035756 5C 1f0 -0.057271 -0.065041 -0.023879 0.049338 0.011300 0.014491 5C 1f+1 -0.092254 -0.101502 -0.070846 0.081920 0.009555 -0.008581 5C 1f-1 0.167536 0.193497 0.128343 -0.153213 0.004264 -0.000704 5C 1f+2 -0.058206 -0.067132 -0.022037 0.052042 0.018890 -0.011925 5C 1f-2 0.067120 0.067085 0.074944 -0.059522 0.041932 -0.056332 5C 1f+3 0.056130 0.065930 0.022767 -0.044651 -0.002756 -0.015627 5C 1f-3 -0.069419 -0.079759 -0.043671 0.060297 -0.006291 0.000875 6C 1s -0.000419 0.000705 -0.001427 0.000394 0.002860 -0.001031 6C 2s -0.000311 0.000861 -0.003820 -0.000057 0.005806 -0.001924 6C 3s 0.030637 -0.044366 0.094649 0.012661 -0.088448 0.062801 6C 4s -0.107123 0.132721 -0.320575 -0.083423 0.304527 -0.216794 6C 5s 0.204902 -0.031615 -0.308384 -0.142451 0.215704 0.260413 6C 1pz 0.006691 -0.005447 -0.001134 0.000636 -0.005109 0.002709 6C 1px -0.007898 0.009013 0.007671 0.007659 -0.008408 0.002266 6C 1py 0.011350 -0.013347 -0.007885 -0.007248 0.006912 -0.002024 6C 2pz 0.113612 -0.125752 -0.213084 -0.155901 0.115750 -0.152673 6C 2px 0.015184 -0.048788 -0.093199 -0.033814 0.264770 0.120034 6C 2py 0.115995 -0.134168 0.092239 -0.070650 -0.167265 0.166146 6C 3pz -0.145143 0.082342 -0.175417 0.021879 0.270941 0.113866 6C 3px -0.057771 -0.013773 -0.148459 -0.022382 0.069378 0.035095 6C 3py 0.031858 0.008825 0.281098 0.125490 -0.353018 -0.125553 6C 1dz2 -0.069105 0.073592 0.044289 0.063070 0.014641 0.007841 6C 1dxz -0.013945 0.013142 0.010995 0.014144 0.006219 -0.001544 6C 1dyz 0.016689 -0.012559 -0.011198 -0.011141 -0.000860 -0.016003 6C 1dx2y2 -0.052312 0.056523 0.022561 0.036558 -0.026598 -0.020945 6C 1dxy -0.000885 0.003276 -0.003543 0.001225 0.006764 0.009341 6C 2dz2 0.046620 -0.045030 -0.017951 -0.023690 0.028146 0.022516 6C 2dxz 0.001229 0.018496 -0.050311 -0.003360 0.053898 -0.063570 6C 2dyz 0.015294 -0.028988 0.079916 0.015875 -0.082981 0.055043 6C 2dx2y2 0.029281 0.004761 0.047539 0.004665 -0.092693 0.010694 6C 2dxy -0.004280 -0.012509 0.072657 0.018456 -0.050730 0.077931 6C 1f0 0.056384 -0.066380 -0.021827 -0.049622 -0.001315 0.018353 6C 1f+1 0.091173 -0.103409 -0.067777 -0.083406 -0.011878 -0.001473 6C 1f-1 -0.165346 0.196921 0.122565 0.155931 -0.005346 0.001028 6C 1f+2 0.057284 -0.068555 -0.019885 -0.052336 -0.022196 0.000645 6C 1f-2 -0.066714 0.068464 0.072225 0.060923 -0.065880 -0.023121 6C 1f+3 -0.055203 0.067151 0.020893 0.044857 -0.006536 -0.014736 6C 1f-3 0.068455 -0.081310 -0.041129 -0.061132 0.005874 -0.002755 7C 1s 0.000298 -0.001135 -0.001132 -0.000351 -0.002038 0.000884 7C 2s 0.000949 -0.002888 -0.002413 -0.000567 -0.003829 0.001492 7C 3s -0.014259 0.071460 0.081538 0.036211 0.047762 -0.026516 7C 4s 0.028377 -0.225063 -0.304221 -0.158422 -0.075935 0.076315 7C 5s 0.137342 -0.351646 0.077720 0.211896 0.010810 -0.099384 7C 1pz -0.002267 0.000604 0.002979 0.002501 0.013486 -0.001738 7C 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0.000243 -0.000625 0.005868 -0.050826 35O 1f-2 0.135635 -0.104751 0.166656 0.144742 -0.012792 0.038532 35O 1f+3 -0.105923 0.088821 -0.125679 -0.116941 0.001553 -0.026711 35O 1f-3 0.199317 -0.140313 0.269156 0.231216 -0.017938 0.003722 636 637 638 639 640 641 5.60192 5.61259 5.62567 5.64975 5.65849 5.66046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000371 -0.000354 -0.001312 0.000569 0.000372 -0.000049 0Cr 2s 0.001520 -0.001683 -0.016751 0.001233 0.004137 -0.005274 0Cr 3s 0.008098 -0.008125 -0.047929 0.010499 0.012513 -0.010091 0Cr 4s -0.020044 0.023703 0.246217 -0.019624 -0.062550 0.058627 0Cr 5s 0.042496 -0.056409 -1.754128 0.030286 0.449405 -0.150066 0Cr 6s -0.019726 -0.001604 0.035810 0.012007 0.017799 0.040953 0Cr 1pz 0.009527 -0.018060 -0.001413 -0.005382 -0.007545 0.005109 0Cr 1px 0.007290 -0.003944 -0.001865 -0.000234 -0.003407 -0.005394 0Cr 1py -0.016086 -0.011127 0.000140 -0.006770 0.003282 -0.001360 0Cr 2pz 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0.003886 0.021419 0.033695 0.019847 1Cr 2px 0.032100 -0.017624 0.008073 0.001188 0.011646 -0.028470 1Cr 2py -0.068401 -0.048023 -0.000533 0.027136 -0.013711 0.001305 1Cr 3pz -0.082336 0.154765 0.000727 -0.040334 -0.065765 -0.043443 1Cr 3px -0.068459 0.039070 -0.035424 -0.002698 -0.024633 0.077400 1Cr 3py 0.117876 0.088583 -0.005485 -0.047140 0.024578 0.001968 1Cr 1dz2 0.001808 0.001287 -0.019156 -0.013900 0.025071 0.022342 1Cr 1dxz -0.000493 0.001869 -0.033617 -0.006304 -0.005178 0.016441 1Cr 1dyz 0.002335 0.002887 0.003532 -0.045550 0.023660 0.023331 1Cr 1dx2y2 0.003622 -0.003587 0.046681 -0.002383 -0.014930 -0.026469 1Cr 1dxy 0.003692 -0.000221 0.024691 -0.026568 0.008085 -0.006431 1Cr 2dz2 -0.002900 -0.003673 0.056467 0.035943 -0.064874 -0.064026 1Cr 2dxz -0.000056 -0.004272 0.089510 0.016618 0.013416 -0.051950 1Cr 2dyz -0.005626 -0.004209 -0.003844 0.117133 -0.064325 -0.058476 1Cr 2dx2y2 -0.007182 0.007782 -0.119160 0.004942 0.038602 0.079156 1Cr 2dxy -0.009387 0.001120 -0.063453 0.067373 -0.020325 0.022572 1Cr 3dz2 0.004565 -0.007522 -0.189448 -0.000027 0.053456 0.041735 1Cr 3dxz 0.012149 -0.002956 -0.198248 -0.042372 -0.020416 0.060441 1Cr 3dyz 0.008504 -0.020775 -0.138984 -0.005164 0.061387 -0.022537 1Cr 3dx2y2 -0.024364 0.008068 0.240412 0.031999 -0.034901 -0.086221 1Cr 3dxy 0.034090 0.008495 0.093173 -0.025835 0.012182 -0.050816 1Cr 4pz -0.078465 0.145099 -0.250277 -0.036938 -0.010157 -0.089636 1Cr 4px -0.036519 -0.006502 0.762375 0.028447 -0.072434 -0.007779 1Cr 4py 0.348284 0.160726 0.170189 -0.076067 0.029002 -0.007935 1Cr 4dz2 -0.008113 0.008048 0.087851 0.004940 0.017231 -0.001640 1Cr 4dxz 0.000115 -0.003559 0.088116 -0.021671 -0.040520 -0.012864 1Cr 4dyz 0.004254 -0.007740 0.019789 -0.025705 -0.000783 0.032171 1Cr 4dx2y2 0.015599 -0.025344 -0.177072 -0.010023 0.012182 0.044983 1Cr 4dxy -0.001130 -0.019765 -0.082289 -0.039936 0.023073 0.031334 1Cr 1f0 0.028944 0.008566 0.010185 -0.008137 0.007364 -0.005415 1Cr 1f+1 -0.006397 0.016092 -0.004776 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0.043762 -0.061947 -0.006367 -0.365284 -0.289267 0.321751 2C 3pz 0.028749 0.022125 0.068009 0.178287 0.090784 -0.232440 2C 3px 0.002130 -0.068749 -0.031809 0.026974 -0.004819 -0.036570 2C 3py 0.028673 -0.005132 -0.002953 0.113801 0.081793 -0.165903 2C 1dz2 -0.002796 -0.056261 0.018655 -0.054810 -0.065411 0.084790 2C 1dxz 0.004078 0.062932 -0.025458 -0.023003 0.013507 -0.006669 2C 1dyz -0.002567 -0.026399 0.006528 -0.085905 -0.070733 0.104026 2C 1dx2y2 -0.008014 -0.046720 0.021267 -0.024564 -0.050392 0.052349 2C 1dxy 0.005354 0.050018 -0.027199 -0.026779 0.017616 0.002672 2C 2dz2 0.012819 -0.143042 0.058979 -0.044169 -0.113779 0.087027 2C 2dxz 0.026655 0.235741 -0.131685 -0.052638 0.100083 -0.082049 2C 2dyz 0.021946 -0.042705 0.001911 -0.138912 -0.113700 0.120069 2C 2dx2y2 -0.030382 -0.077919 0.039494 -0.082439 -0.112882 0.149195 2C 2dxy 0.020253 0.141991 -0.082371 -0.084037 0.055892 -0.001234 2C 1f0 -0.010432 -0.116213 0.051553 -0.021992 -0.089710 0.081863 2C 1f+1 0.005694 0.109774 -0.071072 -0.112987 -0.003780 0.068640 2C 1f-1 0.004137 -0.015327 -0.001615 -0.036541 -0.025288 0.034445 2C 1f+2 -0.011023 -0.066932 0.058612 0.086781 0.009358 -0.055396 2C 1f-2 0.013895 0.168468 -0.095628 -0.076010 0.047993 -0.003901 2C 1f+3 0.001452 0.036902 -0.018627 -0.017005 0.001273 0.000470 2C 1f-3 -0.011133 -0.095872 0.055301 -0.006556 -0.061676 0.060042 3C 1s -0.001289 -0.001015 0.002489 -0.005571 0.018368 -0.013401 3C 2s -0.003615 -0.001924 0.003892 -0.010140 0.034424 -0.025584 3C 3s 0.038436 0.021813 0.011148 0.011691 -0.081745 0.134332 3C 4s 0.240793 -0.038885 -0.120934 0.448842 -1.511417 0.711726 3C 5s -0.888072 -0.130080 -0.238174 -0.304042 1.973499 -1.430489 3C 1pz -0.050186 0.002458 -0.026269 0.007359 0.027039 -0.025446 3C 1px 0.089332 0.000589 0.057266 -0.004188 -0.077074 0.071648 3C 1py 0.047009 -0.004994 0.030570 -0.013230 0.005014 0.000311 3C 2pz -0.032488 -0.054898 0.024398 -0.001103 0.057286 -0.246316 3C 2px -0.053064 0.005438 -0.087178 0.216716 -0.470596 0.223608 3C 2py 0.042903 0.034264 0.027871 -0.052110 0.196956 0.137180 3C 3pz -0.077321 -0.013095 -0.021507 -0.013425 0.133328 -0.080824 3C 3px 0.051893 -0.027813 0.003397 -0.054480 0.117130 -0.110199 3C 3py 0.078372 0.035114 0.026989 0.012843 -0.185920 0.106464 3C 1dz2 0.013069 -0.002796 0.014536 -0.012536 0.016431 -0.010905 3C 1dxz -0.094754 0.003994 -0.064264 0.020510 0.010323 -0.030366 3C 1dyz -0.065857 -0.002580 -0.031050 -0.020861 0.136835 -0.100497 3C 1dx2y2 -0.006878 0.001989 -0.013831 0.004683 -0.008921 0.011107 3C 1dxy 0.101148 -0.000175 0.057216 -0.022513 -0.049823 0.059385 3C 2dz2 0.066910 -0.005953 0.062959 -0.043087 0.033530 -0.011641 3C 2dxz -0.210817 0.003806 -0.161587 0.050919 0.028075 -0.096299 3C 2dyz -0.208149 0.013470 -0.141368 -0.004362 0.241599 -0.125694 3C 2dx2y2 -0.063719 0.015780 -0.072149 0.041510 -0.047781 0.067026 3C 2dxy 0.247023 0.009630 0.166181 -0.071834 -0.099153 0.162709 3C 1f0 0.063245 0.004620 0.029869 -0.006402 -0.072230 0.072942 3C 1f+1 0.028006 0.000972 0.014737 0.008848 -0.057402 0.050037 3C 1f-1 -0.078086 0.006902 -0.062086 0.033431 0.005389 -0.002986 3C 1f+2 -0.120705 0.005677 -0.081072 0.021517 0.064351 -0.050353 3C 1f-2 0.083970 -0.012837 0.103878 -0.087254 0.170337 -0.112637 3C 1f+3 -0.032210 0.008789 -0.039172 0.036404 -0.085052 0.061785 3C 1f-3 -0.156778 0.006464 -0.113923 0.029731 0.052364 -0.061359 4C 1s -0.000508 -0.001036 0.001655 0.007624 0.004042 -0.007489 4C 2s -0.001242 -0.001797 0.003338 0.016912 0.009211 -0.016629 4C 3s 0.044722 0.043066 -0.102276 -0.368615 -0.187985 0.261590 4C 4s -0.177970 -0.134089 0.398444 1.337592 0.683463 -0.804393 4C 5s 0.036623 0.129091 -0.207313 -0.481980 -0.208380 0.484825 4C 1pz -0.005414 -0.018570 0.016667 0.002295 -0.006944 0.006236 4C 1px 0.000583 0.044034 -0.038493 0.002595 0.004284 -0.002174 4C 1py -0.004076 0.004495 -0.005348 -0.002438 0.001069 0.005929 4C 2pz 0.110543 0.165291 -0.237209 -0.376222 -0.152729 0.299762 4C 2px 0.019284 -0.024498 0.220360 -0.264986 -0.047025 0.133541 4C 2py 0.073331 0.075634 -0.048930 -0.334749 -0.144471 0.254186 4C 3pz 0.152966 0.095284 -0.002950 0.523665 0.354338 -0.768310 4C 3px -0.002723 -0.233729 0.350431 0.171681 -0.083428 -0.069243 4C 3py 0.077281 -0.028709 0.135530 0.370090 0.141815 -0.479713 4C 1dz2 0.002829 0.002814 0.003626 0.018544 0.012701 -0.022797 4C 1dxz -0.000899 -0.021475 0.016844 0.047292 0.003236 -0.036267 4C 1dyz 0.002663 -0.007590 0.004616 -0.005869 -0.005108 0.018988 4C 1dx2y2 -0.003585 0.005833 -0.005968 -0.049861 -0.033117 0.059057 4C 1dxy -0.004125 -0.008101 0.002395 -0.017783 -0.022220 0.034961 4C 2dz2 -0.062086 -0.323114 0.141464 0.236706 -0.062747 -0.014935 4C 2dxz 0.013680 0.448524 -0.154298 -0.242911 0.185903 -0.036361 4C 2dyz -0.056230 -0.019775 0.052774 0.136356 0.051905 -0.061183 4C 2dx2y2 0.024097 0.069207 -0.035520 -0.009221 0.050853 -0.008632 4C 2dxy 0.031191 0.361837 -0.110627 -0.146128 0.164704 -0.042726 4C 1f0 0.010715 0.103268 -0.061015 -0.092385 0.010716 0.049113 4C 1f+1 -0.009016 -0.077575 0.027914 -0.069640 -0.080225 0.107212 4C 1f-1 0.012043 0.144601 -0.114095 -0.288565 -0.089932 0.239912 4C 1f+2 0.004550 0.079376 -0.029675 0.140823 0.135081 -0.182215 4C 1f-2 -0.007846 -0.180854 0.094935 0.002906 -0.100414 0.084811 4C 1f+3 0.008942 0.045750 -0.039902 -0.040305 -0.000327 0.023277 4C 1f-3 0.011396 0.145201 -0.101921 -0.100457 0.017057 0.035165 5C 1s 0.001511 -0.000042 0.001859 -0.002688 0.007226 -0.001422 5C 2s 0.003059 0.000067 0.003698 -0.005829 0.015505 -0.003167 5C 3s 0.026547 -0.021859 -0.032444 0.112265 -0.372367 0.066661 5C 4s -0.203288 0.107439 0.046627 -0.377160 1.371446 -0.215010 5C 5s 0.269857 -0.004597 0.093498 0.134939 -0.754861 0.813922 5C 1pz 0.013477 -0.001676 0.012675 -0.002766 -0.005780 0.001500 5C 1px -0.035061 0.004680 -0.039036 -0.004039 0.003092 0.010191 5C 1py -0.007681 -0.000817 -0.006706 -0.004653 0.002271 -0.001400 5C 2pz -0.041051 -0.003725 -0.057117 0.066333 -0.241355 0.068304 5C 2px -0.055440 -0.005574 -0.012534 0.262429 -0.295220 0.052228 5C 2py 0.060935 0.012348 0.087320 -0.109206 0.394935 -0.131962 5C 3pz -0.266487 -0.096054 -0.186294 -0.030467 0.533157 -0.281497 5C 3px 0.117428 -0.057006 0.384015 -0.125378 0.262612 -0.107514 5C 3py 0.295067 0.109977 0.142502 0.102868 -0.668828 0.374380 5C 1dz2 0.001909 -0.002200 0.006099 -0.010724 0.028992 -0.027408 5C 1dxz 0.011902 -0.005367 0.013139 -0.022116 0.037154 -0.029742 5C 1dyz 0.006757 -0.001871 0.002006 -0.007160 0.017543 0.005325 5C 1dx2y2 -0.001829 0.007983 -0.006884 0.008419 -0.049666 0.045837 5C 1dxy -0.007669 0.001526 -0.006265 0.015171 -0.030512 0.024354 5C 2dz2 0.267208 -0.020164 0.194830 -0.105434 -0.003425 0.042484 5C 2dxz -0.235089 0.031433 -0.185256 0.126363 0.015685 -0.012582 5C 2dyz -0.213503 -0.006053 -0.181456 0.163732 -0.184424 -0.065744 5C 2dx2y2 -0.393341 0.015175 -0.284851 0.210434 -0.035747 -0.061344 5C 2dxy 0.403000 -0.023289 0.302572 -0.193826 -0.020023 0.023787 5C 1f0 0.069431 -0.007674 0.063832 -0.050238 0.105098 -0.049164 5C 1f+1 -0.084473 0.011867 -0.079112 0.057377 -0.066514 0.036536 5C 1f-1 0.129221 -0.012118 0.106161 -0.075812 0.063446 -0.025878 5C 1f+2 0.082906 -0.008879 0.085606 -0.080123 0.159953 -0.087254 5C 1f-2 -0.202247 0.004981 -0.144846 0.005061 0.184902 -0.132396 5C 1f+3 -0.038861 0.003470 -0.051655 0.054379 -0.161626 0.093130 5C 1f-3 0.102438 -0.008903 0.093583 -0.053449 0.079114 -0.041061 6C 1s 0.001615 -0.000035 -0.001867 0.002620 -0.007230 0.000462 6C 2s 0.003243 0.000081 -0.003688 0.005662 -0.015509 0.000972 6C 3s 0.029614 -0.022112 0.025199 -0.105024 0.370291 -0.042313 6C 4s -0.223756 0.108391 -0.010777 0.346361 -1.358922 0.199609 6C 5s 0.278963 -0.003093 -0.113228 -0.133090 0.831596 0.582844 6C 1pz -0.013182 0.001614 0.012532 -0.002670 -0.006079 -0.002973 6C 1px 0.034660 -0.004047 -0.039143 -0.004108 0.002287 -0.007188 6C 1py 0.007443 0.001023 -0.006431 -0.004630 0.002429 0.001902 6C 2pz 0.041453 0.003638 -0.053730 0.063098 -0.241703 0.039527 6C 2px 0.053950 0.004461 -0.008619 0.259674 -0.297955 -0.041286 6C 2py -0.060827 -0.012744 0.081964 -0.105145 0.400257 -0.003851 6C 3pz 0.269297 0.098020 -0.194974 -0.019242 0.551136 0.135391 6C 3px -0.112577 0.051697 0.380950 -0.120218 0.270672 0.057909 6C 3py -0.299560 -0.111534 0.154025 0.088541 -0.693420 -0.185242 6C 1dz2 0.001971 -0.002297 -0.005891 0.010631 -0.031253 -0.017278 6C 1dxz 0.011525 -0.005375 -0.012866 0.022124 -0.040343 -0.021774 6C 1dyz 0.007935 -0.001946 -0.002724 0.007219 -0.016849 0.007457 6C 1dx2y2 -0.001326 0.007705 0.006200 -0.008200 0.053748 0.031068 6C 1dxy -0.006989 0.001517 0.005779 -0.015162 0.033249 0.018943 6C 2dz2 0.267205 -0.018203 -0.198478 0.107094 0.004001 -0.001448 6C 2dxz -0.232266 0.029604 0.187610 -0.127769 -0.012014 0.042113 6C 2dyz -0.210765 -0.007609 0.179119 -0.160312 0.175677 -0.082434 6C 2dx2y2 -0.393326 0.013196 0.288336 -0.211802 0.033110 -0.020981 6C 2dxy 0.399948 -0.020255 -0.306917 0.196958 0.014725 -0.062939 6C 1f0 -0.068489 0.007098 0.063142 -0.049199 0.109036 0.025689 6C 1f+1 0.082588 -0.010997 -0.078373 0.056461 -0.070048 -0.023817 6C 1f-1 -0.127885 0.011013 0.106083 -0.075316 0.066303 0.017674 6C 1f+2 -0.080648 0.008037 0.083553 -0.078317 0.167331 0.051198 6C 1f-2 0.203734 -0.003554 -0.150294 0.008527 0.193259 0.061956 6C 1f+3 0.036217 -0.002857 -0.048820 0.052250 -0.168936 -0.051128 6C 1f-3 -0.100242 0.007814 0.092666 -0.052710 0.083572 0.031605 7C 1s -0.000522 -0.001094 -0.001634 -0.007482 -0.004945 -0.007816 7C 2s -0.001265 -0.001855 -0.003249 -0.016560 -0.011247 -0.017453 7C 3s 0.044909 0.035551 0.096140 0.359410 0.224003 0.280806 7C 4s -0.178072 -0.094107 -0.368936 -1.301280 -0.802712 -0.881811 7C 5s 0.036920 0.117127 0.199921 0.476223 0.267194 0.508828 7C 1pz 0.005412 0.017992 0.016698 0.002526 -0.007567 -0.004746 7C 1px -0.000821 -0.043560 -0.039233 0.002348 0.004644 0.001852 7C 1py 0.004140 -0.004528 -0.005538 -0.002215 0.000293 -0.007539 7C 2pz -0.112247 -0.160587 -0.234594 -0.372321 -0.191741 -0.345901 7C 2px -0.016608 0.023268 0.222696 -0.259797 -0.060064 -0.093164 7C 2py -0.073164 -0.072748 -0.046046 -0.330021 -0.175186 -0.256954 7C 3pz -0.153779 -0.103864 -0.015931 0.500037 0.452163 0.790517 7C 3px 0.003349 0.227622 0.353274 0.173107 -0.074791 0.048344 7C 3py -0.077392 0.021559 0.129021 0.356733 0.203045 0.488648 7C 1dz2 0.003064 0.003851 -0.003112 -0.017704 -0.015607 -0.025689 7C 1dxz -0.000828 -0.020624 -0.016884 -0.047321 -0.007949 -0.037224 7C 1dyz 0.002595 -0.006256 -0.004444 0.005730 0.007023 0.019535 7C 1dx2y2 -0.003517 0.005216 0.005511 0.048755 0.040259 0.061319 7C 1dxy -0.004078 -0.007782 -0.002691 0.016882 0.026159 0.036908 7C 2dz2 -0.061949 -0.320187 -0.145702 -0.240243 0.060993 0.014010 7C 2dxz 0.012530 0.442683 0.161506 0.249643 -0.190801 -0.091100 7C 2dyz -0.056372 -0.017422 -0.049687 -0.133529 -0.061380 -0.074597 7C 2dx2y2 0.024242 0.071713 0.037984 0.011569 -0.052760 -0.005758 7C 2dxy 0.030547 0.360726 0.118400 0.153318 -0.171792 -0.084877 7C 1f0 -0.010950 -0.100837 -0.061486 -0.092362 0.003941 -0.048657 7C 1f+1 0.009060 0.079951 0.031528 -0.064906 -0.094517 -0.119822 7C 1f-1 -0.012128 -0.137800 -0.112469 -0.283939 -0.121284 -0.246449 7C 1f+2 -0.005123 -0.083194 -0.034240 0.134386 0.158804 0.193808 7C 1f-2 0.007950 0.180096 0.099213 0.008032 -0.110984 -0.100874 7C 1f+3 -0.009044 -0.044596 -0.040303 -0.040351 -0.003327 -0.022846 7C 1f-3 -0.011525 -0.141178 -0.103069 -0.101265 0.011881 -0.028336 8C 1s -0.001597 -0.000989 -0.002108 0.005352 -0.019508 -0.008392 8C 2s -0.004168 -0.001883 -0.003191 0.009729 -0.036604 -0.016186 8C 3s 0.039859 0.021839 -0.012297 -0.011574 0.095791 0.117094 8C 4s 0.262454 -0.039075 0.085214 -0.425863 1.555736 0.254146 8C 5s -0.911403 -0.132929 0.282332 0.276199 -2.086054 -0.824451 8C 1pz 0.050951 -0.002169 -0.027594 0.007820 0.028988 0.014245 8C 1px -0.090236 -0.001203 0.059602 -0.005344 -0.082655 -0.042725 8C 1py -0.047238 0.004645 0.031270 -0.013366 0.005298 0.002485 8C 2pz 0.037283 0.054194 0.023459 -0.002701 0.086970 0.257046 8C 2px 0.045801 -0.005354 -0.077489 0.210534 -0.487708 -0.111619 8C 2py -0.043638 -0.034274 0.024165 -0.046534 0.174638 -0.212394 8C 3pz 0.077929 0.013112 -0.024052 -0.011266 0.138902 0.040071 8C 3px -0.050763 0.028046 0.001644 -0.052868 0.127761 0.086802 8C 3py -0.079544 -0.035347 0.029914 0.009760 -0.193577 -0.055150 8C 1dz2 0.012613 -0.002652 -0.014264 0.012391 -0.017564 -0.008206 8C 1dxz -0.094921 0.003292 0.065547 -0.020814 -0.012652 -0.019367 8C 1dyz -0.067824 -0.002903 0.034464 0.018890 -0.144561 -0.056151 8C 1dx2y2 -0.006357 0.001862 0.013668 -0.004755 0.010410 0.012136 8C 1dxy 0.102175 0.000400 -0.059296 0.023265 0.054724 0.038680 8C 2dz2 0.065791 -0.005270 -0.062917 0.042890 -0.035326 -0.013824 8C 2dxz -0.211198 0.002110 0.164418 -0.051645 -0.036339 -0.071539 8C 2dyz -0.210437 0.011803 0.148743 -0.000278 -0.247829 -0.034649 8C 2dx2y2 -0.061596 0.015040 0.071811 -0.041863 0.056360 0.071755 8C 2dxy 0.248729 0.011100 -0.170549 0.073459 0.113237 0.115840 8C 1f0 -0.064567 -0.004867 0.031974 -0.007334 -0.078565 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5.73211 5.73513 5.81619 5.81782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000256 -0.000326 -0.000403 0.003280 -0.001408 0.002411 0Cr 2s -0.001960 -0.002420 -0.000445 0.009898 -0.004331 0.006973 0Cr 3s 0.000385 -0.009041 -0.006791 0.065309 -0.028169 0.047549 0Cr 4s 0.024709 0.031840 0.003192 -0.152631 0.065338 -0.107335 0Cr 5s -0.253254 -0.079427 0.172064 0.561330 -0.232784 0.394898 0Cr 6s -0.010338 0.002094 -0.029776 0.053750 0.019092 0.009705 0Cr 1pz 0.001234 0.000757 0.000459 -0.002302 -0.002647 0.005214 0Cr 1px -0.002007 -0.001286 -0.000487 -0.001148 -0.001721 0.000684 0Cr 1py 0.006097 -0.001602 0.000917 -0.002856 0.000054 -0.001029 0Cr 2pz -0.005573 -0.003315 -0.002233 0.010351 0.011506 -0.023981 0Cr 2px 0.009201 0.006054 0.001328 0.006637 0.008284 -0.001473 0Cr 2py -0.026681 0.007257 -0.004686 0.013461 -0.000076 0.004970 0Cr 3pz 0.013657 0.004346 0.006485 -0.028313 -0.016707 0.060965 0Cr 3px -0.025675 -0.014336 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-0.001704 -0.006264 0.011339 2C 1dxz -0.035542 -0.007294 0.010268 0.006122 0.001410 -0.009153 2C 1dyz 0.082923 -0.052613 0.003194 -0.002118 -0.008665 0.009097 2C 1dx2y2 0.045326 -0.011436 0.002083 -0.005879 -0.009060 0.012205 2C 1dxy -0.024248 -0.002850 0.000306 0.000220 -0.001987 -0.002379 2C 2dz2 0.170025 -0.071340 -0.012484 0.038295 -0.000566 -0.020068 2C 2dxz -0.170379 0.003147 0.002276 0.013930 0.034758 -0.023868 2C 2dyz 0.140295 -0.115390 -0.004884 0.048313 0.013015 -0.025237 2C 2dx2y2 0.097857 -0.023369 0.014798 -0.025129 -0.038791 0.041495 2C 2dxy -0.090367 -0.005242 -0.005326 0.000088 0.010637 -0.006523 2C 1f0 0.106881 -0.025846 -0.003821 -0.005052 -0.008014 0.015836 2C 1f+1 -0.021786 -0.018632 -0.003582 -0.004047 -0.034615 0.024388 2C 1f-1 0.042511 -0.023079 -0.008154 0.004951 -0.001188 0.001528 2C 1f+2 -0.006624 0.016493 0.012516 0.002604 0.023096 -0.013056 2C 1f-2 -0.090941 -0.000999 0.001787 0.001427 -0.009811 -0.006203 2C 1f+3 -0.019048 -0.001874 0.006888 0.002549 0.000007 -0.003819 2C 1f-3 0.085230 -0.016949 0.003807 -0.012826 -0.022249 0.022811 3C 1s 0.011109 -0.018250 -0.000007 -0.000414 0.001940 -0.002560 3C 2s 0.020751 -0.035109 0.000507 -0.000717 0.002874 -0.004017 3C 3s -0.014661 0.086194 -0.035533 0.019703 -0.029717 0.043231 3C 4s -1.181181 1.514420 0.205726 -0.059671 0.058399 -0.039023 3C 5s 1.506854 -2.173667 -0.108466 -0.047926 -0.113079 0.004713 3C 1pz 0.033766 -0.013212 -0.000118 -0.003339 0.003296 -0.011704 3C 1px -0.079738 0.085539 -0.000355 0.002350 -0.004475 0.013149 3C 1py -0.015907 -0.015637 0.003117 0.003300 -0.000789 0.009576 3C 2pz -0.113120 0.041033 0.100986 -0.075963 0.084115 -0.164201 3C 2px -0.221034 0.434573 0.055644 0.006200 0.030837 0.043085 3C 2py 0.257550 -0.264404 -0.118853 0.067923 -0.100280 0.157408 3C 3pz 0.102539 -0.190720 -0.037745 0.006728 -0.034868 0.027031 3C 3px 0.022298 -0.158326 0.021010 0.017041 0.046316 -0.006044 3C 3py -0.118643 0.231205 0.022681 0.001497 0.037882 -0.028309 3C 1dz2 0.002052 -0.012617 -0.001407 -0.002331 0.002837 -0.001024 3C 1dxz 0.040415 -0.010981 -0.004725 -0.008164 -0.001182 -0.017435 3C 1dyz 0.114115 -0.143791 -0.001130 -0.000994 0.008519 -0.021121 3C 1dx2y2 0.010492 -0.005329 -0.005153 0.002510 0.001885 0.005446 3C 1dxy -0.060548 0.036329 -0.005669 0.010673 0.000640 0.023595 3C 2dz2 -0.029932 -0.019822 -0.006693 -0.010319 -0.002732 -0.014016 3C 2dxz 0.082069 -0.043256 0.018890 -0.010394 0.030859 -0.042366 3C 2dyz 0.266040 -0.264036 -0.026949 0.017924 0.001472 -0.005225 3C 2dx2y2 0.056140 0.003618 -0.024700 0.022617 -0.007472 0.042297 3C 2dxy -0.138220 0.097679 -0.027776 0.004639 -0.040703 0.054402 3C 1f0 -0.058800 0.062860 -0.013500 0.003583 -0.011647 0.022425 3C 1f+1 -0.041273 0.057020 0.001445 -0.007009 -0.020956 0.025073 3C 1f-1 0.038712 -0.007229 0.000688 0.002951 -0.018266 0.003843 3C 1f+2 0.094630 -0.067131 -0.002525 0.000062 -0.011762 -0.009763 3C 1f-2 0.065274 -0.147100 -0.005604 -0.007355 0.036146 -0.031268 3C 1f+3 -0.040051 0.076945 -0.011911 0.003676 -0.031415 0.019669 3C 1f-3 0.098251 -0.066370 -0.005637 -0.007330 0.006255 -0.024344 4C 1s -0.004231 0.007956 -0.000219 -0.002999 -0.006413 0.005159 4C 2s -0.009965 0.016917 -0.001774 -0.006400 -0.011718 0.010232 4C 3s 0.191029 -0.288537 0.029732 0.126381 0.109494 -0.115311 4C 4s -0.696567 0.923649 -0.086775 -0.441676 -0.244394 0.292267 4C 5s 0.252729 0.103938 0.104994 0.106741 -0.071341 -0.087229 4C 1pz -0.001604 -0.005550 -0.003032 -0.008137 0.013649 0.007202 4C 1px -0.001282 -0.000919 0.005726 0.013205 -0.025472 -0.017035 4C 1py 0.007855 -0.007319 0.002592 -0.000741 -0.002115 -0.005423 4C 2pz 0.299822 -0.281068 -0.117258 0.133066 0.098824 -0.250125 4C 2px -0.136595 -0.094009 0.270785 0.114910 0.138129 0.178582 4C 2py 0.104687 -0.196573 0.038670 0.120476 0.101109 -0.060093 4C 3pz -0.361516 0.539158 -0.246349 -0.201233 -0.095004 0.176118 4C 3px 0.176195 0.074268 -0.107001 -0.078419 0.027672 -0.005810 4C 3py -0.143928 0.353268 -0.174904 -0.133225 -0.035962 0.082005 4C 1dz2 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0.005640 -0.001118 -0.003425 0.004561 6C 1f-3 0.007582 0.061197 0.001685 0.019219 0.023079 -0.023835 7C 1s 0.002894 0.007826 0.001349 0.002646 0.005642 -0.006006 7C 2s 0.007013 0.016601 0.001789 0.006343 0.011105 -0.010866 7C 3s -0.151337 -0.282867 -0.041063 -0.121346 -0.128181 0.095420 7C 4s 0.587344 0.902557 0.160040 0.413564 0.335553 -0.196971 7C 5s -0.141928 0.110041 0.032374 -0.146925 -0.073983 -0.078117 7C 1pz -0.002618 0.005704 -0.001697 -0.008558 -0.005110 -0.014202 7C 1px -0.001019 0.000524 0.002098 0.014350 0.013761 0.027559 7C 1py 0.006681 0.006869 -0.002576 0.000756 0.005356 0.003036 7C 2pz 0.242618 0.269849 0.167582 0.049842 0.244793 -0.082986 7C 2px -0.156133 0.105066 -0.169166 0.241844 -0.161203 -0.160650 7C 2py 0.058891 0.195315 0.029578 0.122488 0.063458 -0.101743 7C 3pz -0.224661 -0.528035 0.102474 -0.299296 -0.184801 0.073371 7C 3px 0.184167 -0.086369 0.049366 -0.122753 0.011417 -0.025221 7C 3py -0.060128 -0.351647 0.077860 -0.204344 -0.084271 0.026239 7C 1dz2 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0.010331 -0.019635 0.017901 -0.003669 7C 1f-3 -0.060839 0.011987 0.014181 -0.025276 -0.011259 0.026406 8C 1s -0.014514 -0.017831 0.000215 0.000361 -0.002665 0.001695 8C 2s -0.027263 -0.034314 0.000814 0.000358 -0.004170 0.002484 8C 3s 0.046490 0.085633 -0.040746 0.002010 0.045335 -0.025361 8C 4s 1.371994 1.466405 0.206550 -0.059174 -0.046043 0.055719 8C 5s -1.867024 -2.102706 -0.066719 0.100897 0.024416 -0.110839 8C 1pz 0.039048 0.011328 -0.001663 -0.002783 0.011398 -0.002218 8C 1px -0.096674 -0.081037 0.001506 0.001878 -0.013030 0.003178 8C 1py -0.015020 0.016800 -0.000929 0.004345 -0.009112 -0.000097 8C 2pz -0.058643 -0.034371 -0.126225 -0.010257 0.166497 -0.069202 8C 2px -0.283167 -0.429749 -0.043971 0.035012 -0.037705 -0.035568 8C 2py 0.233044 0.252528 0.137013 -0.006193 -0.161245 0.087092 8C 3pz 0.124744 0.185589 0.035596 -0.014926 -0.030646 0.031895 8C 3px 0.052573 0.158158 -0.008879 0.025205 0.011979 -0.045360 8C 3py -0.147620 -0.225443 -0.018417 0.013840 0.031984 -0.035165 8C 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-0.075950 0.012026 -0.003328 -0.022247 0.029812 8C 1f-3 0.111683 0.060009 0.001054 -0.009252 0.023733 -0.004015 9C 1s -0.000585 0.004201 0.000217 -0.000070 -0.000735 0.001614 9C 2s -0.000944 0.008410 -0.000518 0.000541 -0.000605 0.002337 9C 3s 0.058764 0.025333 0.040568 0.027563 0.028990 -0.022214 9C 4s -0.123455 -0.515743 -0.229528 -0.249857 -0.227849 0.063775 9C 5s 0.294909 0.586649 -0.013753 0.507756 0.391287 -0.100397 9C 1pz -0.005006 0.020238 -0.008587 0.004102 0.001142 -0.001170 9C 1px 0.041312 0.007933 0.000238 -0.002824 -0.001600 0.000859 9C 1py 0.052284 0.028119 -0.008413 -0.000709 -0.005736 0.003782 9C 2pz 0.159115 0.235699 0.143216 0.153736 0.172245 -0.119405 9C 2px -0.125290 0.066869 0.016145 -0.028700 0.008859 -0.020397 9C 2py 0.250644 0.258263 0.051163 0.073724 0.056354 -0.041804 9C 3pz -0.060541 -0.130650 0.007619 -0.079786 -0.049149 0.052168 9C 3px 0.018069 -0.016044 0.025393 -0.007276 -0.002299 -0.020923 9C 3py -0.040267 -0.076434 0.032216 -0.057666 -0.022276 0.002406 9C 1dz2 -0.067303 -0.036336 -0.000646 0.002468 0.011443 -0.005134 9C 1dxz 0.033090 -0.009644 0.005612 -0.010655 -0.008639 0.000586 9C 1dyz -0.063558 -0.049343 0.003719 0.000260 0.009608 -0.007840 9C 1dx2y2 -0.035145 -0.009291 0.004710 0.003940 0.012596 -0.007955 9C 1dxy 0.024288 -0.004678 0.000171 -0.000303 -0.002137 -0.002381 9C 2dz2 -0.153660 -0.062223 -0.030786 -0.025466 -0.020049 -0.002513 9C 2dxz 0.151247 -0.007111 -0.004875 -0.012986 -0.025079 0.033858 9C 2dyz -0.120468 -0.109439 -0.029519 -0.037824 -0.025991 0.011033 9C 2dx2y2 -0.068770 -0.019361 0.025253 0.013583 0.043102 -0.036015 9C 2dxy 0.088202 -0.011774 -0.004443 0.002966 -0.007735 0.009749 9C 1f0 0.090393 0.020137 0.000792 -0.006431 -0.015691 0.006542 9C 1f+1 -0.033730 0.021692 0.001110 -0.005568 -0.027116 0.032682 9C 1f-1 0.036081 0.021219 0.009584 -0.000291 -0.001324 0.001079 9C 1f+2 0.003536 -0.017407 -0.009440 0.009147 0.014461 -0.022298 9C 1f-2 -0.088290 0.007272 -0.000850 0.002026 0.004862 0.010757 9C 1f+3 -0.018466 0.003168 -0.004550 0.005804 0.003462 0.000273 9C 1f-3 0.072869 0.012386 -0.009766 -0.008879 -0.024114 0.020392 10H 1s -0.061437 0.026436 0.014452 0.012463 0.035519 -0.038897 10H 2s -0.130041 0.077118 0.009279 0.035288 0.059363 -0.020449 10H 3s 0.010558 -0.027274 0.042144 0.036064 -0.030866 -0.068856 10H 1pz -0.016366 0.014864 0.004783 0.002396 -0.009458 0.007268 10H 1px 0.023039 -0.009461 -0.003934 -0.006024 -0.019707 0.010118 10H 1py 0.024948 -0.007282 0.003005 -0.006605 -0.025202 0.016626 11H 1s 0.007611 0.013345 0.000253 -0.001951 0.014359 -0.005668 11H 2s -0.011621 0.045623 -0.046559 -0.020139 0.044648 -0.017882 11H 3s 0.105169 -0.042559 0.023299 0.065596 0.009696 -0.051737 11H 1pz -0.017249 0.017003 -0.008701 -0.011129 0.009079 -0.002981 11H 1px 0.017606 0.005687 -0.006117 -0.003730 0.004430 0.002865 11H 1py 0.036003 -0.006772 0.002214 -0.010135 -0.016019 0.015707 12H 1s 0.149261 -0.038893 0.013990 -0.013383 -0.012054 0.027166 12H 2s 0.332287 -0.099543 0.003828 -0.037393 -0.012186 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0.000603 0.004572 35O 1f+1 0.189214 -0.125278 0.200695 -0.134864 -0.075376 -0.058692 35O 1f-1 0.104518 -0.071067 0.090134 -0.086463 -0.060940 -0.035676 35O 1f+2 0.076767 -0.062801 0.086820 -0.037386 -0.118884 -0.058628 35O 1f-2 0.230213 -0.129642 0.226494 -0.185232 0.031705 0.004881 35O 1f+3 0.176730 -0.091611 0.178403 -0.103170 0.167437 0.065519 35O 1f-3 0.087534 -0.038801 0.078743 -0.025924 0.006746 -0.016144 654 655 656 657 658 659 6.05106 6.06290 6.10712 6.11706 6.12331 6.12631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s 0.000455 0.000175 -0.000029 0.002114 0.000183 -0.000148 0Cr 2s 0.001715 0.001663 -0.000267 0.008401 0.000779 -0.000852 0Cr 3s 0.009624 0.005424 -0.000911 0.045629 0.004022 -0.003645 0Cr 4s -0.027573 -0.024855 0.003553 -0.124971 -0.013397 0.012487 0Cr 5s 0.145315 0.094506 -0.049715 0.460989 0.091547 -0.085694 0Cr 6s 0.006114 0.053393 0.007440 -0.141041 -0.003054 0.006139 0Cr 1pz 0.001694 0.001031 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0.033877 -0.092539 0.020526 6C 2pz -0.048132 0.246352 -0.128753 -0.165286 0.543930 -0.149810 6C 2px 0.006568 0.031188 0.322892 0.738968 -2.141395 0.385237 6C 2py 0.188632 0.072829 0.070691 0.012045 -0.169516 -0.015680 6C 3pz 0.110953 -0.010292 -0.030170 0.032713 -0.050363 0.004446 6C 3px 0.063279 -0.036862 -0.040258 -0.010497 -0.186329 0.022979 6C 3py -0.169882 -0.105841 0.034732 -0.042985 0.129160 -0.082408 6C 1dz2 -0.044943 -0.092580 0.024085 0.051567 -0.148278 -0.052317 6C 1dxz -0.026117 -0.024069 -0.024581 -0.048766 0.183739 0.149152 6C 1dyz -0.012903 0.018147 -0.034014 -0.071447 0.190286 -0.062990 6C 1dx2y2 -0.008364 -0.054113 -0.038880 -0.091535 0.253476 -0.058356 6C 1dxy 0.004798 0.001176 0.075925 0.172962 -0.439663 0.270551 6C 2dz2 -0.007019 -0.008708 0.021405 0.036167 -0.160960 -0.001922 6C 2dxz -0.008625 0.036889 -0.029437 0.014885 0.052651 0.013692 6C 2dyz 0.002343 -0.026351 -0.016948 -0.052798 0.162551 0.005837 6C 2dx2y2 -0.024415 -0.020923 -0.034419 -0.103358 0.310101 -0.098141 6C 2dxy 0.022023 -0.014084 0.039849 0.029331 -0.176454 0.055037 6C 1f0 -0.005902 -0.049521 0.040646 0.098488 -0.229661 0.244736 6C 1f+1 -0.058298 -0.173108 -0.023053 -0.076399 0.188400 -0.202941 6C 1f-1 -0.022977 -0.068337 0.001487 -0.011532 0.014484 -0.067064 6C 1f+2 0.050840 0.123733 -0.036955 -0.086425 0.206350 -0.132690 6C 1f-2 -0.023396 -0.024374 -0.019891 -0.029290 0.107709 0.051808 6C 1f+3 0.028667 0.048668 -0.027330 -0.033550 0.142926 0.167005 6C 1f-3 -0.083710 -0.151812 -0.009179 -0.008036 0.060015 0.099109 7C 1s -0.002290 -0.001485 0.000493 0.000397 0.000217 0.000814 7C 2s -0.003930 -0.002697 0.002229 0.001809 0.000811 0.000899 7C 3s -0.032296 -0.007255 0.008754 -0.000187 -0.017733 -0.020535 7C 4s 0.227836 0.081836 -0.047628 0.006522 0.074795 0.042343 7C 5s -0.269233 -0.215696 0.130639 0.006730 -0.019705 0.028649 7C 1pz 0.012035 -0.001000 -0.141905 -0.113660 -0.020983 0.045093 7C 1px 0.015909 0.026709 0.422045 0.339723 0.064564 -0.139848 7C 1py -0.009666 -0.000677 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0.069645 -0.044866 -0.008350 0.090536 -0.007337 0.079326 2C 3py -0.039629 0.050132 0.041994 -0.044818 -0.059299 0.018497 2C 1dz2 0.011423 -0.011021 -0.017345 0.009200 0.010845 -0.016142 2C 1dxz -0.025600 0.015920 0.055557 -0.014853 0.002479 0.011601 2C 1dyz -0.013572 0.006532 0.011926 -0.012650 0.006741 -0.017022 2C 1dx2y2 0.009518 -0.017845 -0.018335 0.008466 0.026122 0.001395 2C 1dxy 0.006127 0.000749 -0.003839 0.005839 -0.006490 -0.004271 2C 2dz2 0.033266 -0.031424 -0.012488 0.038265 -0.037915 0.071920 2C 2dxz -0.003854 0.006387 0.051039 0.013096 -0.039606 0.129327 2C 2dyz -0.076919 0.044745 0.067445 -0.080739 0.009225 0.144723 2C 2dx2y2 -0.034772 -0.000916 -0.021466 -0.038829 0.075564 -0.134856 2C 2dxy 0.138657 -0.074517 -0.124621 0.133330 -0.016923 -0.004753 2C 1f0 0.047553 -0.047075 -0.060479 0.047449 0.017496 -0.009912 2C 1f+1 -0.074465 0.050179 0.061602 -0.078953 0.018277 -0.037505 2C 1f-1 -0.030598 0.024051 0.014022 -0.037951 -0.008465 0.033578 2C 1f+2 -0.073078 0.056553 0.068986 -0.071415 -0.012252 0.008974 2C 1f-2 0.014244 -0.009179 0.022716 0.024599 -0.006126 0.008527 2C 1f+3 0.010096 -0.016459 0.020785 0.021067 0.010224 0.019282 2C 1f-3 0.025551 -0.019146 -0.016574 0.031271 0.011013 -0.047646 3C 1s -0.004819 -0.003065 -0.005594 -0.001662 0.004655 0.000301 3C 2s -0.008399 -0.005433 -0.009847 -0.003289 0.012187 0.002364 3C 3s 0.071975 0.067456 0.093553 0.049675 -0.176359 -0.072219 3C 4s 0.301324 0.025279 0.283557 -0.028084 0.554691 0.393812 3C 5s -0.209162 -0.217069 -0.283180 0.003079 -0.216789 -0.474501 3C 1pz -0.025228 -0.018795 -0.029908 -0.009439 -0.024732 -0.009275 3C 1px 0.031028 0.015661 0.032969 0.006640 -0.031081 -0.007951 3C 1py 0.022158 0.006174 0.022166 0.001274 0.033499 0.016008 3C 2pz -0.244772 -0.162664 -0.328113 -0.099357 0.445420 0.094427 3C 2px 0.378528 0.184081 0.385200 0.112235 0.034962 0.039009 3C 2py 0.247631 0.233312 0.290813 0.171807 -0.496804 -0.294790 3C 3pz 0.004818 0.063761 0.043882 0.028198 -0.039552 -0.027409 3C 3px -0.030954 -0.018145 -0.055570 0.012190 0.087876 0.011269 3C 3py -0.006548 0.051812 0.019582 0.030594 0.011185 0.065559 3C 1dz2 -0.004299 -0.000642 -0.004471 -0.001277 -0.003225 0.004191 3C 1dxz -0.064592 -0.018670 -0.060972 -0.006435 0.006533 0.011738 3C 1dyz -0.041114 -0.029487 -0.047338 -0.012421 0.033454 0.000848 3C 1dx2y2 0.021565 0.022324 0.030675 0.013620 0.007651 0.010232 3C 1dxy 0.063867 0.050439 0.079159 0.023492 -0.011510 0.011763 3C 2dz2 -0.056276 0.041849 -0.042816 0.024092 0.021921 -0.027067 3C 2dxz -0.093878 -0.065627 -0.102912 -0.035113 0.162615 0.057792 3C 2dyz -0.034505 -0.006505 -0.035720 0.013426 -0.040104 -0.056101 3C 2dx2y2 0.137478 0.121514 0.167243 0.088606 -0.120563 -0.055015 3C 2dxy 0.037520 0.006519 0.067568 -0.011836 -0.171973 -0.033136 3C 1f0 0.046371 0.088140 0.076864 0.052207 -0.050668 -0.005919 3C 1f+1 -0.007098 -0.073552 -0.024457 -0.052681 -0.041307 -0.003921 3C 1f-1 -0.026874 -0.032680 -0.036028 -0.018709 -0.026822 -0.007383 3C 1f+2 -0.067248 -0.053870 -0.080640 -0.025638 -0.016550 -0.020953 3C 1f-2 -0.020477 0.005927 -0.017305 0.009529 0.023495 -0.003061 3C 1f+3 -0.012201 0.078308 0.013057 0.054555 -0.035103 -0.004348 3C 1f-3 -0.081032 -0.027430 -0.081109 -0.010690 0.036563 0.012449 4C 1s -0.000642 0.000029 0.000693 -0.000891 0.014536 -0.064124 4C 2s -0.000448 -0.000257 0.000234 -0.001074 0.022776 -0.100598 4C 3s 0.002969 -0.001594 0.001185 0.004815 -0.067752 0.394563 4C 4s 0.011682 0.020848 -0.046840 0.025297 -0.391284 1.354273 4C 5s 0.057013 -0.128210 -0.060870 0.020327 0.139872 0.026491 4C 1pz 0.040547 -0.024426 -0.079822 0.032483 -0.034837 0.143661 4C 1px -0.122703 0.067705 0.235632 -0.093364 -0.016852 0.041549 4C 1py -0.030518 0.015702 0.051989 -0.024214 -0.019702 0.098912 4C 2pz 0.203755 -0.148479 -0.323716 0.129207 -0.234323 1.296500 4C 2px -0.643424 0.491360 1.178337 -0.422240 -0.062146 0.198738 4C 2py -0.079689 0.103241 0.251741 -0.012167 -0.237364 0.748788 4C 3pz 0.017418 0.009381 -0.031338 0.014480 -0.128198 -0.101628 4C 3px -0.102213 -0.032147 0.124431 -0.149767 -0.038090 -0.065579 4C 3py -0.002785 -0.068942 -0.001423 -0.027652 -0.066253 -0.088076 4C 1dz2 0.120597 -0.085920 -0.167110 0.103891 0.054872 -0.142754 4C 1dxz -0.221708 0.140067 0.299598 -0.198835 0.060858 -0.249480 4C 1dyz -0.075045 0.067156 0.050535 -0.079088 -0.023258 0.033263 4C 1dx2y2 -0.119516 0.084848 0.076831 -0.130590 -0.079306 0.414510 4C 1dxy 0.068510 -0.067571 0.069614 0.110167 -0.051349 0.228415 4C 2dz2 0.046771 -0.075702 -0.112908 0.018559 0.005264 -0.212558 4C 2dxz -0.022505 0.091115 0.114104 0.022502 0.012894 -0.248502 4C 2dyz -0.023677 0.006053 0.000044 -0.029890 0.028873 -0.097609 4C 2dx2y2 0.000055 0.005347 0.012618 0.005116 -0.120528 0.303761 4C 2dxy -0.002949 0.056627 0.102055 0.039592 -0.047857 0.123601 4C 1f0 0.096863 -0.071338 -0.007994 0.124257 0.010572 -0.119568 4C 1f+1 -0.093613 0.081028 0.023628 -0.110970 0.032491 -0.256490 4C 1f-1 -0.091133 0.065116 0.041736 -0.108869 0.016167 -0.056585 4C 1f+2 -0.025058 0.021824 -0.061603 -0.056730 -0.051517 0.213850 4C 1f-2 0.109342 -0.089758 -0.087109 0.113882 0.024790 0.031971 4C 1f+3 0.248158 -0.165609 -0.236936 0.252052 -0.038524 0.014671 4C 1f-3 0.101405 -0.090552 -0.135309 0.082043 0.084473 -0.169244 5C 1s 0.000290 -0.000250 0.000192 -0.000256 -0.065411 -0.019853 5C 2s 0.001886 0.000456 0.001699 -0.000004 -0.102073 -0.031248 5C 3s -0.010146 -0.038391 -0.007641 -0.024823 0.340522 0.150232 5C 4s 0.066616 0.216066 0.066801 0.166472 1.629605 0.293316 5C 5s 0.076258 0.167061 0.119897 0.008109 -0.119835 0.141125 5C 1pz 0.096760 0.054500 0.108863 0.035111 0.101973 0.026256 5C 1px -0.265884 -0.120398 -0.286188 -0.079580 0.083049 0.016250 5C 1py -0.060008 -0.032626 -0.068991 -0.020907 -0.133961 -0.041213 5C 2pz 0.371559 0.140961 0.363341 -0.003984 0.861896 0.392216 5C 2px -1.321858 -0.809618 -1.470857 -0.310231 0.592105 0.121347 5C 2py -0.182999 -0.094585 -0.140783 -0.021669 -1.121533 -0.373846 5C 3pz 0.021584 -0.038016 -0.005207 0.027950 0.035753 -0.128873 5C 3px -0.077259 0.030418 -0.109026 -0.123560 -0.051028 -0.064625 5C 3py 0.002023 -0.021032 0.002764 -0.022895 -0.002118 0.145214 5C 1dz2 0.124787 0.147842 0.164537 0.088237 -0.225258 -0.043939 5C 1dxz -0.188119 -0.263867 -0.248205 -0.172482 -0.258855 -0.073168 5C 1dyz -0.125597 -0.042315 -0.131213 -0.024107 -0.163258 -0.056431 5C 1dx2y2 -0.168727 -0.084120 -0.180193 -0.055443 0.405466 0.132346 5C 1dxy 0.231075 -0.033480 0.214279 -0.035574 0.105738 0.043132 5C 2dz2 0.098027 0.094881 0.115363 0.023409 -0.172385 -0.076207 5C 2dxz -0.045846 -0.052849 -0.040410 0.035329 -0.241292 -0.145732 5C 2dyz -0.076185 -0.105836 -0.105687 -0.014281 -0.008764 0.043025 5C 2dx2y2 -0.140399 -0.085357 -0.172487 0.015836 0.371783 0.054218 5C 2dxy 0.085139 0.056391 0.099798 -0.075405 0.132170 0.093678 5C 1f0 -0.081214 0.127489 -0.045173 0.107338 -0.082362 -0.047497 5C 1f+1 0.061414 -0.109925 0.025001 -0.078408 -0.204269 -0.091498 5C 1f-1 -0.011813 -0.062602 -0.027962 -0.036222 -0.006518 -0.008074 5C 1f+2 0.103761 -0.017113 0.102270 -0.030615 0.054283 0.046922 5C 1f-2 0.092789 0.113117 0.114504 0.061549 0.186441 0.049485 5C 1f+3 0.160301 0.266130 0.223880 0.165101 -0.218747 -0.044474 5C 1f-3 0.086607 0.135517 0.105412 0.096601 0.216665 0.021718 6C 1s -0.000260 -0.000308 -0.000181 -0.000262 0.065239 0.020387 6C 2s -0.001835 0.000327 -0.001700 -0.000094 0.101801 0.032078 6C 3s 0.009988 -0.038054 0.010266 -0.024565 -0.339916 -0.151918 6C 4s -0.067956 0.216710 -0.082202 0.163369 -1.623921 -0.310968 6C 5s -0.079895 0.164364 -0.122711 0.002480 0.120211 -0.141749 6C 1pz 0.097410 -0.052382 0.111277 -0.028860 0.101826 0.026847 6C 1px -0.267536 0.114328 -0.291801 0.063236 0.082155 0.018001 6C 1py -0.060380 0.031324 -0.070389 0.016913 -0.133616 -0.042265 6C 2pz 0.376277 -0.133358 0.364534 0.024609 0.861224 0.397386 6C 2px -1.332336 0.780118 -1.494728 0.226286 0.589642 0.125512 6C 2py -0.186884 0.093108 -0.144323 0.014349 -1.120356 -0.381047 6C 3pz 0.019944 0.037782 -0.004435 -0.027672 0.039879 -0.134355 6C 3px -0.077065 -0.032383 -0.116704 0.117678 -0.051003 -0.065509 6C 3py 0.003431 0.021490 0.002469 0.021955 -0.006933 0.152061 6C 1dz2 -0.126110 0.144958 -0.170899 0.078701 0.224679 0.046068 6C 1dxz 0.190368 -0.260653 0.260635 -0.158259 0.258060 0.075307 6C 1dyz 0.126551 -0.039573 0.133040 -0.016639 0.163083 0.057408 6C 1dx2y2 0.169767 -0.080345 0.184426 -0.045307 -0.403939 -0.136293 6C 1dxy -0.231733 -0.039351 -0.211390 -0.047854 -0.106223 -0.043063 6C 2dz2 -0.099192 0.092806 -0.117357 0.016877 0.172398 0.075855 6C 2dxz 0.047305 -0.052227 0.038585 0.037461 0.240481 0.149339 6C 2dyz 0.077036 -0.104092 0.107846 -0.008192 0.008246 -0.040344 6C 2dx2y2 0.141742 -0.081637 0.172020 0.025860 -0.371569 -0.054753 6C 2dxy -0.087164 0.054489 -0.095372 -0.080949 -0.132794 -0.095756 6C 1f0 -0.081088 -0.130086 -0.037546 -0.109933 -0.082629 -0.047853 6C 1f+1 0.060881 0.111649 0.019291 0.079625 -0.203286 -0.093425 6C 1f-1 -0.012259 0.062347 -0.030552 0.034482 -0.006233 -0.008176 6C 1f+2 0.104163 0.020252 0.099908 0.036665 0.054321 0.047292 6C 1f-2 0.094043 -0.111668 0.119388 -0.055123 0.185565 0.051346 6C 1f+3 0.162344 -0.263044 0.235666 -0.152217 -0.218668 -0.046055 6C 1f-3 0.087865 -0.134743 0.112915 -0.090795 0.216128 0.023766 7C 1s 0.000674 0.000058 -0.000603 -0.000942 -0.014627 0.064428 7C 2s 0.000515 -0.000200 -0.000118 -0.001105 -0.022922 0.101081 7C 3s -0.003875 -0.001874 -0.002552 0.004697 0.068536 -0.396640 7C 4s -0.009624 0.020919 0.048207 0.028779 0.392377 -1.359309 7C 5s -0.055943 -0.126966 0.060939 0.024983 -0.140642 -0.024997 7C 1pz 0.039909 0.023859 -0.077889 -0.037428 -0.035282 0.144690 7C 1px -0.120920 -0.065805 0.230505 0.107986 -0.016059 0.040823 7C 1py -0.030133 -0.015307 0.050725 0.027493 -0.019653 0.099210 7C 2pz 0.203072 0.147262 -0.317144 -0.149885 -0.236282 1.302428 7C 2px -0.632994 -0.483635 1.156895 0.496070 -0.061773 0.196286 7C 2py -0.075900 -0.099686 0.251326 0.026745 -0.238420 0.751024 7C 3pz 0.017365 -0.008408 -0.029854 -0.015731 -0.132376 -0.097303 7C 3px -0.101425 0.032490 0.114918 0.158010 -0.036465 -0.068042 7C 3py -0.003690 0.069515 -0.002952 0.028380 -0.068148 -0.086270 7C 1dz2 -0.118602 -0.085097 0.161498 0.114460 -0.054815 0.143120 7C 1dxz 0.218555 0.139133 -0.288302 -0.217999 -0.061713 0.251332 7C 1dyz 0.073534 0.067540 -0.045863 -0.082397 0.023542 -0.033643 7C 1dx2y2 0.117622 0.085701 -0.069872 -0.136107 0.080039 -0.416660 7C 1dxy -0.067396 -0.070175 -0.076145 0.106641 0.050731 -0.228460 7C 2dz2 -0.044861 -0.074866 0.112803 0.025610 -0.006969 0.213619 7C 2dxz 0.021812 0.090126 -0.116106 0.015495 -0.011208 0.248954 7C 2dyz 0.024537 0.006487 0.002510 -0.030144 -0.028884 0.097554 7C 2dx2y2 -0.000574 0.004891 -0.013052 0.004582 0.121767 -0.305672 7C 2dxy 0.002569 0.055282 -0.104805 0.033501 0.048647 -0.123740 7C 1f0 0.095306 0.072936 -0.000748 -0.125414 0.011081 -0.120768 7C 1f+1 -0.092001 -0.082328 0.017356 0.112994 0.032416 -0.256942 7C 1f-1 -0.089664 -0.066112 0.035521 0.112032 0.016039 -0.056535 7C 1f+2 -0.024679 -0.023304 -0.065162 0.053332 -0.051919 0.215144 7C 1f-2 0.107261 0.089970 -0.080413 -0.119422 0.024912 0.031993 7C 1f+3 0.244747 0.166463 -0.223061 -0.268081 -0.038273 0.014368 7C 1f-3 0.099330 0.089699 -0.130436 -0.090329 0.084911 -0.170268 8C 1s 0.004851 -0.002943 0.005696 -0.001340 -0.004644 -0.000343 8C 2s 0.008447 -0.005218 0.010053 -0.002722 -0.012157 -0.002470 8C 3s -0.072046 0.065536 -0.096887 0.044267 0.176233 0.073199 8C 4s -0.305452 0.018637 -0.280867 -0.044211 -0.555642 -0.393763 8C 5s 0.215949 -0.210725 0.285794 0.017611 0.209742 0.486520 8C 1pz -0.025493 0.018243 -0.030585 0.007718 -0.024717 -0.009410 8C 1px 0.031216 -0.014900 0.033422 -0.004755 -0.030956 -0.008054 8C 1py 0.022351 -0.005684 0.022272 0.000009 0.033467 0.016217 8C 2pz -0.245584 0.155311 -0.334745 0.080052 0.445639 0.096875 8C 2px 0.381624 -0.175954 0.393028 -0.090366 0.035317 0.036720 8C 2py 0.248151 -0.227770 0.303101 -0.155349 -0.496828 -0.296467 8C 3pz 0.004805 -0.063508 0.045696 -0.025217 -0.038376 -0.029618 8C 3px -0.031340 0.016934 -0.055132 -0.015281 0.087967 0.011989 8C 3py -0.005619 -0.051847 0.022122 -0.029688 0.010110 0.067493 8C 1dz2 0.004314 -0.000563 0.004563 -0.001030 0.003245 -0.004242 8C 1dxz 0.064958 -0.017237 0.061497 -0.003008 -0.006493 -0.011597 8C 1dyz 0.041462 -0.028487 0.048149 -0.009679 -0.033317 -0.001173 8C 1dx2y2 -0.021790 0.021782 -0.031649 0.011825 -0.007569 -0.010212 8C 1dxy -0.064468 0.048858 -0.080862 0.018908 0.011569 -0.011825 8C 2dz2 0.056244 0.043552 0.040911 0.026606 -0.022022 0.026587 8C 2dxz 0.094350 -0.063460 0.105469 -0.029321 -0.162261 -0.058332 8C 2dyz 0.035217 -0.005643 0.034688 0.015437 0.040333 0.056047 8C 2dx2y2 -0.138446 0.118412 -0.173512 0.079047 0.120689 0.055919 8C 2dxy -0.037566 0.004721 -0.066601 -0.015902 0.171815 0.033421 8C 1f0 0.047044 -0.087047 0.080569 -0.047730 -0.050704 -0.006166 8C 1f+1 -0.007609 0.073885 -0.028482 0.051307 -0.041101 -0.004285 8C 1f-1 -0.027251 0.032181 -0.037440 0.016644 -0.026806 -0.007651 8C 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-------- -------- 0Cr 1s -0.002742 -0.000186 -0.000088 -0.000104 0.001190 -0.002313 0Cr 2s -0.004518 -0.000751 -0.000132 -0.000702 0.002104 -0.006497 0Cr 3s -0.047938 -0.004008 -0.001523 -0.002734 0.021101 -0.045304 0Cr 4s 0.069871 0.011834 0.001841 0.009778 -0.031947 0.095884 0Cr 5s 0.216898 -0.043504 -0.002946 -0.048879 -0.073582 -0.330731 0Cr 6s 0.010503 0.003591 -0.009198 -0.013645 0.020621 -0.031445 0Cr 1pz 0.000804 -0.000181 0.000141 0.001089 -0.000209 -0.000906 0Cr 1px -0.000331 -0.000217 0.000023 -0.000741 -0.000658 0.002272 0Cr 1py -0.000202 0.000416 0.000628 0.004465 -0.000581 0.000501 0Cr 2pz -0.004670 0.000795 -0.000369 -0.004780 0.001269 0.004054 0Cr 2px 0.003167 0.000956 0.000011 0.003312 0.003315 -0.012756 0Cr 2py 0.001171 -0.001614 -0.002128 -0.021097 0.002582 -0.002688 0Cr 3pz 0.020285 -0.002408 -0.000139 0.013491 -0.001863 -0.008104 0Cr 3px -0.027499 -0.002014 -0.002434 -0.009078 -0.010853 0.050837 0Cr 3py -0.005129 0.000307 -0.001663 0.070770 -0.004152 0.009441 0Cr 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0.005977 0.000306 -0.000702 -0.001798 -0.005816 0.000850 2C 3s -0.066077 -0.010940 0.057581 0.074184 0.030946 0.003872 2C 4s 0.176318 0.022318 -0.403307 -0.390979 -0.077834 -0.021196 2C 5s -0.209936 0.017468 0.034327 0.708936 0.628115 -0.037911 2C 1pz -0.021890 -0.004743 0.010897 0.012589 0.017752 -0.001971 2C 1px -0.006879 -0.005935 0.002484 -0.000181 0.005322 -0.004224 2C 1py -0.015447 0.009507 0.009882 0.009874 0.015830 0.001095 2C 2pz 0.207754 -0.005089 -0.267777 -0.287229 -0.198762 0.019471 2C 2px -0.012957 0.013209 -0.129439 -0.036182 0.057263 -0.021905 2C 2py 0.068725 0.065325 -0.090802 -0.037831 -0.000389 -0.015927 2C 3pz -0.074725 0.011826 -0.024450 0.106911 0.124524 0.004531 2C 3px 0.002434 0.002318 0.020793 -0.013052 0.030996 -0.023054 2C 3py -0.026634 -0.018166 0.009386 0.023102 0.058441 -0.016019 2C 1dz2 -0.013512 0.000204 0.002485 0.001264 0.021762 -0.007259 2C 1dxz 0.003927 0.014014 0.004825 0.013503 -0.002317 0.010631 2C 1dyz -0.012934 0.002638 -0.002342 0.003221 0.023409 -0.004779 2C 1dx2y2 -0.003269 0.014468 0.015912 0.019981 0.006903 0.001173 2C 1dxy -0.000308 -0.002316 -0.008218 -0.002929 0.001788 0.002369 2C 2dz2 0.015491 0.015240 -0.063538 -0.080668 -0.012107 0.004547 2C 2dxz 0.064287 0.025852 -0.024294 -0.003444 -0.066380 0.037624 2C 2dyz 0.028078 0.004162 -0.056768 -0.051122 -0.015796 -0.012112 2C 2dx2y2 -0.058440 0.021926 0.046335 0.045814 0.090740 -0.006039 2C 2dxy -0.001544 0.019111 -0.041729 -0.019510 0.011967 -0.002795 2C 1f0 -0.007428 0.026517 0.013210 0.002729 0.017045 0.006842 2C 1f+1 -0.024983 -0.020575 -0.004154 0.008093 0.030511 -0.020063 2C 1f-1 0.009486 -0.020207 -0.015627 -0.017518 -0.007289 -0.014707 2C 1f+2 0.015298 -0.018186 0.002322 0.014804 -0.020832 -0.003750 2C 1f-2 0.004096 0.020610 -0.007887 -0.005917 -0.002851 0.016257 2C 1f+3 0.005996 0.029565 0.012155 0.017466 -0.001316 0.017630 2C 1f-3 -0.025272 0.015109 0.001207 0.003169 0.028833 0.006417 3C 1s 0.004402 0.000400 0.000109 -0.000586 0.001512 0.000136 3C 2s 0.010199 0.001005 0.000789 0.000073 0.003241 -0.000123 3C 3s -0.080954 -0.014502 -0.038509 -0.043991 0.006736 0.021135 3C 4s 0.035710 0.016671 0.281165 0.273740 -0.152044 -0.105723 3C 5s -0.172939 -0.175676 0.094786 -0.626560 -0.141318 -0.030276 3C 1pz -0.013532 0.003943 -0.008434 -0.009526 -0.000760 -0.000164 3C 1px -0.022012 0.005136 -0.003864 0.003080 -0.006154 -0.002557 3C 1py 0.018712 0.007806 0.008164 0.006979 0.003632 -0.004343 3C 2pz 0.209992 0.048361 0.149316 0.148737 0.033774 -0.065976 3C 2px -0.053413 -0.012636 0.142959 0.072859 -0.059741 -0.057809 3C 2py -0.200545 0.024941 -0.076837 -0.037324 0.004824 0.028792 3C 3pz -0.071816 -0.035448 0.030666 -0.073400 -0.033244 0.017795 3C 3px -0.006570 0.009389 -0.047308 -0.029436 -0.016684 -0.017699 3C 3py 0.065939 0.017291 -0.040978 0.039005 0.014472 -0.006667 3C 1dz2 -0.001837 0.001370 -0.008032 -0.005212 0.000016 -0.001048 3C 1dxz 0.000185 -0.021509 -0.009677 -0.016548 -0.003973 0.011083 3C 1dyz 0.034320 0.001378 0.002024 -0.002712 0.018713 0.004499 3C 1dx2y2 0.009806 -0.008787 -0.004413 -0.010694 0.003399 0.005586 3C 1dxy -0.004565 -0.005912 -0.012188 -0.004113 -0.001351 0.003729 3C 2dz2 0.019795 -0.014552 0.009598 0.027330 0.003854 0.011454 3C 2dxz 0.093236 -0.026560 0.019758 -0.007603 0.030645 0.023612 3C 2dyz 0.034061 0.000563 -0.041658 -0.069905 0.036725 0.021504 3C 2dx2y2 -0.056611 -0.026217 -0.005373 -0.009374 -0.017670 0.014916 3C 2dxy -0.088987 -0.005605 -0.057860 -0.013363 -0.032370 0.025798 3C 1f0 -0.030860 -0.034442 -0.015960 -0.000959 -0.014424 0.020014 3C 1f+1 -0.033175 0.025852 -0.001450 -0.006463 -0.013295 -0.021159 3C 1f-1 -0.017512 0.007401 -0.000788 -0.006756 -0.002721 -0.003083 3C 1f+2 -0.004198 0.000969 0.005498 -0.008844 0.006274 0.005146 3C 1f-2 0.030473 -0.004619 -0.009478 -0.016727 0.018963 0.005045 3C 1f+3 -0.035540 -0.044617 -0.001414 0.007567 -0.014509 0.026626 3C 1f-3 0.027914 -0.021103 -0.007296 -0.020067 0.009809 0.017910 4C 1s -0.040080 -0.000716 0.013764 0.018525 0.041733 -0.005126 4C 2s -0.063189 -0.001492 0.022784 0.030547 0.062740 -0.007548 4C 3s 0.196085 0.009809 -0.145512 -0.158877 0.033246 -0.031420 4C 4s 1.051753 0.024479 -0.106084 -0.285636 -2.244751 0.406109 4C 5s -0.118614 0.023704 -0.100895 -0.160687 -0.230502 0.002958 4C 1pz 0.104388 0.004003 -0.040285 -0.038788 -0.083751 0.007370 4C 1px 0.024624 -0.002383 0.028424 -0.038586 -0.044447 0.009690 4C 1py 0.068123 -0.000749 -0.012099 -0.037881 -0.064781 0.008129 4C 2pz 0.626384 -0.061829 -0.375306 -0.368264 -0.909653 0.045089 4C 2px 0.030773 0.288388 0.081695 -0.015081 -0.078187 0.227470 4C 2py 0.370018 0.098493 -0.263036 -0.331698 -0.555791 0.155871 4C 3pz -0.127607 -0.012574 -0.047068 0.363233 0.369838 -0.023769 4C 3px -0.042836 0.024212 0.099483 -0.045425 -0.011017 -0.055959 4C 3py -0.085968 0.026295 -0.009443 0.184275 0.226851 -0.045012 4C 1dz2 -0.095146 0.004485 0.033990 0.077989 0.107333 -0.009756 4C 1dxz -0.173837 -0.008638 0.086613 0.073323 0.178204 -0.034200 4C 1dyz 0.028730 -0.013738 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0.003343 0.006328 0.003585 2C 1f-1 -0.010013 -0.011929 0.008378 0.011279 -0.010879 -0.003540 2C 1f+2 0.003647 -0.002388 0.001544 -0.011508 0.012053 0.003557 2C 1f-2 -0.013278 0.007571 -0.014103 -0.016542 0.011314 -0.011304 2C 1f+3 0.012082 -0.004401 -0.009641 0.009248 0.027910 -0.000991 2C 1f-3 0.004648 0.009984 -0.008543 -0.011994 -0.000446 0.005614 3C 1s -0.000607 0.000413 -0.001310 -0.000595 -0.000742 0.000461 3C 2s -0.000873 0.000296 -0.000907 -0.003278 -0.000973 -0.000701 3C 3s -0.057212 0.049627 -0.074676 0.049168 -0.027207 0.070343 3C 4s 0.322976 -0.324331 0.501004 -0.141845 0.030664 -0.491044 3C 5s 0.355025 -0.184159 -0.443878 0.863574 -0.395212 0.324973 3C 1pz 0.004728 -0.002832 -0.006870 0.004195 -0.000408 0.009850 3C 1px 0.001476 0.001120 0.000628 0.001832 0.009199 0.003412 3C 1py 0.004256 -0.005146 0.005845 -0.012841 -0.006105 -0.005751 3C 2pz 0.152349 -0.135779 0.171900 -0.019103 0.060557 -0.238162 3C 2px 0.101828 -0.082795 0.062969 0.007588 0.022613 -0.158346 3C 2py -0.139959 0.232370 -0.235896 0.193201 0.050237 0.241278 3C 3pz 0.075338 -0.024520 0.004383 0.039530 -0.043030 0.023181 3C 3px 0.022599 0.000866 0.075204 0.070351 0.025765 0.096840 3C 3py -0.066070 0.008628 0.033025 -0.083109 0.013661 -0.011824 3C 1dz2 -0.004083 -0.004815 0.000105 -0.009739 -0.005764 0.005683 3C 1dxz -0.004902 -0.011557 -0.002910 -0.004675 -0.016659 0.000314 3C 1dyz -0.009587 0.007695 -0.013271 -0.002618 -0.013328 0.005382 3C 1dx2y2 -0.013482 0.000210 -0.006732 -0.013392 -0.013209 0.004810 3C 1dxy -0.022029 0.007943 0.004286 -0.019923 -0.002229 0.009566 3C 2dz2 -0.008906 0.025176 0.010918 0.020801 0.041142 -0.023635 3C 2dxz 0.001742 -0.007845 0.023913 -0.029106 -0.030141 -0.053590 3C 2dyz -0.059283 0.052487 -0.082083 0.046246 -0.036131 0.088015 3C 2dx2y2 -0.043731 0.062379 -0.048539 0.061833 -0.002538 0.037211 3C 2dxy -0.027269 0.050994 -0.032649 -0.006938 0.025856 0.050497 3C 1f0 -0.032279 0.020508 -0.004507 -0.005437 0.008796 0.003905 3C 1f+1 0.034462 -0.024301 0.012256 -0.007139 -0.000495 0.004823 3C 1f-1 0.013126 -0.010851 -0.004631 0.007932 -0.010691 0.005798 3C 1f+2 0.008843 0.002422 -0.020274 0.026077 -0.017171 0.002121 3C 1f-2 -0.025155 0.011587 -0.022966 0.000693 -0.015855 0.013278 3C 1f+3 -0.022725 0.014198 -0.005326 0.012684 -0.004222 -0.010885 3C 1f-3 -0.016832 -0.001838 -0.016130 -0.000804 -0.034446 -0.003562 4C 1s -0.013699 -0.002910 -0.010034 -0.016805 -0.010547 0.015733 4C 2s -0.021447 -0.004679 -0.016956 -0.026117 -0.016504 0.026532 4C 3s -0.051500 0.018199 -0.005484 0.009369 0.015452 -0.022424 4C 4s 0.974918 -0.039009 0.646790 0.792886 0.478898 -0.953632 4C 5s -0.090928 -0.045679 0.209239 0.489666 -0.018255 -0.151138 4C 1pz 0.053420 0.030644 0.024890 0.040257 0.028950 -0.020446 4C 1px -0.022883 -0.032957 0.022875 0.001763 -0.004880 -0.030798 4C 1py 0.020009 0.003759 0.025091 0.023222 0.010956 -0.023474 4C 2pz 0.199406 -0.213904 0.119849 0.422315 0.149085 -0.515925 4C 2px -0.176682 -0.057419 0.204501 0.142504 0.098232 -0.189742 4C 2py 0.007143 -0.039218 0.133458 0.189914 0.073697 -0.376837 4C 3pz -0.335603 -0.180439 -0.422116 -0.443582 0.014695 0.210712 4C 3px -0.327040 0.043490 -0.033606 0.195879 -0.338373 0.035598 4C 3py -0.312682 -0.112370 -0.242841 -0.058095 -0.063912 0.143684 4C 1dz2 -0.026267 -0.009376 -0.045203 -0.020391 -0.022215 0.049211 4C 1dxz -0.068149 -0.065456 -0.015178 -0.081500 -0.023405 0.059135 4C 1dyz -0.006380 -0.015100 0.017342 -0.010886 -0.007464 -0.019494 4C 1dx2y2 0.092006 -0.018005 0.088303 0.146237 0.081549 -0.100270 4C 1dxy 0.088492 0.035147 0.037631 0.052839 0.057769 -0.087333 4C 2dz2 0.064794 0.109972 0.011881 -0.105584 -0.132288 0.096831 4C 2dxz -0.054328 0.066242 -0.053838 -0.200094 0.037502 0.098248 4C 2dyz 0.098465 0.027497 0.069811 0.017666 0.026438 0.113705 4C 2dx2y2 0.014589 -0.054760 0.058942 0.103046 0.045828 -0.194639 4C 2dxy 0.064002 0.070303 -0.027046 0.033880 0.127619 -0.091272 4C 1f0 -0.038979 0.051836 -0.044665 -0.080606 -0.034134 0.001516 4C 1f+1 -0.073802 -0.001244 -0.021583 -0.127108 -0.092192 0.067817 4C 1f-1 -0.074916 -0.056043 0.004410 -0.016482 -0.039543 0.022911 4C 1f+2 0.043736 -0.011759 0.049933 0.088204 0.019158 -0.046689 4C 1f-2 0.098695 -0.004430 -0.009097 0.040447 0.041953 0.001984 4C 1f+3 0.052381 0.112077 -0.025601 -0.048833 -0.046196 -0.030801 4C 1f-3 -0.037302 -0.035988 -0.037046 0.008433 -0.018594 0.073087 5C 1s 0.012912 -0.002035 0.002030 0.017058 0.011634 0.010508 5C 2s 0.020056 -0.003100 0.003523 0.026400 0.018053 0.017599 5C 3s 0.084451 -0.013062 0.054772 0.002315 0.003191 -0.048183 5C 4s -1.101093 0.069517 -0.374637 -0.838802 -0.632034 -0.490344 5C 5s -0.006655 -0.036544 0.375374 -0.470266 0.067104 -0.195408 5C 1pz -0.032217 0.015987 -0.021199 -0.025239 -0.021508 -0.002705 5C 1px -0.012739 0.006895 0.005453 -0.021832 -0.002893 -0.011311 5C 1py 0.038231 -0.018528 0.023168 0.031544 0.022656 0.005284 5C 2pz -0.058016 -0.203751 0.093990 -0.322660 -0.158324 -0.335898 5C 2px -0.082919 -0.186980 0.311581 -0.258473 -0.108645 -0.317603 5C 2py 0.090546 0.163177 -0.167578 0.320938 0.122121 0.461431 5C 3pz 0.236949 -0.073590 0.040273 0.350092 -0.063399 0.067591 5C 3px 0.237989 -0.048969 0.110943 -0.147691 0.255618 -0.006576 5C 3py -0.340551 0.135836 -0.106282 -0.269139 0.102501 -0.093076 5C 1dz2 0.030744 -0.000533 -0.011227 0.041760 0.030635 0.043467 5C 1dxz 0.093614 -0.065390 0.042697 0.069403 0.031464 0.050684 5C 1dyz 0.034043 0.009029 0.014568 0.052435 0.028792 0.032918 5C 1dx2y2 -0.097745 0.008534 -0.005279 -0.134217 -0.097067 -0.067696 5C 1dxy 0.010918 -0.023621 -0.005001 -0.057138 -0.008378 -0.001571 5C 2dz2 0.038975 0.092692 -0.018902 0.119898 0.132507 0.023565 5C 2dxz 0.023818 0.025670 -0.047475 0.179685 0.043742 0.126229 5C 2dyz 0.132928 -0.112508 0.096348 0.045397 -0.021978 -0.114077 5C 2dx2y2 -0.049137 -0.070000 0.053029 -0.090931 -0.125875 -0.231917 5C 2dxy 0.081447 -0.096726 0.131719 -0.098713 0.053528 -0.088650 5C 1f0 -0.051455 0.073385 -0.034402 0.068470 0.010945 -0.007614 5C 1f+1 0.125647 -0.004902 0.031414 0.118059 0.107144 0.035438 5C 1f-1 0.015408 -0.004515 0.005813 0.002401 -0.004521 0.015339 5C 1f+2 -0.010122 -0.032775 -0.001125 -0.076368 -0.041866 0.018037 5C 1f-2 -0.067399 0.043212 -0.024376 -0.071950 -0.027336 -0.029934 5C 1f+3 -0.020663 0.044611 -0.019408 0.064664 0.061593 0.030939 5C 1f-3 -0.090224 0.077052 -0.023809 -0.005367 0.000241 -0.055258 6C 1s 0.010396 0.002471 0.001144 -0.017105 -0.011888 0.011877 6C 2s 0.016500 0.003845 0.002188 -0.026458 -0.018493 0.019780 6C 3s 0.062843 0.020798 0.047146 -0.004685 -0.000652 -0.042107 6C 4s -0.892438 -0.132770 -0.309097 0.854218 0.635876 -0.596965 6C 5s 0.005577 0.094012 0.372169 0.469993 -0.075807 -0.206236 6C 1pz 0.029310 0.019447 0.017481 -0.024819 -0.021690 0.003535 6C 1px 0.005723 0.005626 -0.007304 -0.022794 -0.004305 0.019190 6C 1py -0.033787 -0.022244 -0.018801 0.031251 0.023173 -0.007415 6C 2pz 0.045038 -0.210569 -0.064333 -0.324261 -0.159342 0.325138 6C 2px 0.085266 -0.236428 -0.284013 -0.260654 -0.110381 0.378342 6C 2py -0.040707 0.184035 0.148400 0.323894 0.123471 -0.467780 6C 3pz -0.251227 -0.079992 -0.028284 0.346148 -0.063130 -0.061973 6C 3px -0.212625 -0.071208 -0.097831 -0.144640 0.259862 -0.003285 6C 3py 0.346343 0.152479 0.080728 -0.264470 0.101310 0.100206 6C 1dz2 0.003346 -0.000369 -0.015005 -0.042408 -0.031720 0.051964 6C 1dxz 0.097295 0.070781 0.030547 -0.069344 -0.031968 0.055934 6C 1dyz 0.027833 -0.006174 0.014349 -0.052120 -0.028834 0.032935 6C 1dx2y2 -0.082036 -0.010623 0.000050 0.135407 0.099217 -0.080872 6C 1dxy 0.030517 0.021858 -0.006539 0.055469 0.007377 0.005026 6C 2dz2 0.014550 -0.094732 -0.008368 -0.120503 -0.132977 0.028535 6C 2dxz 0.037722 -0.031420 -0.042322 -0.180958 -0.045099 0.124808 6C 2dyz 0.099313 0.127102 0.072083 -0.046673 0.022811 -0.111775 6C 2dx2y2 -0.032745 0.078374 0.047651 0.092113 0.127211 -0.260223 6C 2dxy 0.106991 0.113050 0.115386 0.098980 -0.052699 -0.072067 6C 1f0 0.075002 0.076157 0.024262 0.067693 0.010256 0.016751 6C 1f+1 -0.149276 -0.009389 -0.031032 0.119499 0.108310 -0.041451 6C 1f-1 -0.029419 -0.004420 -0.006323 0.002125 -0.004788 -0.015123 6C 1f+2 0.006240 -0.030310 0.005857 -0.076337 -0.042108 -0.023039 6C 1f-2 0.057558 0.045378 0.015281 -0.071669 -0.027364 0.032902 6C 1f+3 0.064843 0.045785 0.017874 0.064525 0.062010 -0.038616 6C 1f-3 0.075063 0.080593 0.007855 -0.006728 -0.000701 0.067566 7C 1s -0.015382 0.001373 -0.010819 0.016690 0.010790 0.017965 7C 2s -0.023751 0.002098 -0.018158 0.025914 0.016924 0.030102 7C 3s -0.070604 -0.018260 -0.006256 -0.007138 -0.018078 -0.020380 7C 4s 1.126854 0.130842 0.671899 -0.796850 -0.480939 -1.085418 7C 5s -0.095850 0.077131 0.205025 -0.486478 0.025482 -0.180520 7C 1pz -0.056329 0.026746 -0.030312 0.039505 0.029398 0.023042 7C 1px 0.018800 -0.036580 -0.018252 0.002885 -0.003621 0.041115 7C 1py -0.023280 -0.000163 -0.026181 0.023212 0.011706 0.028774 7C 2pz -0.197105 -0.227642 -0.090772 0.419634 0.149754 0.543306 7C 2px 0.161419 -0.090805 -0.195997 0.143554 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688 689 6.57021 6.57315 6.58206 6.60485 6.60622 6.65664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000611 -0.000303 0.000291 -0.000135 -0.000146 -0.000257 0Cr 2s -0.003549 -0.001172 0.002900 -0.002222 -0.001089 -0.001336 0Cr 3s -0.014874 -0.006468 0.008892 -0.005691 -0.003968 -0.006030 0Cr 4s 0.067570 0.016419 -0.067087 0.033712 0.015233 0.022573 0Cr 5s -0.587961 -0.000264 0.746415 -0.118147 -0.007097 -0.134687 0Cr 6s 0.319942 -0.035149 -0.496533 -0.091609 -0.075318 0.036458 0Cr 1pz 0.003640 0.001650 0.003481 -0.000620 0.000452 0.006707 0Cr 1px 0.003179 -0.000159 -0.002594 -0.002164 0.000492 0.006054 0Cr 1py -0.000203 0.001511 -0.002047 -0.000061 0.000291 -0.020172 0Cr 2pz -0.020961 -0.006715 -0.015857 0.006107 0.002088 -0.032204 0Cr 2px -0.012028 -0.000385 0.003661 0.008412 -0.001942 -0.028975 0Cr 2py 0.002226 -0.002794 0.008549 -0.000997 -0.003168 0.098150 0Cr 3pz 0.121241 -0.009052 0.040284 -0.074641 -0.095382 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0.010807 -0.013321 -0.005913 0.036718 1Cr 1f-3 -0.002628 0.009083 0.006184 -0.006076 -0.000362 -0.019352 2C 1s -0.000839 0.000004 -0.000087 -0.000347 0.000007 0.000648 2C 2s -0.002049 0.000693 -0.000378 0.000513 0.000584 -0.000505 2C 3s -0.020577 -0.031013 -0.016086 -0.054746 -0.030967 0.117678 2C 4s 0.068852 0.057893 0.069825 0.292764 0.144502 -0.692995 2C 5s 0.009408 -0.769830 0.187632 -0.596440 -0.168350 0.373090 2C 1pz 0.004851 -0.001715 0.000287 -0.005377 -0.005573 0.011457 2C 1px 0.003834 0.000417 0.001659 0.002896 0.000081 0.000366 2C 1py 0.004124 0.003555 0.000684 -0.004969 -0.000734 0.010189 2C 2pz -0.100639 -0.027902 0.016379 0.071741 0.076767 -0.442928 2C 2px -0.019181 0.021703 0.008079 0.008292 0.030092 -0.095316 2C 2py 0.104663 0.026793 0.076573 0.184094 0.038613 -0.195182 2C 3pz 0.040920 -0.133163 0.025939 -0.051719 -0.005965 0.017967 2C 3px 0.071557 0.039558 0.018797 0.049067 0.058018 -0.015440 2C 3py 0.029746 -0.001137 0.032542 -0.065088 0.005501 -0.020106 2C 1dz2 0.015249 0.002760 0.009302 0.011761 0.000005 -0.008767 2C 1dxz 0.005470 -0.007047 0.004357 0.001400 -0.012327 0.003226 2C 1dyz 0.012092 -0.001831 0.005759 0.002610 0.001792 -0.010950 2C 1dx2y2 0.020808 0.003780 0.007139 0.020533 -0.007202 0.014685 2C 1dxy -0.002770 -0.001975 -0.001670 -0.005735 -0.001650 -0.003825 2C 2dz2 -0.023269 0.002408 -0.005784 0.015832 0.022862 -0.108424 2C 2dxz -0.034158 0.001484 0.008564 -0.010368 0.001574 -0.020770 2C 2dyz 0.023662 0.007589 0.028157 0.070447 0.021917 -0.110909 2C 2dx2y2 0.034798 0.027393 0.011436 0.005567 -0.006812 0.066504 2C 2dxy -0.019104 -0.001802 -0.002527 -0.002228 0.007448 -0.029842 2C 1f0 0.014018 0.023987 0.003365 0.012153 -0.001715 0.005922 2C 1f+1 0.012440 -0.011793 0.002289 0.012627 0.002530 0.001067 2C 1f-1 0.005791 0.001902 -0.002317 0.010962 0.017000 -0.021200 2C 1f+2 -0.013472 -0.021902 -0.001359 -0.009285 -0.002913 0.018109 2C 1f-2 -0.011280 -0.006595 0.007202 -0.007688 -0.014242 -0.009886 2C 1f+3 0.004555 -0.004088 0.014636 0.001032 -0.021638 0.008414 2C 1f-3 -0.002226 -0.002639 0.002230 -0.005054 -0.007415 -0.001257 3C 1s -0.001159 0.000220 -0.000129 -0.000698 -0.000363 -0.002684 3C 2s -0.002123 -0.000025 -0.000769 0.000031 0.000160 0.001730 3C 3s -0.036187 0.009731 -0.009393 -0.057015 -0.042353 -0.425413 3C 4s 0.258209 0.035613 0.110839 0.377730 0.228418 2.446823 3C 5s 0.011464 0.438640 0.413773 -0.536427 -0.680611 -0.686807 3C 1pz 0.002728 0.000985 0.001811 -0.001912 -0.007641 -0.035025 3C 1px 0.002055 -0.003405 -0.000894 0.001376 0.003992 -0.018627 3C 1py 0.004268 0.001398 0.001258 0.011178 0.004042 0.043852 3C 2pz -0.021447 0.044702 0.027791 0.056710 0.044638 1.059922 3C 2px 0.021360 -0.014604 0.039720 0.093140 0.072716 0.686634 3C 2py -0.130392 -0.051592 -0.081168 -0.200904 -0.025838 -1.282138 3C 3pz 0.051787 0.080317 0.041824 -0.014154 -0.057594 0.017819 3C 3px 0.089555 -0.046886 0.031350 0.020181 0.063084 0.055668 3C 3py -0.007149 -0.035719 -0.052298 0.081487 0.063270 -0.062288 3C 1dz2 0.007466 -0.001115 0.003366 0.007190 -0.003701 -0.005404 3C 1dxz 0.012922 0.004260 0.010850 0.005659 -0.017167 0.015877 3C 1dyz -0.017347 0.003765 -0.007399 -0.011041 -0.005263 -0.049386 3C 1dx2y2 0.006588 -0.002141 -0.000763 0.006152 -0.004155 -0.031271 3C 1dxy 0.008103 -0.009153 -0.004096 0.011593 0.006770 -0.034883 3C 2dz2 -0.031872 -0.000074 -0.013676 -0.025158 0.004638 0.021345 3C 2dxz -0.005239 0.004410 0.020174 0.010468 -0.000361 0.174241 3C 2dyz -0.028682 0.007279 -0.015749 -0.063889 -0.037365 -0.505923 3C 2dx2y2 -0.029622 -0.024111 -0.008270 -0.032747 0.008028 -0.210360 3C 2dxy 0.004984 -0.024392 -0.012554 -0.019123 -0.003090 -0.246565 3C 1f0 0.003272 -0.020888 -0.001923 0.000680 -0.002220 -0.038506 3C 1f+1 0.012634 0.008372 -0.002469 0.011428 0.006659 0.008383 3C 1f-1 0.001438 0.013259 0.002464 -0.004813 -0.008564 -0.024126 3C 1f+2 -0.019684 0.020138 0.007539 -0.019458 -0.022502 -0.042461 3C 1f-2 -0.014309 0.001620 0.001737 -0.014024 -0.014535 -0.066113 3C 1f+3 -0.003091 -0.005602 0.013435 -0.006630 -0.017810 0.035497 3C 1f-3 -0.000887 0.011111 0.017601 -0.005319 -0.027433 -0.009578 4C 1s 0.020313 -0.000174 0.006732 -0.003867 -0.003176 -0.002776 4C 2s 0.032282 -0.000354 0.010193 -0.006676 -0.004985 -0.003833 4C 3s 0.040430 0.001768 0.035465 0.047400 0.006169 -0.209814 4C 4s -1.301773 -0.010219 -0.498286 0.030365 0.140483 1.255269 4C 5s -0.266490 0.184957 -0.112266 0.270929 0.081880 0.025564 4C 1pz -0.041118 0.027829 -0.038804 0.009166 0.024705 0.035138 4C 1px -0.043103 -0.081190 0.055651 -0.029281 -0.060956 0.006148 4C 1py -0.036800 -0.015774 0.002868 0.000812 -0.012271 0.010155 4C 2pz -0.335549 0.078848 -0.175256 0.233191 0.264950 -0.158017 4C 2px -0.239078 -0.180902 0.239192 -0.181721 -0.282663 0.022045 4C 2py -0.308157 -0.046681 0.008162 0.147082 -0.016384 -0.156086 4C 3pz 0.139551 -0.255090 0.138280 -0.192373 0.047141 0.051040 4C 3px 0.018780 0.037502 -0.029638 -0.052671 -0.004197 0.001487 4C 3py 0.159710 -0.121196 0.102051 -0.034145 -0.005079 0.104018 4C 1dz2 0.078021 0.045193 -0.003153 -0.003818 0.016995 0.006948 4C 1dxz 0.077523 -0.082103 0.083269 -0.038587 -0.061515 -0.014251 4C 1dyz -0.014003 -0.012407 -0.007651 0.010810 0.007456 -0.007719 4C 1dx2y2 -0.135476 -0.006275 -0.056833 0.030435 0.035590 0.050069 4C 1dxy -0.113675 -0.031317 0.021271 -0.018210 -0.043432 0.019161 4C 2dz2 0.047612 0.035637 -0.036249 -0.119424 0.029948 0.109538 4C 2dxz 0.066091 -0.002687 0.051634 -0.123956 -0.052471 0.034606 4C 2dyz 0.029426 -0.009715 -0.020513 -0.003789 -0.039453 0.235423 4C 2dx2y2 -0.243020 -0.036503 -0.101923 -0.003671 0.087473 -0.002605 4C 2dxy -0.172108 0.016805 0.003554 -0.063849 -0.048305 0.098288 4C 1f0 0.003916 0.012468 0.024327 -0.069039 -0.030173 -0.026090 4C 1f+1 0.083523 -0.013136 0.002670 -0.022377 0.037842 -0.057461 4C 1f-1 0.059185 -0.007602 0.000487 0.019808 0.024917 -0.012214 4C 1f+2 -0.077972 0.011325 -0.066717 0.009921 0.065488 0.029482 4C 1f-2 0.014105 0.023536 0.023437 -0.002560 -0.015961 0.028862 4C 1f+3 -0.048484 0.052111 -0.019067 -0.025691 0.005726 -0.039739 4C 1f-3 0.126769 0.038214 0.027487 0.024043 -0.016142 0.013449 5C 1s 0.015782 -0.002995 0.008530 -0.003276 -0.001884 0.009696 5C 2s 0.024849 -0.004845 0.013003 -0.005834 -0.002816 0.009946 5C 3s 0.083999 0.000660 0.071871 0.070481 0.000908 0.890096 5C 4s -1.275691 0.209214 -0.776613 -0.120884 0.073436 -4.933572 5C 5s -0.267345 -0.087265 -0.284035 0.223196 0.209500 -0.130448 5C 1pz -0.025989 -0.019188 -0.036118 0.008513 0.029277 -0.060924 5C 1px -0.038566 0.060052 0.038762 -0.038349 -0.077077 -0.048605 5C 1py 0.034178 0.008973 0.032996 -0.010398 -0.016596 0.077126 5C 2pz -0.079918 0.039991 -0.182545 0.199809 0.253580 0.387258 5C 2px -0.313083 0.133077 0.177700 -0.209194 -0.301518 0.234320 5C 2py 0.194752 -0.082331 0.161319 -0.297256 -0.158661 -0.500149 5C 3pz 0.047680 0.119940 0.130251 -0.137571 -0.088283 -0.089560 5C 3px 0.038901 0.016404 -0.035731 -0.065000 -0.054638 0.003884 5C 3py -0.175920 -0.160566 -0.195820 0.078510 0.153801 0.184014 5C 1dz2 0.079624 -0.043514 0.022673 -0.005847 0.015866 0.068899 5C 1dxz 0.079507 0.035930 0.066795 -0.025178 -0.042158 0.077783 5C 1dyz 0.031140 0.011240 0.047887 -0.025292 -0.039830 0.060762 5C 1dx2y2 -0.123110 0.045187 -0.036051 -0.009964 -0.021746 -0.141250 5C 1dxy 0.001272 -0.026888 -0.075925 0.048403 0.082465 -0.042171 5C 2dz2 0.041887 -0.049697 0.017048 -0.070630 0.062790 0.242367 5C 2dxz 0.040045 -0.025734 0.045459 -0.119035 -0.012502 -0.171558 5C 2dyz 0.091528 0.010150 0.123556 0.064900 -0.034252 0.910404 5C 2dx2y2 -0.245502 0.049847 -0.062035 -0.054515 0.018163 0.066488 5C 2dxy 0.044690 0.061534 -0.069138 0.124687 0.085121 0.420697 5C 1f0 -0.036641 -0.017650 0.039649 -0.061875 -0.047662 0.043504 5C 1f+1 0.039186 0.011576 -0.006709 -0.015271 0.045097 0.114960 5C 1f-1 0.001155 0.014483 0.002826 0.027311 -0.009993 -0.016636 5C 1f+2 0.017107 -0.006300 -0.028562 0.023818 0.036111 -0.056698 5C 1f-2 -0.057811 -0.009328 -0.053029 0.017895 0.011214 -0.104161 5C 1f+3 0.082547 -0.064785 0.040576 0.005848 -0.006012 0.111677 5C 1f-3 -0.122328 -0.006279 -0.050809 -0.029845 0.029988 -0.080030 6C 1s -0.014044 -0.002658 -0.009309 -0.003568 -0.002406 -0.009705 6C 2s -0.021952 -0.004351 -0.014323 -0.006266 -0.003585 -0.009963 6C 3s -0.090340 0.006018 -0.071290 0.063019 -0.012760 -0.889777 6C 4s 1.187536 0.166437 0.831571 -0.068461 0.169407 4.932534 6C 5s 0.227131 -0.096815 0.287477 0.233313 0.223055 0.124741 6C 1pz -0.025808 0.020387 -0.034977 -0.009939 -0.031047 -0.060503 6C 1px -0.035874 -0.061090 0.033503 0.039393 0.076855 -0.049940 6C 1py 0.033447 -0.010069 0.032518 0.011814 0.018645 0.076900 6C 2pz -0.025011 -0.030248 -0.198912 -0.202045 -0.255433 0.390400 6C 2px -0.258121 -0.138334 0.133860 0.212534 0.301951 0.229071 6C 2py 0.118410 0.077147 0.188820 0.298786 0.160495 -0.502361 6C 3pz 0.037893 -0.128011 0.126094 0.141633 0.090405 -0.090798 6C 3px 0.040587 -0.016725 -0.038401 0.064528 0.054591 0.004816 6C 3py -0.161810 0.162823 -0.194057 -0.084983 -0.159377 0.185400 6C 1dz2 -0.071682 -0.043467 -0.027609 -0.006438 0.013085 -0.069150 6C 1dxz -0.071801 0.037510 -0.068431 -0.028449 -0.045428 -0.077394 6C 1dyz -0.026037 0.013342 -0.048599 -0.026967 -0.042048 -0.060369 6C 1dx2y2 0.111436 0.042396 0.043608 -0.008152 -0.017447 0.141720 6C 1dxy -0.001519 -0.029924 0.071692 0.050034 0.084776 0.041139 6C 2dz2 -0.037209 -0.043617 -0.019307 -0.071892 0.058914 -0.243190 6C 2dxz -0.019933 -0.021966 -0.052260 -0.119488 -0.011881 0.172172 6C 2dyz -0.108239 0.016039 -0.115544 0.056689 -0.048851 -0.909322 6C 2dx2y2 0.206822 0.051293 0.084662 -0.051677 0.023596 -0.065565 6C 2dxy -0.060790 0.060350 0.070739 0.122094 0.081383 -0.422231 6C 1f0 -0.036195 0.013890 0.035924 0.061868 0.048729 0.042200 6C 1f+1 0.034604 -0.015712 -0.003427 0.016616 -0.043700 0.115647 6C 1f-1 -0.001122 -0.014401 0.004292 -0.026867 0.009862 -0.016115 6C 1f+2 0.013973 0.009964 -0.025052 -0.024325 -0.037098 -0.055049 6C 1f-2 -0.052901 0.011425 -0.054169 -0.020136 -0.014231 -0.104510 6C 1f+3 0.075768 0.063155 0.044728 -0.005087 0.010027 0.112791 6C 1f-3 -0.113131 0.004436 -0.056077 0.027162 -0.033969 -0.078894 7C 1s -0.017754 -0.001030 -0.007878 -0.004109 -0.003627 0.002821 7C 2s -0.027960 -0.001698 -0.012154 -0.007044 -0.005678 0.003909 7C 3s -0.043153 -0.004117 -0.035987 0.044056 -0.000352 0.209471 7C 4s 1.143452 0.065182 0.581305 0.059153 0.196981 -1.256382 7C 5s 0.228071 0.200872 0.120594 0.276660 0.089813 -0.025839 7C 1pz -0.036809 -0.029690 -0.040259 -0.010547 -0.026355 0.035237 7C 1px -0.040645 0.078889 0.052283 0.030958 0.061353 0.006042 7C 1py -0.033420 0.013963 0.000909 -0.000882 0.011502 0.010191 7C 2pz -0.249995 -0.090303 -0.207775 -0.238044 -0.271491 -0.155608 7C 2px -0.212597 0.164462 0.213153 0.186589 0.283839 0.020001 7C 2py -0.248739 0.036261 -0.019864 -0.147294 0.012799 -0.155366 7C 3pz 0.095762 0.263496 0.155185 0.198578 -0.043352 0.050354 7C 3px 0.016242 -0.034100 -0.028114 0.051348 0.003139 0.000365 7C 3py 0.132110 0.124121 0.115573 0.038630 0.010294 0.103290 7C 1dz2 -0.071342 0.042345 -0.000592 -0.003611 0.015354 -0.006964 7C 1dxz -0.065147 -0.084404 -0.087199 -0.041942 -0.064668 0.014707 7C 1dyz 0.011227 -0.012670 0.008582 0.010670 0.008227 0.007803 7C 1dx2y2 0.118992 0.000806 0.063505 0.032060 0.039449 -0.050218 7C 1dxy 0.100949 -0.025666 -0.012622 -0.017667 -0.042228 -0.019455 7C 2dz2 -0.033941 0.031331 0.031510 -0.117116 0.032600 -0.109474 7C 2dxz -0.049552 -0.005917 -0.054614 -0.125200 -0.054067 -0.033136 7C 2dyz -0.012180 -0.004101 0.011743 -0.002161 -0.035327 -0.234789 7C 2dx2y2 0.211660 -0.030062 0.116340 -0.000345 0.094831 0.002426 7C 2dxy 0.157686 0.026595 0.009085 -0.061135 -0.044198 -0.098207 7C 1f0 0.003738 -0.010191 0.021293 0.068862 0.031048 -0.026086 7C 1f+1 0.072431 0.020249 0.008738 0.023603 -0.036725 -0.057772 7C 1f-1 0.055848 0.010294 0.003957 -0.018916 -0.024135 -0.012275 7C 1f+2 -0.069280 -0.014256 -0.068930 -0.011706 -0.068848 0.029556 7C 1f-2 0.013638 -0.025543 0.022501 0.002513 0.017277 0.028881 7C 1f+3 -0.042335 -0.050705 -0.023591 0.023854 -0.006925 -0.039555 7C 1f-3 0.115913 -0.035334 0.033828 -0.023054 0.019784 0.013400 8C 1s 0.001242 0.000216 0.000127 -0.000684 -0.000314 0.002708 8C 2s 0.002023 -0.000045 0.000813 0.000034 0.000187 -0.001706 8C 3s 0.047415 0.008449 0.007129 -0.054177 -0.036777 0.425826 8C 4s -0.338503 0.042436 -0.088873 0.360191 0.194550 -2.450205 8C 5s 0.047544 0.454528 -0.395643 -0.546134 -0.682384 0.698289 8C 1pz 0.001075 -0.000792 0.002322 0.001779 0.007301 -0.035160 8C 1px 0.001480 0.003388 -0.000475 -0.001505 -0.004214 -0.018350 8C 1py 0.005176 -0.001219 0.001280 -0.010821 -0.003431 0.043970 8C 2pz 0.016706 -0.053039 0.010252 -0.049445 -0.033072 1.059906 8C 2px 0.045774 0.009878 0.031332 -0.088212 -0.064141 0.687507 8C 2py -0.169027 0.051851 -0.068685 0.191192 0.007247 -1.282015 8C 3pz 0.048920 -0.079928 0.040587 0.015567 0.059655 0.017056 8C 3px 0.075197 0.045992 0.043224 -0.017927 -0.059784 0.056100 8C 3py -0.004258 0.038796 -0.048189 -0.083506 -0.065113 -0.061537 8C 1dz2 -0.006467 -0.001607 -0.004036 0.007059 -0.003857 0.005339 8C 1dxz -0.012725 0.003756 -0.010653 0.005402 -0.017849 -0.015370 8C 1dyz 0.018122 0.003544 0.007535 -0.010536 -0.004274 0.049761 8C 1dx2y2 -0.005735 -0.003053 0.000120 0.006399 -0.003965 0.031376 8C 1dxy -0.006617 -0.010137 0.002461 0.011881 0.007006 0.034411 8C 2dz2 0.027836 0.001968 0.016383 -0.024565 0.005268 -0.021576 8C 2dxz -0.003364 0.004715 -0.016159 0.009339 -0.002950 -0.173458 8C 2dyz 0.042685 0.005168 0.011770 -0.060788 -0.030909 0.506823 8C 2dx2y2 0.035593 -0.023495 0.005921 -0.030922 0.010951 0.210560 8C 2dxy 0.003346 -0.025964 0.008671 -0.016761 -0.000410 0.245704 8C 1f0 0.002329 0.021242 -0.001119 -0.001368 0.002001 -0.038197 8C 1f+1 0.012074 -0.007861 -0.001719 -0.011125 -0.006552 0.008547 8C 1f-1 0.000670 -0.013085 0.002282 0.004909 0.008268 -0.024503 8C 1f+2 -0.019925 -0.020798 0.005915 0.019455 0.021772 -0.043296 8C 1f-2 -0.016716 -0.001411 0.001881 0.013617 0.013643 -0.066224 8C 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35O 1dxz -0.120568 0.134843 -0.227104 -0.160988 0.180348 0.079828 35O 1dyz -0.076068 0.167041 -0.063223 0.014939 0.098926 -0.033827 35O 1dx2y2 -0.233324 -0.191762 -0.225104 -0.247073 0.160558 0.186344 35O 1dxy 0.249512 0.166531 0.255964 0.186392 -0.229745 0.007462 35O 2dz2 -0.010931 -0.100739 0.037417 0.118411 -0.101124 0.069925 35O 2dxz 0.158241 0.028897 0.254510 0.203618 -0.164121 -0.173501 35O 2dyz 0.069874 -0.074165 0.054784 -0.005904 -0.073751 -0.016389 35O 2dx2y2 0.307049 0.154287 0.276483 0.303425 -0.260697 -0.181755 35O 2dxy -0.259623 -0.141124 -0.318076 -0.235703 0.310471 -0.019450 35O 1f0 -0.038375 -0.092033 -0.055495 -0.052353 0.034835 0.090152 35O 1f+1 0.001629 0.068054 0.017307 0.035255 0.012350 -0.010089 35O 1f-1 0.056083 0.037425 0.052103 0.058225 -0.062107 -0.019253 35O 1f+2 0.076603 0.087646 0.098073 0.090318 -0.043709 -0.069439 35O 1f-2 0.034791 0.082278 0.045082 0.026859 0.012404 -0.084475 35O 1f+3 -0.178635 -0.009025 -0.190315 -0.175582 0.231228 0.034740 35O 1f-3 0.038879 0.074247 0.052942 0.047530 -0.068554 0.016061 702 703 704 705 706 707 6.89024 6.90070 6.92364 6.93126 7.02455 7.03802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.006474 -0.000057 -0.000233 -0.000760 -0.000038 -0.007163 0Cr 2s -0.036499 -0.000469 -0.000937 -0.006163 -0.000377 -0.021105 0Cr 3s -0.156854 -0.001628 -0.005039 -0.021503 -0.001195 -0.141925 0Cr 4s 0.553572 0.006853 0.014468 0.089749 0.005536 0.322401 0Cr 5s -2.484144 -0.061081 -0.043547 -0.324556 0.022093 -1.447991 0Cr 6s 0.144555 0.040456 0.031845 0.054002 -0.037767 -0.146868 0Cr 1pz 0.000464 -0.001861 -0.006230 -0.000341 0.003595 -0.001139 0Cr 1px -0.000268 0.000578 -0.002248 -0.000174 -0.000854 0.002470 0Cr 1py 0.000382 -0.005628 0.000530 0.000366 0.007992 -0.000150 0Cr 2pz -0.002684 0.007610 0.022727 0.001673 -0.017981 0.003334 0Cr 2px 0.002324 -0.001796 0.008048 0.000756 0.004221 -0.004838 0Cr 2py -0.001786 0.020798 -0.001080 -0.001712 -0.040397 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0Cr 3dyz -0.422249 -0.080343 0.083724 0.063040 -0.114057 0.034555 0Cr 3dx2y2 0.280518 -0.097810 0.078373 0.015530 -0.085622 0.054207 0Cr 3dxy 0.001891 0.255057 -0.031927 0.033842 0.218026 0.028813 0Cr 4pz -0.033180 -0.334295 -1.490040 0.007326 -0.407415 -0.202682 0Cr 4px 0.361485 0.195760 -0.573221 -0.092512 0.088087 0.761941 0Cr 4py 0.080044 -1.326267 0.236717 -0.000797 -1.082439 0.154734 0Cr 4dz2 -0.034211 -0.021572 -0.049357 0.050487 0.042253 -0.164573 0Cr 4dxz 0.008425 0.008966 0.110187 0.037895 -0.009234 -0.153504 0Cr 4dyz -0.117640 -0.029047 0.045253 -0.013593 0.025266 -0.036815 0Cr 4dx2y2 -0.060309 0.018859 0.047224 0.025518 -0.030184 0.299963 0Cr 4dxy -0.063976 0.092689 -0.010072 0.000548 -0.110491 0.149912 0Cr 1f0 -0.004332 -0.011903 0.004851 0.001442 0.002252 -0.004918 0Cr 1f+1 0.009224 -0.002649 -0.011453 0.000526 0.004011 0.002665 0Cr 1f-1 -0.002759 -0.028227 -0.023620 0.000092 0.005869 -0.001007 0Cr 1f+2 -0.002289 0.002441 0.036594 0.002436 -0.006862 0.001657 0Cr 1f-2 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0.155183 -0.156800 4C 1f+3 -0.202964 0.193668 -0.026737 0.084774 0.062346 -0.090269 4C 1f-3 -0.026220 0.041917 -0.036895 0.031929 -0.016474 -0.016056 5C 1s -0.001193 -0.000740 0.000040 -0.000130 -0.000439 -0.001049 5C 2s -0.002575 -0.001407 -0.000327 -0.000031 -0.001985 -0.003942 5C 3s -0.000960 -0.022063 0.045360 -0.026133 0.004601 0.040836 5C 4s 0.094475 0.120464 -0.177481 0.132613 0.044932 -0.067732 5C 5s -0.107943 0.008070 0.036139 0.014831 0.148235 0.241867 5C 1pz 0.032138 0.010355 -0.000302 0.003543 -0.072097 -0.081087 5C 1px -0.081318 -0.016408 -0.001129 -0.011792 0.223623 0.259290 5C 1py -0.022405 -0.006728 0.003409 -0.004882 0.039361 0.043242 5C 2pz 0.067942 0.075294 -0.087408 0.002090 -0.131928 -0.244436 5C 2px -0.313447 -0.274690 0.295805 -0.028928 0.506054 0.902215 5C 2py -0.074999 -0.076225 0.040066 0.009269 0.038039 0.094667 5C 3pz 0.084918 0.052341 -0.016235 -0.012225 -0.226598 -0.378255 5C 3px -0.181674 0.037546 0.030464 -0.054355 0.360605 0.775165 5C 3py -0.087207 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0.051316 0.082254 0.076517 5C 1f+3 -0.094386 -0.195341 -0.021581 0.083444 -0.039418 -0.103507 5C 1f-3 -0.081842 -0.145320 0.070187 0.015346 -0.090509 -0.146623 6C 1s 0.001183 -0.000723 0.000042 0.000129 -0.000223 0.000764 6C 2s 0.002567 -0.001359 -0.000323 0.000013 -0.001413 0.003206 6C 3s -0.000414 -0.020882 0.043481 0.026568 0.001170 -0.036909 6C 4s -0.087901 0.111614 -0.166975 -0.132848 0.033097 0.083446 6C 5s 0.107443 0.011558 0.033234 -0.014576 0.144184 -0.233665 6C 1pz 0.032040 -0.010220 0.000312 0.003501 0.072927 -0.081018 6C 1px -0.081308 0.016057 0.000795 -0.011994 -0.223502 0.255594 6C 1py -0.022150 0.006389 -0.003457 -0.004976 -0.040375 0.043874 6C 2pz 0.072238 -0.078943 0.084005 -0.001817 0.136732 -0.247237 6C 2px -0.312204 0.273315 -0.297917 -0.034389 -0.504005 0.889059 6C 2py -0.074551 0.072046 -0.042879 0.004300 -0.044692 0.101155 6C 3pz 0.086353 -0.049371 0.013520 -0.010537 0.226920 -0.376498 6C 3px -0.180367 -0.037339 -0.033102 -0.054564 -0.361622 0.767821 6C 3py 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0.116061 0.053254 -0.082825 0.075815 6C 1f+3 -0.094992 0.195214 0.020294 0.083166 0.039955 -0.102198 6C 1f-3 -0.083441 0.146452 -0.069607 0.016397 0.090775 -0.144726 7C 1s 0.001667 0.001384 0.000439 -0.000425 0.000517 0.001614 7C 2s 0.003455 0.002415 0.000447 -0.001248 0.002567 0.004780 7C 3s -0.029598 0.020888 0.013505 0.021757 -0.023065 -0.021374 7C 4s 0.055679 -0.179711 -0.044243 -0.042897 0.026318 -0.091057 7C 5s -0.026418 -0.019589 0.050980 0.087698 -0.356821 -0.221396 7C 1pz 0.005619 0.012465 0.001262 -0.002174 -0.087735 -0.068128 7C 1px -0.004556 -0.023880 -0.003304 -0.004044 0.296146 0.249023 7C 1py 0.001788 -0.003165 0.000909 -0.001025 0.071772 0.063609 7C 2pz -0.010939 0.138072 0.090912 -0.012160 -0.156057 -0.195053 7C 2px 0.218514 -0.216796 -0.221194 -0.022426 0.640984 0.829259 7C 2py 0.096399 -0.056794 -0.030608 0.004569 0.170217 0.231696 7C 3pz -0.120952 0.058432 0.149587 0.051631 -0.399268 -0.427980 7C 3px 0.162347 -0.002263 0.002510 -0.040777 0.547859 0.821256 7C 3py 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-0.181410 35O 2dxz 0.066425 -0.177382 0.232329 0.202584 0.296884 0.307208 35O 2dyz -0.169084 -0.054862 -0.077233 -0.051943 0.196189 0.154153 35O 2dx2y2 0.045734 -0.315024 0.284304 0.335642 0.179274 0.162228 35O 2dxy 0.006370 0.203919 -0.220843 -0.234482 0.365696 0.370511 35O 1f0 -0.140651 0.022860 -0.123249 -0.087031 -0.102705 -0.105119 35O 1f+1 0.109389 0.051756 0.055809 0.015924 -0.023720 -0.010371 35O 1f-1 0.019132 -0.050162 0.050395 0.053541 -0.046886 -0.036349 35O 1f+2 0.104081 -0.022091 0.090630 0.064938 0.077128 0.070166 35O 1f-2 0.155970 0.029767 0.079367 0.039897 0.126921 0.124048 35O 1f+3 0.133657 0.225510 -0.102479 -0.154292 0.021309 0.034282 35O 1f-3 0.038167 -0.019638 0.078283 0.065721 -0.116744 -0.107738 708 709 710 711 712 713 7.05772 7.09688 7.15189 7.17616 7.18976 7.22225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cr 1s -0.000325 -0.000272 0.000114 0.004497 0.000375 0.000106 0Cr 2s -0.000867 -0.002051 0.000657 0.015238 0.001655 0.000326 0Cr 3s -0.006297 -0.007409 0.002775 0.092607 0.008347 0.002170 0Cr 4s 0.015445 0.034219 -0.010224 -0.222650 -0.024597 -0.004516 0Cr 5s -0.081563 -0.232538 0.067449 0.179595 0.099501 0.060686 0Cr 6s 0.001560 0.003718 0.037955 -0.163366 -0.024664 0.006711 0Cr 1pz 0.008210 0.000218 0.000170 -0.002358 0.000536 -0.000134 0Cr 1px 0.002039 -0.000076 -0.000230 0.006495 0.000866 -0.000202 0Cr 1py -0.002330 -0.000647 0.002108 0.000962 -0.000576 -0.001564 0Cr 2pz -0.042204 -0.000943 -0.001670 0.010625 -0.005281 0.000559 0Cr 2px -0.010371 0.000302 0.001061 -0.029626 -0.006218 0.001214 0Cr 2py 0.012072 0.002815 -0.012044 -0.004192 0.003408 0.007348 0Cr 3pz 0.151290 0.001817 0.011708 -0.017065 0.052768 0.000695 0Cr 3px 0.034069 -0.001741 -0.002109 0.063524 0.044658 -0.008039 0Cr 3py -0.046852 -0.001713 0.048322 0.007806 -0.018643 -0.008029 0Cr 1dz2 0.001714 0.015722 -0.004050 -0.006020 -0.005087 0.015407 0Cr 1dxz -0.001966 -0.003175 0.006422 -0.005787 0.009008 -0.001774 0Cr 1dyz -0.000312 0.037038 -0.006028 -0.000312 0.004985 0.038682 0Cr 1dx2y2 0.002282 0.003402 -0.004528 0.009448 0.001906 0.003795 0Cr 1dxy 0.001160 0.011008 0.013442 0.004484 -0.003041 0.014713 0Cr 2dz2 0.023203 -0.031130 0.011180 0.030621 0.007076 -0.043095 0Cr 2dxz -0.035604 0.005264 -0.015705 0.022083 -0.018575 0.002289 0Cr 2dyz -0.014091 -0.068661 0.018014 0.001438 -0.010725 -0.104558 0Cr 2dx2y2 -0.032467 -0.003540 0.011949 -0.043287 0.004730 -0.007107 0Cr 2dxy 0.005292 -0.014437 -0.031178 -0.019202 0.009658 -0.043920 0Cr 3dz2 -0.200182 -0.255809 -0.022172 -0.082833 -0.001839 0.131067 0Cr 3dxz 0.255716 0.047074 0.058161 -0.010524 0.156354 -0.009107 0Cr 3dyz 0.098832 -0.695727 -0.028711 0.028953 0.024164 0.316740 0Cr 3dx2y2 0.220934 -0.091825 -0.048490 0.112270 -0.099204 0.018405 0Cr 3dxy -0.031617 -0.293661 0.135078 0.050713 -0.095417 0.147724 0Cr 4pz -1.015689 -0.029291 -0.040913 -0.125173 -0.343233 -0.003542 0Cr 4px -0.223678 0.069582 -0.005292 -0.022935 -0.193593 0.026851 0Cr 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-0.000295 -0.004816 0.038185 1Cr 1dx2y2 0.002285 -0.003317 0.004431 0.009292 -0.001779 0.003677 1Cr 1dxy 0.001034 -0.010749 -0.013131 0.004429 0.003001 0.014633 1Cr 2dz2 0.023422 0.030600 -0.010993 0.030371 -0.006621 -0.042614 1Cr 2dxz -0.035890 -0.005081 0.015419 0.021614 0.017895 0.001833 1Cr 2dyz -0.014236 0.067425 -0.017796 0.001356 0.010283 -0.103581 1Cr 2dx2y2 -0.032289 0.003409 -0.011706 -0.042818 -0.005180 -0.006782 1Cr 2dxy 0.005543 0.014088 0.030380 -0.019052 -0.009547 -0.043782 1Cr 3dz2 -0.199421 0.254154 0.021468 -0.081714 0.000057 0.130741 1Cr 3dxz 0.256191 -0.047145 -0.057362 -0.008618 -0.154035 -0.008856 1Cr 3dyz 0.099247 0.690748 0.027861 0.029542 -0.023011 0.314685 1Cr 3dx2y2 0.219204 0.091157 0.047709 0.110002 0.101123 0.017382 1Cr 3dxy -0.032386 0.291283 -0.132494 0.049764 0.095078 0.146544 1Cr 4pz 1.018448 -0.030930 -0.037171 0.130827 -0.331825 0.004525 1Cr 4px 0.232947 0.069410 -0.006453 0.008892 -0.190138 -0.027020 1Cr 4py -0.333593 -0.045456 -0.104645 -0.012243 0.075861 0.077342 1Cr 4dz2 0.065899 -0.138214 0.033092 -0.059695 0.037388 -0.098230 1Cr 4dxz -0.111455 0.021252 -0.029860 -0.034835 -0.128677 0.021406 1Cr 4dyz -0.063854 -0.339457 0.039848 -0.030202 -0.100509 -0.268970 1Cr 4dx2y2 -0.090965 -0.028472 -0.000873 0.105528 -0.054544 -0.039627 1Cr 4dxy 0.011570 -0.114413 -0.113403 0.043939 0.020684 -0.108524 1Cr 1f0 -0.003147 -0.001087 0.001717 -0.000026 0.006347 -0.000858 1Cr 1f+1 -0.008829 -0.001146 0.001117 -0.000344 0.002699 0.007671 1Cr 1f-1 -0.005401 -0.000520 0.000781 0.002344 -0.005966 -0.002620 1Cr 1f+2 0.011165 -0.001285 -0.001058 -0.000634 0.007607 -0.005793 1Cr 1f-2 0.006331 -0.001111 0.001885 0.000314 0.001914 0.020962 1Cr 1f+3 -0.004527 0.001312 -0.003285 0.000824 -0.004194 -0.004206 1Cr 1f-3 0.002806 -0.003745 0.005434 0.001530 0.000608 -0.007312 2C 1s -0.000327 0.000719 -0.004970 -0.004642 -0.004185 -0.000591 2C 2s -0.001822 -0.000762 -0.005046 -0.004965 -0.004411 -0.000725 2C 3s 0.048731 0.040450 -0.122615 -0.111075 -0.085328 -0.076917 2C 4s -0.016603 -0.036092 1.050665 1.061596 0.884283 0.230061 2C 5s 0.586557 0.497628 -0.246606 0.013889 -0.488732 -1.260237 2C 1pz -0.001075 0.007253 0.003189 -0.002344 0.005629 0.007272 2C 1px -0.002875 -0.025593 0.003331 0.004425 0.004756 0.003318 2C 1py -0.004564 -0.011829 0.010586 0.003199 0.003020 0.002075 2C 2pz -0.092515 -0.074152 0.571964 0.533290 0.408111 0.045108 2C 2px 0.152850 0.140865 0.153212 0.141062 0.120429 0.023595 2C 2py -0.094211 -0.046434 0.399679 0.367662 0.325830 0.050387 2C 3pz 0.085876 0.041752 0.029027 0.144280 0.004575 -0.233054 2C 3px -0.013970 0.127677 -0.107680 -0.060433 -0.065016 0.004781 2C 3py 0.040014 0.065464 -0.100081 0.018267 -0.084976 -0.115980 2C 1dz2 0.007349 -0.016604 0.035638 0.031422 0.029357 0.007007 2C 1dxz -0.026324 0.025347 0.010152 0.004066 -0.001310 0.014865 2C 1dyz -0.007217 -0.003444 0.036524 0.030682 0.026304 0.013493 2C 1dx2y2 0.003325 -0.001771 -0.006004 -0.004004 0.000943 -0.005954 2C 1dxy -0.001487 0.013800 0.005048 0.003819 0.000801 0.006828 2C 2dz2 -0.025277 -0.103431 0.188497 0.169334 0.118694 0.023052 2C 2dxz 0.000616 0.162966 -0.014547 -0.011767 -0.015799 -0.057924 2C 2dyz -0.054061 -0.034242 0.192818 0.185694 0.151613 0.036368 2C 2dx2y2 0.010772 -0.007765 0.009193 -0.020086 -0.023024 0.051025 2C 2dxy 0.047025 0.098076 0.032441 0.030492 0.025803 0.018560 2C 1f0 0.011996 -0.039178 0.024520 0.021229 0.013994 -0.001627 2C 1f+1 -0.018316 0.021724 0.055057 0.049642 0.040333 -0.003044 2C 1f-1 -0.009133 -0.018295 0.016533 0.020449 0.015888 0.005737 2C 1f+2 0.000405 0.029558 -0.048055 -0.052558 -0.049474 -0.001364 2C 1f-2 -0.021346 0.043857 0.015207 0.011419 0.004032 0.006948 2C 1f+3 -0.004753 0.036897 -0.000219 -0.003530 -0.004110 0.005376 2C 1f-3 0.013179 0.001307 0.024604 0.027252 0.023108 -0.016414 3C 1s -0.000940 -0.001084 0.003905 -0.005470 -0.006496 0.000621 3C 2s -0.003204 0.000117 0.004282 -0.006294 -0.007203 0.000675 3C 3s 0.074562 -0.027708 0.091442 -0.087007 -0.096700 0.092020 3C 4s -0.040958 0.058541 -0.836948 1.064034 1.211587 -0.322777 3C 5s 0.837242 -0.438558 0.471009 -0.246184 -0.752241 1.302087 3C 1pz -0.003190 -0.006791 0.001908 -0.003807 0.001128 -0.005117 3C 1px 0.001542 0.023268 -0.005096 0.009024 0.015233 -0.003206 3C 1py 0.004725 0.004874 0.003408 0.003390 0.001103 0.004427 3C 2pz -0.168376 0.123118 -0.289935 0.319740 0.343344 -0.062690 3C 2px 0.144331 -0.117067 -0.251788 0.302494 0.374263 -0.081494 3C 2py 0.157012 -0.063778 0.350005 -0.429983 -0.515374 0.088005 3C 3pz 0.051453 -0.016802 0.010249 0.077926 0.027542 0.155747 3C 3px 0.025226 -0.139200 0.099020 -0.072565 -0.188313 0.069358 3C 3py -0.062510 0.011859 -0.020120 -0.099296 0.019727 -0.176528 3C 1dz2 0.003984 0.006732 -0.000315 0.001966 0.002543 0.001841 3C 1dxz -0.023898 -0.015789 -0.011258 0.007448 0.008476 -0.016485 3C 1dyz -0.014578 -0.014261 0.030359 -0.039748 -0.050346 0.008715 3C 1dx2y2 -0.000645 -0.012087 0.016973 -0.019883 -0.023170 0.005379 3C 1dxy 0.024808 0.014683 0.016341 -0.009146 -0.007175 0.020995 3C 2dz2 -0.042352 0.069764 -0.013814 0.000147 -0.001741 0.011202 3C 2dxz -0.018108 -0.088622 -0.026445 0.028852 0.016784 0.041529 3C 2dyz 0.033111 -0.087557 0.192793 -0.224583 -0.263323 0.101928 3C 2dx2y2 0.085562 -0.102022 0.038353 -0.077160 -0.091094 -0.013337 3C 2dxy 0.019151 0.095433 0.028613 -0.051984 -0.038829 -0.032723 3C 1f0 0.015119 0.017664 -0.012260 0.014269 0.019025 0.005500 3C 1f+1 0.000204 0.000953 -0.028650 0.036996 0.041745 0.005797 3C 1f-1 -0.015510 -0.017831 -0.000570 0.004839 0.008933 0.001496 3C 1f+2 -0.013280 -0.042734 0.008421 -0.016831 -0.023967 0.008722 3C 1f-2 0.032849 0.001696 0.047254 -0.058859 -0.063626 0.011323 3C 1f+3 -0.003047 -0.021465 -0.031861 0.046007 0.048532 0.005509 3C 1f-3 -0.027167 -0.044303 0.013805 -0.031848 -0.039535 -0.009483 4C 1s 0.001803 0.000926 -0.029391 -0.027471 -0.023530 -0.012424 4C 2s 0.005198 0.004072 -0.083351 -0.075384 -0.063307 -0.044870 4C 3s -0.025771 -0.056131 0.664272 0.600268 0.419801 0.358338 4C 4s -0.103958 0.050244 1.047880 0.859748 1.203907 0.846147 4C 5s -0.271943 -0.241599 0.605557 0.618574 0.543201 1.096684 4C 1pz 0.056718 0.073989 0.149871 0.138059 0.110620 0.091861 4C 1px -0.206057 -0.260002 0.009432 0.005694 -0.000183 -0.004969 4C 1py -0.050708 -0.064007 0.090880 0.079510 0.062022 0.052313 4C 2pz 0.093408 0.246207 1.217362 1.099130 1.049728 0.746084 4C 2px -0.715067 -0.932434 0.162108 0.103898 0.092917 0.023316 4C 2py -0.243657 -0.235720 0.751600 0.682961 0.598954 0.428825 4C 3pz 0.283265 0.417441 -0.125813 0.301067 -0.067124 -0.548286 4C 3px -0.417184 -0.618836 0.019013 0.071696 -0.077039 -0.121288 4C 3py -0.007648 -0.017047 -0.018256 0.195011 -0.073063 -0.351181 4C 1dz2 0.041768 0.081328 -0.055974 -0.060909 -0.047068 0.021165 4C 1dxz -0.046571 -0.122709 -0.138286 -0.128961 -0.108106 -0.056405 4C 1dyz -0.010660 -0.001384 0.023186 0.005351 0.009524 0.048578 4C 1dx2y2 -0.034205 -0.013840 0.177206 0.170369 0.163740 0.049629 4C 1dxy -0.018924 -0.094789 0.090832 0.085162 0.082571 0.024313 4C 2dz2 0.002002 -0.053998 -0.188703 -0.222189 -0.226910 0.259753 4C 2dxz 0.121786 0.156389 -0.228144 -0.249293 -0.227857 0.074289 4C 2dyz -0.014710 0.034505 -0.276974 -0.239063 -0.201211 0.172282 4C 2dx2y2 -0.054719 0.000763 0.255267 0.269932 0.262832 -0.230687 4C 2dxy 0.125105 0.109382 0.004842 0.037021 0.055704 -0.123201 4C 1f0 -0.079022 0.030236 0.053534 0.037832 0.017591 0.063888 4C 1f+1 0.077897 -0.046649 0.033683 0.040745 0.031972 0.008802 4C 1f-1 -0.060031 0.001850 0.087428 0.072427 0.052534 0.093329 4C 1f+2 0.033304 -0.014560 -0.089849 -0.068337 -0.030762 -0.078695 4C 1f-2 0.156186 -0.036752 0.006232 0.014170 0.030082 -0.014892 4C 1f+3 0.112150 -0.032072 -0.019076 0.005851 0.005174 -0.024477 4C 1f-3 0.030552 -0.017987 0.046103 0.030365 0.021834 0.022812 5C 1s 0.001203 0.000963 0.021195 -0.026713 -0.031119 0.014095 5C 2s 0.004280 0.001325 0.060495 -0.072221 -0.083843 0.049038 5C 3s -0.045805 0.024083 -0.490650 0.575332 0.564465 -0.385527 5C 4s 0.064213 -0.161879 -0.716253 0.785628 1.553010 -0.905663 5C 5s -0.385525 0.219534 -0.555055 0.569040 0.773392 -1.220776 5C 1pz 0.089248 -0.089557 -0.073555 0.092088 0.095443 -0.068949 5C 1px -0.282302 0.255779 -0.039885 0.043401 0.056261 -0.019105 5C 1py -0.050918 0.054801 0.096769 -0.116006 -0.125039 0.085987 5C 2pz 0.249123 -0.333725 -0.615107 0.716674 0.974555 -0.587112 5C 2px -1.018878 1.008983 -0.370268 0.336497 0.524893 -0.266869 5C 2py -0.054660 0.158188 0.797904 -0.920063 -1.199306 0.751912 5C 3pz 0.321230 -0.313005 0.113833 0.117856 -0.110380 0.356074 5C 3px -0.526501 0.584143 0.032689 0.090158 0.021556 0.241482 5C 3py -0.300948 0.266754 -0.098049 -0.117578 0.134834 -0.484813 5C 1dz2 0.048613 -0.055917 0.070806 -0.085303 -0.104139 0.030764 5C 1dxz -0.050111 0.079857 0.087349 -0.117767 -0.131328 0.041402 5C 1dyz -0.034440 0.065987 0.059477 -0.056499 -0.085784 0.082443 5C 1dx2y2 -0.057754 0.074172 -0.111450 0.161057 0.201203 -0.029704 5C 1dxy 0.042667 -0.115076 -0.039239 0.057282 0.060553 -0.015596 5C 2dz2 -0.008831 0.051012 0.007550 -0.090371 -0.116516 -0.136194 5C 2dxz 0.055085 -0.065710 0.158067 -0.271954 -0.332970 -0.131501 5C 2dyz 0.039774 -0.018605 -0.115746 0.156613 0.166270 0.165193 5C 2dx2y2 0.049496 -0.061798 -0.179138 0.288918 0.358455 0.304051 5C 2dxy -0.171553 0.091292 -0.174681 0.240135 0.279842 0.075279 5C 1f0 -0.035942 -0.011799 0.013988 -0.020287 -0.035087 0.016947 5C 1f+1 -0.008389 0.012081 -0.023838 0.038941 0.028800 -0.022271 5C 1f-1 0.079535 0.017581 0.026924 -0.016808 -0.026513 0.053332 5C 1f+2 0.165920 0.025988 0.055000 -0.034848 -0.023036 0.100747 5C 1f-2 -0.072964 -0.014835 0.059133 -0.066945 -0.074264 0.063893 5C 1f+3 0.141503 0.031370 -0.047090 0.067939 0.068313 -0.032138 5C 1f-3 0.168514 0.028946 0.057020 -0.022312 -0.015425 0.071798 6C 1s 0.000909 -0.001136 -0.021199 -0.026731 0.031100 0.014107 6C 2s 0.003544 -0.001771 -0.060518 -0.072287 0.083819 0.049074 6C 3s -0.042580 -0.022339 0.490940 0.575624 -0.564363 -0.385715 6C 4s 0.085573 0.176284 0.715512 0.787229 -1.552321 -0.906364 6C 5s -0.382657 -0.210993 0.556376 0.572060 -0.777131 -1.222804 6C 1pz -0.090988 -0.090165 -0.072896 -0.091418 0.094625 0.068540 6C 1px 0.284286 0.255657 -0.041964 -0.045697 0.058667 0.020555 6C 1py 0.052582 0.055529 0.096413 0.115675 -0.124542 -0.085800 6C 2pz -0.259511 -0.338203 -0.613821 -0.715106 0.971827 0.585022 6C 2px 1.023866 1.006662 -0.375055 -0.344991 0.532729 0.271936 6C 2py 0.064968 0.164073 0.797651 0.920035 -1.198058 -0.751134 6C 3pz -0.325454 -0.312128 0.115474 -0.114145 -0.113534 -0.358103 6C 3px 0.532911 0.584674 0.028956 -0.097041 0.025643 -0.238034 6C 3py 0.305004 0.265638 -0.099384 0.114258 0.137917 0.486836 6C 1dz2 0.047880 0.055262 -0.071139 -0.085656 0.104475 0.031217 6C 1dxz -0.051776 -0.080647 -0.087040 -0.117516 0.130747 0.041071 6C 1dyz -0.035572 -0.066578 -0.059152 -0.056296 0.085397 0.082039 6C 1dx2y2 -0.056130 -0.073106 0.111881 0.161569 -0.201556 -0.030351 6C 1dxy 0.043917 0.115551 0.038709 0.056799 -0.059915 -0.014998 6C 2dz2 -0.010846 -0.051717 -0.007154 -0.090416 0.116356 -0.135458 6C 2dxz 0.052712 0.064785 -0.158690 -0.272007 0.332455 -0.131592 6C 2dyz 0.040293 0.018110 0.115431 0.156485 -0.165724 0.164536 6C 2dx2y2 0.053556 0.063133 0.178760 0.289012 -0.357558 0.303105 6C 2dxy -0.170045 -0.090627 0.175477 0.240037 -0.279919 0.075775 6C 1f0 0.036822 -0.011633 0.013809 0.019988 -0.034941 -0.016933 6C 1f+1 0.008242 0.012022 -0.023856 -0.038831 0.028908 0.022600 6C 1f-1 -0.080062 0.017668 0.027383 0.017465 -0.027000 -0.053160 6C 1f+2 -0.167261 0.026213 0.055693 0.035960 -0.024008 -0.100706 6C 1f-2 0.073976 -0.014631 0.058573 0.066378 -0.073765 -0.063855 6C 1f+3 -0.142626 0.031389 -0.046885 -0.067260 0.067580 0.032313 6C 1f-3 -0.169730 0.029111 0.057564 0.023288 -0.016349 -0.071519 7C 1s 0.001628 -0.000794 0.029357 -0.027548 0.023506 -0.012538 7C 2s 0.004767 -0.003731 0.083258 -0.075578 0.063231 -0.045059 7C 3s -0.024127 0.054821 -0.663488 0.601137 -0.418952 0.358781 7C 4s -0.090208 -0.061855 -1.046511 0.864810 -1.203686 0.851495 7C 5s -0.270536 0.234709 -0.606587 0.621547 -0.543850 1.095771 7C 1pz -0.058133 0.074809 0.148991 -0.137839 0.109996 -0.091801 7C 1px 0.208000 -0.260674 0.011707 -0.007595 0.001333 0.003234 7C 1py 0.050714 -0.063815 0.091316 -0.080165 0.062274 -0.052981 7C 2pz -0.101970 0.251923 1.214493 -1.099658 1.047213 -0.741845 7C 2px 0.721146 -0.933700 0.166288 -0.110452 0.097816 -0.028539 7C 2py 0.242098 -0.233013 0.751711 -0.685935 0.599593 -0.428480 7C 3pz -0.287711 0.416113 -0.128029 -0.297981 -0.068915 0.545715 7C 3px 0.424504 -0.620651 0.023378 -0.078392 -0.073972 0.115920 7C 3py 0.008195 -0.018285 -0.017834 -0.196028 -0.072793 0.347197 7C 1dz2 0.041637 -0.081184 0.056391 -0.061435 0.047347 0.019353 7C 1dxz -0.047616 0.123461 0.137590 -0.129088 0.107602 -0.056042 7C 1dyz -0.010587 0.001151 -0.023094 0.005272 -0.009504 0.047817 7C 1dx2y2 -0.032902 0.012946 -0.177065 0.171031 -0.163744 0.051036 7C 1dxy -0.018504 0.094437 -0.091215 0.085717 -0.082726 0.025736 7C 2dz2 0.000425 0.054352 0.187978 -0.223150 0.227062 0.253568 7C 2dxz 0.121269 -0.156481 0.229421 -0.250774 0.228258 0.072489 7C 2dyz -0.015075 -0.034732 0.276982 -0.239880 0.200972 0.168177 7C 2dx2y2 -0.052453 -0.001575 -0.255197 0.271286 -0.263131 -0.224661 7C 2dxy 0.126424 -0.110068 -0.004188 0.037412 -0.055338 -0.119844 7C 1f0 0.080313 0.029938 0.054119 -0.038849 0.017986 -0.062610 7C 1f+1 -0.079036 -0.046325 0.032988 -0.039816 0.031425 -0.010201 7C 1f-1 0.060145 0.001978 0.087538 -0.072756 0.052740 -0.092222 7C 1f+2 -0.034000 -0.014525 -0.089838 0.068792 -0.030804 0.077837 7C 1f-2 -0.158036 -0.036277 0.005369 -0.012909 0.029130 0.013801 7C 1f+3 -0.112983 -0.031901 -0.019228 -0.005151 0.004579 0.023543 7C 1f-3 -0.030783 -0.017943 0.046259 -0.030301 0.021623 -0.023473 8C 1s -0.001003 0.001054 -0.003902 -0.005460 0.006486 0.000632 8C 2s -0.003305 -0.000157 -0.004268 -0.006267 0.007179 0.000686 8C 3s 0.074998 0.027897 -0.091871 -0.087521 0.097141 0.091898 8C 4s -0.033148 -0.056185 0.837386 1.063629 -1.210833 -0.323014 8C 5s 0.839087 0.431261 -0.474825 -0.252376 0.760482 1.306197 8C 1pz 0.003166 -0.006853 0.001917 0.003766 0.001157 0.005117 8C 1px -0.001693 0.023169 -0.005073 -0.009004 0.015207 0.003244 8C 1py -0.004719 0.004973 0.003424 -0.003354 0.001076 -0.004451 8C 2pz 0.168152 0.122848 -0.291000 -0.320653 0.343611 0.062510 8C 2px -0.147499 -0.117732 -0.251370 -0.302295 0.373386 0.082000 8C 2py -0.155419 -0.063248 0.350531 0.430851 -0.515640 -0.087862 8C 3pz -0.052390 -0.016376 0.010674 -0.077552 0.026862 -0.155785 8C 3px -0.024992 -0.138545 0.098994 0.073695 -0.188298 -0.070161 8C 3py 0.063102 0.011281 -0.020252 0.098859 0.020564 0.176707 8C 1dz2 0.004054 -0.006728 0.000312 0.001928 -0.002530 0.001843 8C 1dxz -0.024074 0.015839 0.011282 0.007620 -0.008551 -0.016387 8C 1dyz -0.015084 0.014145 -0.030347 -0.039658 0.050268 0.008795 8C 1dx2y2 -0.000805 0.012037 -0.017002 -0.019854 0.023153 0.005436 8C 1dxy 0.025055 -0.014727 -0.016390 -0.009336 0.007233 0.020901 8C 2dz2 -0.042800 -0.069732 0.014061 0.000364 0.001600 0.011142 8C 2dxz -0.018106 0.088630 0.026461 0.028966 -0.016884 0.041635 8C 2dyz 0.032135 0.087024 -0.192950 -0.224881 0.263322 0.102165 8C 2dx2y2 0.085685 0.101864 -0.038654 -0.077617 0.091302 -0.013302 8C 2dxy 0.018926 -0.095381 -0.028866 -0.052115 0.038817 -0.032806 8C 1f0 -0.015406 0.017599 -0.012249 -0.014194 0.018968 -0.005415 8C 1f+1 -0.000615 0.000769 -0.028589 -0.036950 0.041666 -0.005754 8C 1f-1 0.015475 -0.017878 -0.000624 -0.004963 0.009000 -0.001466 8C 1f+2 0.013510 -0.042741 0.008421 0.016707 -0.023925 -0.008735 8C 1f-2 -0.032587 0.001910 0.047462 0.059084 -0.063825 -0.011482 8C 1f+3 0.002699 -0.021634 -0.031890 -0.046060 0.048482 -0.005435 8C 1f-3 0.027712 -0.044226 0.013731 0.031627 -0.039362 0.009355 9C 1s -0.000355 -0.000697 0.004965 -0.004653 0.004178 -0.000660 9C 2s -0.001873 0.000796 0.005030 -0.004967 0.004396 -0.000807 9C 3s 0.048952 -0.040672 0.122765 -0.111308 0.085401 -0.075487 9C 4s -0.011977 0.034349 -1.049502 1.062422 -0.882908 0.232086 9C 5s 0.588706 -0.491495 0.251941 0.009197 0.492033 -1.255838 9C 1pz 0.001000 0.007354 0.003191 0.002292 0.005646 -0.007412 9C 1px 0.002860 -0.025570 0.003320 -0.004442 0.004749 -0.003380 9C 1py 0.004586 -0.011768 0.010616 -0.003278 0.003042 -0.002275 9C 2pz 0.091829 -0.074117 0.571720 -0.534271 0.407803 -0.044759 9C 2px -0.154576 0.141711 0.152257 -0.140526 0.119344 -0.025305 9C 2py 0.093672 -0.046357 0.399409 -0.369019 0.326116 -0.051379 9C 3pz -0.086411 0.040803 0.028216 -0.144314 0.004030 0.230049 9C 3px 0.013420 0.127607 -0.107459 0.061553 -0.064661 -0.003247 9C 3py -0.040094 0.064828 -0.099926 -0.017671 -0.085187 0.115777 9C 1dz2 0.007651 0.016519 -0.035590 0.031380 -0.029287 0.007352 9C 1dxz -0.026718 -0.025286 -0.010177 0.004336 0.001191 0.014276 9C 1dyz -0.007141 0.003406 -0.036490 0.030773 -0.026303 0.013519 9C 1dx2y2 0.003419 0.001758 0.006025 -0.004014 -0.000950 -0.005781 9C 1dxy -0.001573 -0.013808 -0.005017 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-0.011692 0.001593 2C 2pz -0.035734 0.110133 -0.196061 0.231633 0.056176 0.077065 2C 2px 0.000571 -0.000844 0.325013 -0.402818 -0.485517 -0.116549 2C 2py -0.004103 0.054395 0.024079 -0.006505 -0.160957 -0.011475 2C 3pz 0.081077 -0.367753 0.017374 0.049162 0.007147 0.017258 2C 3px -0.044681 0.094526 -0.006965 -0.014756 0.046820 0.035223 2C 3py -0.009731 -0.087370 0.012029 -0.001228 0.047371 0.020194 2C 1dz2 0.002916 -0.011255 0.031054 -0.031886 -0.064678 -0.011594 2C 1dxz -0.009840 0.024233 -0.086577 0.094856 0.110215 0.030623 2C 1dyz 0.001194 0.005314 -0.007834 0.009179 -0.009481 0.001172 2C 1dx2y2 0.002271 -0.015023 0.011215 -0.010258 -0.016701 -0.002992 2C 1dxy -0.002664 0.009901 -0.025174 0.026315 0.031202 0.008979 2C 2dz2 0.012132 -0.031078 -0.057325 0.073615 -0.039568 0.011138 2C 2dxz 0.000949 -0.024566 -0.001771 0.022243 0.026815 0.025566 2C 2dyz -0.002368 0.022601 -0.026228 0.039061 -0.043486 0.006116 2C 2dx2y2 -0.008507 0.034250 0.039763 -0.053674 -0.043795 -0.019301 2C 2dxy 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-0.013266 -0.021195 3C 2pz 0.068047 0.018833 -0.295802 -0.289947 0.037605 0.393951 3C 2px -0.010570 -0.028312 0.575071 0.439550 0.132936 -0.792820 3C 2py -0.062705 -0.029613 0.194543 0.256833 -0.065568 -0.277112 3C 3pz -0.260692 -0.078020 0.027783 -0.071795 0.016557 0.053107 3C 3px 0.100879 -0.004809 -0.072680 0.018805 -0.066165 0.072685 3C 3py 0.280600 0.100576 -0.014552 0.071144 -0.005477 -0.075244 3C 1dz2 -0.004824 -0.005685 0.023374 0.016398 0.004428 -0.026824 3C 1dxz 0.016818 0.009084 -0.099749 -0.083926 -0.007123 0.124315 3C 1dyz 0.017188 0.007645 -0.088733 -0.051433 -0.028636 0.097752 3C 1dx2y2 0.007317 0.000351 -0.026224 -0.010844 -0.012899 0.025821 3C 1dxy -0.025001 -0.013632 0.112693 0.089324 0.011284 -0.136665 3C 2dz2 -0.030476 -0.004424 -0.081642 -0.098069 0.012522 0.134090 3C 2dxz -0.029638 -0.010201 -0.042828 -0.077764 0.005832 0.078932 3C 2dyz -0.002971 -0.003032 -0.069713 -0.000192 -0.075567 0.079818 3C 2dx2y2 0.058851 0.005750 0.136304 0.181952 -0.022728 -0.232700 3C 2dxy 0.003798 0.004597 0.023449 0.009975 -0.003873 -0.014331 3C 1f0 -0.037445 -0.013256 0.069299 0.029796 0.026102 -0.066729 3C 1f+1 -0.062108 -0.019012 0.034543 -0.026027 0.041175 -0.005157 3C 1f-1 -0.022116 -0.001117 -0.034874 -0.044245 0.007204 0.055988 3C 1f+2 -0.019536 0.001705 -0.081101 -0.077117 -0.004244 0.108263 3C 1f-2 0.040915 0.008227 -0.023781 0.028033 -0.040143 -0.001431 3C 1f+3 -0.068700 -0.012420 -0.001144 -0.060281 0.042838 0.040240 3C 1f-3 0.045253 0.013476 -0.128383 -0.076453 -0.033998 0.138372 4C 1s -0.004651 0.006116 0.006737 -0.009196 0.016756 -0.000797 4C 2s -0.008153 0.001558 0.017526 -0.019900 0.042177 -0.000917 4C 3s -0.009908 0.119231 -0.105954 0.061147 -0.270440 0.001912 4C 4s 0.396881 -0.406849 -0.349854 0.638589 -0.901550 0.005984 4C 5s -0.015021 0.425925 -0.262507 0.140324 -0.579244 -0.003192 4C 1pz 0.017980 -0.014021 -0.067428 0.069575 -0.042879 0.019484 4C 1px 0.003625 -0.014339 0.108414 -0.104726 -0.138055 -0.061779 4C 1py 0.012110 -0.012798 0.004607 -0.003227 -0.078501 -0.012811 4C 2pz -0.058831 0.552602 -0.330621 0.265564 -0.223529 0.076367 4C 2px -0.025516 0.052691 0.337015 -0.208881 -0.407167 -0.187634 4C 2py -0.000764 0.347394 -0.052289 0.066882 -0.292055 -0.048694 4C 3pz 0.077389 -0.606519 -0.025368 0.177434 0.073443 0.148029 4C 3px 0.033582 -0.173043 0.149208 -0.075228 -0.174394 -0.214653 4C 3py 0.035993 -0.454836 0.036154 0.085114 -0.066218 0.005957 4C 1dz2 -0.039773 0.109118 -0.060792 0.041143 0.170899 0.029998 4C 1dxz -0.031964 0.053440 0.171516 -0.202065 -0.068015 -0.064668 4C 1dyz -0.021118 0.088433 -0.000734 -0.021170 0.019706 -0.006259 4C 1dx2y2 0.052104 -0.106143 -0.042744 0.074673 -0.149366 0.003902 4C 1dxy 0.026376 -0.044359 0.082607 -0.062670 -0.185917 -0.041650 4C 2dz2 -0.161174 0.483146 -0.215784 0.098327 0.540797 0.042192 4C 2dxz -0.131989 0.350965 0.519356 -0.676599 -0.322220 -0.168542 4C 2dyz -0.092233 0.376529 0.056121 -0.166291 0.209445 -0.046620 4C 2dx2y2 0.170759 -0.594847 -0.067889 0.229548 -0.321771 0.054591 4C 2dxy 0.076261 -0.225661 0.295171 -0.244883 -0.435439 -0.073196 4C 1f0 -0.010645 0.055429 -0.245838 0.267519 0.274818 0.079393 4C 1f+1 0.027458 -0.037419 0.222205 -0.249517 -0.325981 -0.081097 4C 1f-1 -0.034215 0.121452 -0.061592 0.042396 0.067564 0.013053 4C 1f+2 0.010942 -0.052775 0.152738 -0.163039 -0.135002 -0.046841 4C 1f-2 -0.008859 -0.013918 0.271884 -0.306672 -0.331611 -0.088096 4C 1f+3 0.029097 -0.007854 0.211639 -0.244243 -0.245006 -0.078912 4C 1f-3 -0.009621 -0.034638 0.047299 -0.057236 -0.120667 -0.017606 5C 1s 0.007021 -0.000504 -0.007095 0.010872 -0.015709 -0.001988 5C 2s 0.004305 -0.005193 -0.017511 0.021650 -0.038400 -0.000214 5C 3s 0.072280 0.036275 0.089953 -0.042110 0.212750 -0.080584 5C 4s -0.313349 0.156269 0.543907 -0.774673 0.928409 0.271878 5C 5s 0.393177 0.216421 0.338461 -0.029887 0.493648 -0.321557 5C 1pz -0.009134 0.007849 -0.021734 -0.062326 0.048372 0.048941 5C 1px -0.024560 -0.009895 0.169241 0.104543 0.036817 -0.173113 5C 1py 0.016025 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0.074304 0.005536 -0.010443 0.005136 0.002856 4C 1f+2 -0.246504 -0.004546 -0.004582 -0.003864 -0.000140 -0.005578 4C 1f-2 -0.518806 0.104291 -0.018412 -0.005953 -0.003510 -0.006177 4C 1f+3 -0.399661 0.074432 -0.006345 0.000479 0.002608 0.001010 4C 1f-3 -0.132277 0.017716 0.000363 -0.001389 0.005257 0.005153 5C 1s -0.000410 0.001714 0.000515 0.000853 0.000135 0.000122 5C 2s -0.001938 -0.006230 0.001487 0.003012 -0.000445 0.000163 5C 3s 0.027245 0.288824 -0.012762 -0.020648 0.006615 0.016460 5C 4s -0.002424 -1.048806 -0.003575 -0.096591 -0.007513 -0.078660 5C 5s 0.135149 0.877896 -0.016109 0.056396 -0.400281 0.018723 5C 1pz 0.001537 0.000921 -0.001159 0.001080 0.001513 -0.002376 5C 1px 0.004935 0.019305 -0.011984 -0.011414 0.001051 -0.002002 5C 1py -0.003861 -0.001265 -0.000006 0.002815 -0.001875 0.002773 5C 2pz 0.048393 0.190541 0.046594 -0.059818 -0.007114 0.056523 5C 2px 0.006989 0.211178 -0.128152 -0.085790 -0.006713 -0.091156 5C 2py -0.039031 -0.304627 -0.005943 0.064836 0.010095 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0.013340 35O 4s -0.812497 -0.104766 0.021518 -0.004686 0.072664 -0.031302 35O 5s 0.024919 1.284181 0.131279 0.001417 0.042881 -0.208282 35O 1pz -0.086133 -0.075523 0.002185 0.001919 0.001201 -0.000368 35O 1px 0.119991 0.034227 -0.008430 0.006188 -0.001299 0.002994 35O 1py 0.004493 -0.025248 0.000706 0.002880 0.001142 0.001492 35O 2pz 0.568067 0.375817 -0.016920 -0.008654 -0.004446 0.003235 35O 2px -0.590637 0.007286 0.045527 -0.017522 0.029150 -0.029252 35O 2py 0.066070 0.209446 0.005823 -0.011351 0.007888 -0.014624 35O 3pz -0.407451 -0.343351 0.028330 0.023570 0.095729 -0.093708 35O 3px -0.433559 -0.082488 0.092952 -0.049976 0.074599 -0.110778 35O 3py -0.419710 -0.262523 0.080318 -0.012552 0.076248 -0.084214 35O 1dz2 -0.248350 -0.160198 0.023229 -0.011454 0.006001 -0.010319 35O 1dxz -0.114420 -0.296247 0.014299 -0.017604 0.004317 0.001851 35O 1dyz -0.272276 -0.243216 0.003820 -0.001595 0.003187 -0.000805 35O 1dx2y2 0.180301 0.252949 -0.009376 0.017491 0.001065 -0.000195 35O 1dxy 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-------- -------- -------- 0Cr 1s 0.000818 -0.000508 -0.000614 0.000937 -0.000089 0.000135 0Cr 2s 0.002349 -0.002030 -0.002308 0.002602 -0.000380 0.000469 0Cr 3s 0.016273 -0.010985 -0.013061 0.018516 -0.001972 0.002823 0Cr 4s -0.026907 0.031072 0.034277 -0.028663 0.005878 -0.006827 0Cr 5s -0.143669 -0.166485 -0.147198 -0.190710 -0.027709 0.012806 0Cr 6s -0.014642 -0.013834 -0.007773 -0.021118 0.007555 -0.014647 0Cr 1pz -0.000287 -0.001458 -0.001945 -0.000705 -0.001127 0.002204 0Cr 1px 0.001569 -0.000806 -0.000487 0.001709 -0.000832 0.000479 0Cr 1py 0.000054 0.001562 -0.001446 0.000353 0.002320 0.001325 0Cr 2pz 0.001436 0.007800 0.010485 0.003707 0.005782 -0.011563 0Cr 2px -0.008233 0.004444 0.002687 -0.008891 0.004346 -0.002533 0Cr 2py -0.000201 -0.008321 0.007749 -0.001817 -0.012026 -0.007011 0Cr 3pz -0.002707 -0.026742 -0.036343 -0.010584 -0.013986 0.029064 0Cr 3px 0.029261 -0.017090 -0.009528 0.030044 -0.011727 0.007553 0Cr 3py -0.002802 0.027862 -0.026973 0.007914 0.029884 0.017152 0Cr 1dz2 -0.001742 0.001529 0.001660 0.000436 0.000917 -0.002093 0Cr 1dxz -0.000064 -0.002281 -0.003756 -0.001183 -0.001358 0.003575 0Cr 1dyz -0.002996 -0.000806 -0.001486 0.002906 -0.001550 -0.000164 0Cr 1dx2y2 0.000341 -0.001659 0.000178 0.000650 -0.002251 0.000145 0Cr 1dxy -0.001552 0.003528 -0.003006 0.001311 0.003778 0.002656 0Cr 2dz2 0.009636 -0.007335 -0.005682 -0.003736 -0.002350 0.006185 0Cr 2dxz -0.000807 0.009761 0.015649 0.004730 0.003385 -0.009782 0Cr 2dyz 0.018170 0.001141 0.009032 -0.017579 0.004161 0.001117 0Cr 2dx2y2 -0.001423 0.006966 -0.000549 -0.003731 0.006508 -0.000669 0Cr 2dxy 0.009837 -0.015415 0.013679 -0.008346 -0.010910 -0.007670 0Cr 3dz2 -0.044910 0.046292 -0.026412 0.009017 0.007048 -0.025526 0Cr 3dxz 0.009954 -0.044194 -0.063899 -0.013151 -0.010333 0.029796 0Cr 3dyz -0.076953 0.069443 -0.118624 0.077096 -0.016882 -0.020258 0Cr 3dx2y2 0.016054 0.000377 0.016875 0.024606 -0.018241 -0.000015 0Cr 3dxy -0.052710 0.078956 -0.065376 0.050493 0.030340 0.015248 0Cr 4pz -0.069003 0.010808 0.025329 -0.111267 0.004910 -0.000596 0Cr 4px -0.096789 0.026769 -0.004942 -0.070852 0.012063 -0.021124 0Cr 4py 0.133826 0.018594 0.018061 -0.112680 0.025980 0.024891 0Cr 4dz2 -0.027646 0.008111 -0.005545 -0.050337 -0.003351 0.000051 0Cr 4dxz -0.048759 0.003583 0.009644 -0.055876 -0.001374 0.007249 0Cr 4dyz 0.003834 0.036630 -0.017727 -0.039968 -0.006759 -0.000063 0Cr 4dx2y2 0.061603 0.010442 -0.012427 0.068381 -0.000338 -0.007687 0Cr 4dxy 0.043542 0.015355 -0.016983 0.027218 -0.000433 -0.004786 0Cr 1f0 0.001491 0.000239 -0.000550 0.000767 0.003325 0.001124 0Cr 1f+1 0.000125 -0.000292 -0.000155 -0.000403 -0.000713 0.001889 0Cr 1f-1 0.000011 -0.000228 -0.000394 -0.001298 0.002243 0.006539 0Cr 1f+2 -0.000012 0.000479 0.000847 -0.000422 0.003433 -0.004220 0Cr 1f-2 0.000536 -0.000498 0.000999 -0.000934 0.004400 0.001943 0Cr 1f+3 -0.000780 -0.000229 0.000177 -0.000986 -0.003759 0.000595 0Cr 1f-3 -0.001250 0.000620 -0.000324 -0.000015 0.002147 0.001534 1Cr 1s 0.000807 0.000519 0.000337 0.001065 0.000089 -0.000099 1Cr 2s 0.002308 0.002060 0.001514 0.003117 0.000380 -0.000554 1Cr 3s 0.016041 0.011196 0.007538 0.021278 0.001967 -0.002393 1Cr 4s -0.026302 -0.031412 -0.025198 -0.036701 -0.005871 0.009194 1Cr 5s -0.146570 0.164240 0.193362 -0.144251 0.027726 -0.049748 1Cr 6s -0.014802 0.013626 0.013205 -0.018170 -0.007558 0.018130 1Cr 1pz 0.000308 -0.001452 -0.002060 0.000151 -0.001124 0.002248 1Cr 1px -0.001554 -0.000828 -0.000005 -0.001774 -0.000829 0.000328 1Cr 1py -0.000077 0.001559 -0.001295 -0.000730 0.002314 0.001293 1Cr 2pz -0.001544 0.007762 0.011075 -0.000723 0.005764 -0.011770 1Cr 2px 0.008147 0.004555 0.000175 0.009264 0.004332 -0.001801 1Cr 2py 0.000321 -0.008301 0.006953 0.003841 -0.011991 -0.006856 1Cr 3pz 0.003087 -0.026663 -0.037799 0.000330 -0.013958 0.029612 1Cr 3px -0.028964 -0.017494 -0.001025 -0.031450 -0.011705 0.005751 1Cr 3py 0.002396 0.027860 -0.023788 -0.014907 0.029831 0.016869 1Cr 1dz2 -0.001717 -0.001550 -0.001709 -0.000028 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0.004852 -0.000623 1Cr 4px 0.096165 0.028112 -0.023958 0.066596 0.012028 -0.020806 1Cr 4py -0.134117 0.016778 -0.013262 0.113264 0.026068 0.023856 1Cr 4dz2 -0.027521 -0.008516 0.018988 -0.046946 0.003354 -0.004436 1Cr 4dxz -0.048701 -0.004305 0.005859 -0.056398 0.001379 -0.012166 1Cr 4dyz 0.004373 -0.036573 0.027899 -0.033666 0.006752 -0.000235 1Cr 4dx2y2 0.061747 -0.009535 -0.006578 0.069186 0.000325 0.018444 1Cr 4dxy 0.043764 -0.014708 0.008963 0.030800 0.000425 0.010190 1Cr 1f0 -0.001494 0.000220 -0.000320 -0.000888 0.003325 0.001110 1Cr 1f+1 -0.000120 -0.000293 -0.000257 0.000348 -0.000711 0.001873 1Cr 1f-1 -0.000006 -0.000228 -0.000736 0.001140 0.002243 0.006505 1Cr 1f+2 0.000007 0.000482 0.000701 0.000636 0.003432 -0.004276 1Cr 1f-2 -0.000528 -0.000504 0.000706 0.001170 0.004396 0.002009 1Cr 1f+3 0.000785 -0.000219 -0.000099 0.000999 -0.003756 0.000575 1Cr 1f-3 0.001242 0.000637 -0.000315 -0.000072 0.002144 0.001473 2C 1s -0.052930 -0.011743 -1.054654 0.809223 -0.005354 -0.353029 2C 2s 0.070075 0.015533 1.402816 -1.076373 0.007057 0.471818 2C 3s -0.087114 -0.013242 -1.672411 1.290793 -0.015303 -0.668447 2C 4s -0.009317 -0.041689 -1.236874 0.888302 0.076671 0.850784 2C 5s -0.127923 0.120872 -1.246830 1.043436 -0.136306 -1.602665 2C 1pz 0.001330 0.000426 0.029245 -0.023484 0.000690 0.022037 2C 1px 0.000691 -0.000129 0.012060 -0.009291 0.000140 0.011018 2C 1py 0.002658 -0.000019 0.058091 -0.045725 0.003042 0.039977 2C 2pz 0.011296 -0.023979 -0.265475 0.137722 0.054329 0.738833 2C 2px 0.005783 -0.009790 0.072549 -0.061848 0.003752 0.077501 2C 2py 0.007797 -0.012242 0.001016 -0.034933 0.040072 0.411762 2C 3pz -0.013880 0.019373 -0.177609 0.188535 -0.015083 -0.311835 2C 3px 0.005868 0.004430 0.172107 -0.107969 -0.004797 -0.084183 2C 3py 0.015310 0.016568 0.056643 0.006236 -0.054769 -0.238139 2C 1dz2 0.001793 0.000357 0.027408 -0.021760 -0.001986 0.007188 2C 1dxz 0.002954 0.001141 0.052572 -0.041146 -0.000372 0.017326 2C 1dyz 0.001748 0.000080 0.049354 -0.038903 0.000955 0.010614 2C 1dx2y2 -0.002401 0.000005 -0.046061 0.036012 -0.000749 -0.011915 2C 1dxy -0.001027 -0.000180 -0.022341 0.017044 -0.000844 -0.010978 2C 2dz2 0.003867 -0.009372 0.008681 -0.017306 0.016964 0.100132 2C 2dxz -0.002088 -0.001749 -0.039897 0.024193 0.009204 0.095347 2C 2dyz 0.010448 -0.004135 0.044613 -0.044219 0.006200 0.102984 2C 2dx2y2 -0.001754 0.000507 0.035709 -0.019298 -0.000955 -0.128771 2C 2dxy 0.001814 -0.001793 0.002340 -0.002100 -0.001314 -0.018018 2C 1f0 -0.001039 -0.000979 -0.020239 0.016699 -0.001608 -0.031503 2C 1f+1 -0.003213 -0.000200 -0.078952 0.061317 -0.002862 -0.055261 2C 1f-1 -0.000508 -0.000087 -0.011359 0.011315 -0.005763 -0.078942 2C 1f+2 0.008183 0.001817 0.175552 -0.135983 0.002558 0.088624 2C 1f-2 -0.001002 -0.000309 -0.024310 0.018636 -0.001243 -0.027350 2C 1f+3 0.000183 0.000300 0.012566 -0.009724 0.000063 -0.002748 2C 1f-3 0.005348 0.001953 0.111135 -0.083917 -0.001613 -0.003414 3C 1s 0.968870 -0.949507 0.015454 0.047085 0.271395 -0.039881 3C 2s -1.282963 1.257395 -0.020511 -0.062661 -0.361214 0.053212 3C 3s 1.499805 -1.461431 0.024197 0.070248 0.493653 -0.075085 3C 4s 0.874673 -0.919615 -0.000857 0.089552 -0.850893 0.113340 3C 5s 1.216430 -1.120847 0.121638 -0.063888 1.452903 -0.120029 3C 1pz -0.068241 0.066142 -0.001484 -0.003302 -0.030181 0.004220 3C 1px 0.022621 -0.021862 -0.000395 0.001365 -0.006469 0.000463 3C 1py 0.036323 -0.035128 0.001423 0.001641 0.024546 -0.001444 3C 2pz 0.020496 -0.062710 -0.013763 0.015862 -0.496531 0.061414 3C 2px -0.104181 0.081509 -0.013865 -0.000154 -0.219823 0.031056 3C 2py -0.055490 0.109744 0.008403 -0.020306 0.622254 -0.067871 3C 3pz 0.142441 -0.109319 0.011920 -0.009807 0.187607 -0.036897 3C 3px -0.106229 0.133869 0.014506 -0.005863 0.196009 -0.011572 3C 3py -0.110733 0.059485 -0.017042 -0.004500 -0.255022 -0.015387 3C 1dz2 -0.033739 0.033506 -0.000178 -0.001173 -0.004291 0.003046 3C 1dxz -0.031511 0.030103 0.000143 -0.001608 -0.005920 0.001177 3C 1dyz -0.025142 0.025437 -0.000600 -0.000478 -0.014749 0.001030 3C 1dx2y2 0.045081 -0.043158 0.000932 0.002318 0.007180 0.000068 3C 1dxy 0.057083 -0.054653 0.001070 0.002948 0.015799 -0.002393 3C 2dz2 -0.024087 0.021548 -0.004588 -0.004709 -0.042790 -0.003893 3C 2dxz 0.036043 -0.042355 -0.000547 0.004310 -0.104058 0.009976 3C 2dyz 0.062998 -0.050625 0.006136 -0.004024 0.054538 -0.003622 3C 2dx2y2 0.011675 -0.005207 0.001412 -0.003718 0.112868 -0.018978 3C 2dxy -0.004572 0.012448 0.001534 -0.004302 0.083884 -0.012327 3C 1f0 0.049362 -0.048527 -0.000002 0.002601 -0.014738 0.001003 3C 1f+1 -0.009685 0.009890 0.000491 -0.000556 0.025002 -0.002274 3C 1f-1 0.019137 -0.019498 0.000461 0.001464 -0.020676 0.001682 3C 1f+2 -0.072397 0.070434 -0.002057 -0.003292 -0.053056 0.006586 3C 1f-2 -0.171029 0.167289 -0.004100 -0.008726 -0.092168 0.010318 3C 1f+3 -0.010660 0.011240 0.001271 -0.001050 0.053763 -0.005994 3C 1f-3 -0.021600 0.020587 -0.000745 -0.001220 -0.024260 0.002817 4C 1s -0.005621 -0.016967 -0.382862 0.256142 0.076147 0.951193 4C 2s 0.007756 0.022783 0.517073 -0.346236 -0.102950 -1.286016 4C 3s -0.020264 -0.037052 -0.611240 0.430974 0.119735 1.349477 4C 4s 0.045136 0.073377 -0.125412 0.014450 -0.055930 0.071759 4C 5s 0.150767 -0.001975 0.201189 -0.109497 0.156198 1.446758 4C 1pz 0.000950 0.000625 0.042152 -0.028870 -0.002323 0.021470 4C 1px 0.000477 0.000259 0.004244 -0.003887 -0.001474 0.006267 4C 1py -0.000735 0.000942 0.025159 -0.017442 0.005680 0.016177 4C 2pz 0.000635 -0.029971 -1.017492 0.671144 0.111284 1.221937 4C 2px 0.004027 0.002707 -0.089065 0.061007 0.025769 0.246956 4C 2py 0.006323 -0.018746 -0.611171 0.402101 0.042128 0.790162 4C 3pz 0.017422 0.107191 -0.051582 0.209900 -0.104386 -0.494056 4C 3px 0.015874 -0.021808 0.127351 -0.033273 -0.012187 -0.044083 4C 3py -0.004401 0.039486 0.033034 0.092994 0.013660 -0.264485 4C 1dz2 0.000358 0.000646 0.015529 -0.012843 -0.000854 -0.022063 4C 1dxz 0.001720 0.002739 0.052956 -0.034608 -0.008001 -0.105191 4C 1dyz 0.000509 -0.002817 -0.026971 0.013023 0.007009 0.093351 4C 1dx2y2 -0.001716 -0.003119 -0.074481 0.048190 0.014087 0.174079 4C 1dxy -0.001373 -0.002566 -0.042646 0.026103 0.009779 0.122348 4C 2dz2 0.006686 0.006659 0.413029 -0.282166 -0.026641 -0.316394 4C 2dxz -0.001054 0.005379 0.326958 -0.222431 -0.025873 -0.327980 4C 2dyz 0.009820 0.019699 0.382122 -0.258304 -0.026677 -0.213022 4C 2dx2y2 -0.000279 -0.004078 -0.454835 0.311290 0.037895 0.472629 4C 2dxy 0.005940 0.008021 -0.121693 0.086289 0.008493 0.166227 4C 1f0 -0.001033 0.000721 -0.000953 0.003920 -0.005539 -0.073528 4C 1f+1 -0.002103 0.000456 0.042537 -0.023007 -0.011314 -0.158611 4C 1f-1 -0.003827 -0.001755 -0.100400 0.076629 -0.000162 -0.027840 4C 1f+2 0.002274 -0.000369 -0.007373 -0.000515 0.008096 0.130196 4C 1f-2 -0.000506 -0.001191 -0.035564 0.026915 0.001681 0.011792 4C 1f+3 0.000119 -0.001132 -0.025179 0.018112 0.001878 0.025247 4C 1f-3 -0.001813 -0.000210 0.041796 -0.024390 -0.008493 -0.131568 5C 1s 0.250263 -0.270395 -0.020802 0.033764 -0.957118 0.098273 5C 2s -0.337693 0.364609 0.027843 -0.045376 1.292557 -0.132816 5C 3s 0.428960 -0.445303 -0.027130 0.042968 -1.347868 0.131751 5C 4s 0.041345 -0.092165 0.004964 0.045972 -0.087469 0.053308 5C 5s -0.261590 0.279813 -0.062042 0.126272 -1.375397 0.075431 5C 1pz -0.026572 0.029028 -0.001077 -0.001727 -0.009617 0.005944 5C 1px -0.013800 0.013648 -0.000431 -0.000775 -0.009814 0.001520 5C 1py 0.032239 -0.035100 -0.000284 0.003283 0.018977 0.001606 5C 2pz 0.516477 -0.577094 -0.016625 0.065383 -0.857585 0.074697 5C 2px 0.206512 -0.218239 0.003125 0.026940 -0.539497 0.067580 5C 2py -0.631658 0.705463 0.026079 -0.084343 1.094929 -0.139455 5C 3pz 0.124777 -0.033359 0.057659 -0.013489 0.334801 0.054209 5C 3px -0.019728 0.116064 -0.009138 -0.029551 0.136891 -0.020507 5C 3py -0.169514 0.057148 -0.062182 0.038048 -0.392424 0.041708 5C 1dz2 -0.025416 0.028576 0.003342 -0.003485 0.105161 -0.011734 5C 1dxz -0.031999 0.034178 0.002687 -0.002774 0.090181 -0.009746 5C 1dyz -0.025113 0.033634 0.004435 -0.004504 0.148676 -0.015078 5C 1dx2y2 0.041839 -0.045594 -0.002928 0.005275 -0.151513 0.015234 5C 1dxy 0.013112 -0.012800 -0.000384 0.001329 -0.010668 0.001121 5C 2dz2 -0.126479 0.133111 -0.003462 -0.017654 0.201791 -0.028233 5C 2dxz -0.307855 0.335302 0.006820 -0.037166 0.388961 -0.041742 5C 2dyz 0.201954 -0.221272 0.000194 0.010680 -0.080812 0.009889 5C 2dx2y2 0.389267 -0.412540 -0.003974 0.040463 -0.494817 0.058006 5C 2dxy 0.266664 -0.292676 -0.008782 0.025933 -0.283493 0.025197 5C 1f0 -0.070772 0.072973 0.001166 -0.006586 0.065763 -0.006497 5C 1f+1 -0.013538 0.018045 0.003027 -0.004352 0.124597 -0.013458 5C 1f-1 -0.038182 0.039019 -0.000205 -0.003002 0.011847 -0.001691 5C 1f+2 -0.045315 0.045858 -0.001432 -0.003038 -0.018467 0.001585 5C 1f-2 -0.036678 0.031579 -0.003616 0.001121 -0.105729 0.011437 5C 1f+3 0.024193 -0.018557 0.002627 -0.002616 0.132051 -0.015823 5C 1f-3 0.027815 -0.032430 -0.002968 0.006356 -0.129371 0.014516 6C 1s 0.246299 0.274064 0.010858 0.038150 0.956986 -0.036002 6C 2s -0.332348 -0.369559 -0.014483 -0.051240 -1.292378 0.048617 6C 3s 0.422412 0.451576 0.014447 0.048730 1.347665 -0.040768 6C 4s 0.040025 0.092798 -0.017245 0.042905 0.087511 -0.063553 6C 5s -0.257389 -0.283574 0.025518 0.138377 1.375187 0.019214 6C 1pz 0.026143 0.029414 -0.001507 0.001372 -0.009617 0.005100 6C 1px 0.013596 0.013846 -0.000625 0.000627 -0.009812 0.000825 6C 1py -0.031719 -0.035568 0.000618 -0.003239 0.018976 0.002832 6C 2pz -0.507979 -0.584627 0.001753 -0.067469 -0.857442 0.019804 6C 2px -0.203272 -0.221237 0.010309 -0.025057 -0.539450 0.032941 6C 2py 0.621266 0.714674 0.002202 0.088282 1.094754 -0.068237 6C 3pz -0.124253 -0.035202 0.051860 0.028622 0.334812 0.068328 6C 3px 0.018019 0.116330 -0.016803 0.025973 0.136898 -0.015596 6C 3py 0.168634 0.059648 -0.049554 -0.053489 -0.392450 0.023130 6C 1dz2 -0.024998 -0.028948 -0.002271 -0.004261 -0.105149 0.005023 6C 1dxz -0.031497 -0.034647 -0.001833 -0.003400 -0.090167 0.003892 6C 1dyz -0.024621 -0.034003 -0.003047 -0.005540 -0.148656 0.005641 6C 1dx2y2 0.041172 0.046208 0.001386 0.005872 0.151494 -0.005462 6C 1dxy 0.012923 0.012992 0.000008 0.001385 0.010665 -0.000378 6C 2dz2 -0.124516 -0.134960 0.008119 -0.016056 -0.201763 0.015195 6C 2dxz -0.302911 -0.339791 0.003533 -0.037636 -0.388890 0.016493 6C 2dyz 0.198672 0.224201 -0.003090 0.010229 0.080794 -0.003690 6C 2dx2y2 0.383178 0.418218 -0.007159 0.040029 0.494745 -0.026335 6C 2dxy 0.262347 0.296559 0.001409 0.027355 0.283431 -0.006583 6C 1f0 0.069695 0.074004 -0.000666 0.006657 0.065746 -0.002189 6C 1f+1 0.013277 0.018247 0.001733 0.005010 0.124586 -0.005556 6C 1f-1 0.037606 0.039575 -0.001014 0.002835 0.011843 -0.000848 6C 1f+2 0.044636 0.046519 -0.002204 0.002537 -0.018462 0.000564 6C 1f-2 0.036206 0.032112 -0.003178 -0.002061 -0.105712 0.004823 6C 1f+3 -0.023911 -0.018903 0.001823 0.003231 0.132043 -0.007492 6C 1f-3 -0.027341 -0.032839 -0.001132 -0.006924 -0.129352 0.006213 7C 1s -0.005853 0.016879 0.299063 0.350325 -0.076094 -0.913812 7C 2s 0.008066 -0.022662 -0.403815 -0.473424 0.102878 1.235458 7C 3s -0.020783 0.036739 0.471473 0.580505 -0.119655 -1.295454 7C 4s 0.046237 -0.072686 0.116836 0.047932 0.055917 -0.076471 7C 5s 0.150717 0.004188 -0.164027 -0.159931 -0.156077 -1.394263 7C 1pz -0.000957 0.000610 0.032748 0.039216 -0.002324 0.020456 7C 1px -0.000483 0.000252 0.003031 0.004890 -0.001474 0.005976 7C 1py 0.000722 0.000952 0.019489 0.023609 0.005679 0.015523 7C 2pz -0.000254 -0.029958 -0.797417 -0.921829 0.111213 1.176517 7C 2px -0.004038 0.002642 -0.069173 -0.082830 0.025751 0.236841 7C 2py -0.006072 -0.018829 -0.479253 -0.552704 0.042081 0.759856 7C 3pz -0.018993 0.106957 0.007220 -0.216017 -0.104431 -0.461518 7C 3px -0.015544 -0.022032 0.113561 0.066540 -0.012193 -0.042487 7C 3py 0.003827 0.039566 0.056990 -0.080557 0.013620 -0.244369 7C 1dz2 0.000367 -0.000641 -0.011466 -0.016573 0.000854 0.021054 7C 1dxz 0.001756 -0.002714 -0.041589 -0.047667 0.007996 0.100919 7C 1dyz 0.000468 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0.016545 -0.007498 0Cr 5s -0.485911 -0.114484 0.190043 -0.265495 -0.138108 -0.001952 0Cr 6s 0.046342 0.009908 0.009965 0.102459 0.007767 0.017201 0Cr 1pz -0.000736 -0.000223 -0.000076 -0.000269 -0.000405 0.002600 0Cr 1px 0.001954 0.000627 0.000158 0.001803 0.000710 0.000808 0Cr 1py 0.000328 0.000022 0.000034 0.000349 0.000154 -0.000443 0Cr 2pz 0.003591 0.001088 0.000406 0.001173 0.001889 -0.011257 0Cr 2px -0.009440 -0.003080 -0.000907 -0.008150 -0.003583 -0.003382 0Cr 2py -0.001518 -0.000106 -0.000199 -0.001569 -0.000755 0.001841 0Cr 3pz -0.008975 -0.003017 -0.003038 -0.005195 -0.002325 0.025169 0Cr 3px 0.023257 0.007965 0.006953 0.030903 0.003855 0.005187 0Cr 3py 0.002729 -0.000094 0.001746 0.006275 0.000800 -0.004993 0Cr 1dz2 -0.001826 0.003440 -0.000979 -0.001006 -0.001643 0.000015 0Cr 1dxz -0.001283 -0.001143 -0.000790 -0.001441 -0.001178 0.000134 0Cr 1dyz -0.002512 0.009095 -0.000378 -0.000584 -0.000482 0.000109 0Cr 1dx2y2 0.001755 0.001829 0.001739 0.003750 0.001520 0.000199 0Cr 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0.000046 1Cr 2dz2 0.012233 -0.013309 -0.009662 -0.004445 0.000855 0.002472 1Cr 2dxz 0.008940 0.005823 -0.011253 -0.003478 0.003786 -0.002016 1Cr 2dyz 0.010685 -0.037860 -0.003380 -0.001826 -0.000840 -0.001453 1Cr 2dx2y2 -0.015079 -0.009373 0.025393 0.008717 -0.006683 -0.003180 1Cr 2dxy -0.002785 -0.017465 0.009066 0.003100 -0.003344 -0.000527 1Cr 3dz2 -0.094535 0.042364 0.078217 0.045565 -0.048717 -0.036618 1Cr 3dxz -0.077931 -0.031999 0.087646 0.054445 -0.066100 0.046647 1Cr 3dyz -0.053531 0.147571 0.030932 0.018428 -0.008869 0.020852 1Cr 3dx2y2 0.137431 0.052894 -0.156442 -0.090829 0.101389 0.038835 1Cr 3dxy 0.042438 0.073626 -0.059541 -0.038274 0.046290 0.000900 1Cr 4pz -0.001477 -0.005013 0.076301 0.079709 -0.053999 0.369248 1Cr 4px 0.004575 0.003542 -0.330272 -0.214871 0.162949 0.084889 1Cr 4py -0.014859 -0.007634 -0.071255 -0.048460 0.038745 -0.078407 1Cr 4dz2 -0.056953 -0.041211 -0.068629 0.008024 -0.035170 -0.025817 1Cr 4dxz -0.064283 -0.007856 -0.098758 0.006425 -0.036130 0.025215 1Cr 4dyz -0.002562 -0.079800 -0.008050 0.006127 -0.006862 0.005626 1Cr 4dx2y2 0.140861 0.016714 0.069214 -0.030122 0.065835 0.033230 1Cr 4dxy 0.071031 -0.009471 0.029932 -0.015521 0.032452 0.003869 1Cr 1f0 -0.000235 0.001630 -0.002960 -0.001049 0.001394 -0.001112 1Cr 1f+1 -0.000206 -0.002555 0.003654 0.000608 -0.001665 -0.002003 1Cr 1f-1 -0.000697 0.002370 0.000474 0.000149 -0.000296 -0.001222 1Cr 1f+2 -0.000641 0.001856 0.003486 0.001122 -0.001862 0.002597 1Cr 1f-2 0.000906 -0.005298 0.001585 0.000578 -0.000820 0.001269 1Cr 1f+3 -0.000291 0.000108 0.005442 0.001485 -0.002655 -0.000695 1Cr 1f-3 -0.000868 0.002740 0.003772 0.001084 -0.002009 0.000381 2C 1s -0.163210 -0.252422 0.000331 -0.000802 0.000422 -0.000271 2C 2s 0.218115 0.337899 -0.000730 0.001652 -0.000841 0.000513 2C 3s -0.305904 -0.528407 0.010724 -0.019151 0.003278 0.002235 2C 4s 0.371926 1.004560 -0.025300 0.067744 -0.004932 -0.023450 2C 5s -0.893673 -0.808048 -0.060176 -0.062595 0.085114 0.059129 2C 1pz 0.009493 0.011589 0.001057 -0.001023 0.000471 -0.000921 2C 1px 0.005357 0.007747 0.000225 -0.000946 0.000086 -0.000272 2C 1py 0.016803 0.028309 0.001072 -0.001233 0.000896 -0.001568 2C 2pz 0.323365 0.739794 -0.030432 0.033702 -0.009682 -0.009886 2C 2px 0.040179 0.077246 -0.026627 -0.000369 0.022219 -0.013978 2C 2py 0.180274 0.417984 -0.028799 0.027510 -0.001621 -0.005769 2C 3pz -0.154302 -0.099506 -0.000482 -0.028889 -0.038242 0.059365 2C 3px -0.051899 -0.052614 0.064217 0.037034 0.127884 -0.130474 2C 3py -0.111176 -0.124992 0.020037 -0.015744 0.028406 -0.030234 2C 1dz2 0.002368 0.006232 -0.000593 0.002146 0.000502 -0.002355 2C 1dxz 0.007982 0.012475 -0.001420 -0.000993 -0.000266 0.002151 2C 1dyz 0.002765 0.010143 -0.001516 0.001456 0.000178 -0.000509 2C 1dx2y2 -0.004558 -0.009038 0.000422 0.000076 -0.000653 0.001155 2C 1dxy -0.005002 -0.007908 -0.001784 -0.001455 -0.002036 0.002975 2C 2dz2 0.046195 0.109519 -0.009533 0.004783 -0.018360 0.014435 2C 2dxz 0.035926 0.092636 0.002045 0.002550 0.021587 -0.025401 2C 2dyz 0.050935 0.111248 -0.010379 0.009271 -0.003982 -0.002242 2C 2dx2y2 -0.057483 -0.117944 0.001302 0.002271 0.003550 -0.001599 2C 2dxy -0.004252 -0.014404 0.000319 0.006074 0.025961 -0.021292 2C 1f0 -0.014706 -0.023901 0.000580 0.001732 0.000606 -0.002071 2C 1f+1 -0.026007 -0.040069 -0.000765 -0.000933 -0.001360 0.001330 2C 1f-1 -0.035989 -0.063063 -0.000303 0.001850 0.000429 -0.001288 2C 1f+2 0.041853 0.061486 -0.000534 -0.001143 -0.000026 0.000977 2C 1f-2 -0.012804 -0.020467 -0.001462 -0.000676 -0.001285 0.001344 2C 1f+3 -0.001575 -0.002410 -0.000856 -0.000407 -0.001105 0.001440 2C 1f-3 -0.001969 -0.006698 0.000206 -0.000675 0.000606 -0.000297 3C 1s -0.219624 0.119037 0.000334 -0.000625 0.000672 -0.000663 3C 2s 0.292506 -0.158823 -0.000717 0.001288 -0.001311 0.001268 3C 3s -0.415238 0.254170 0.007168 -0.021361 -0.000851 0.004704 3C 4s 0.818819 -0.663569 -0.013982 0.093382 0.011156 -0.038149 3C 5s -1.166027 0.173282 -0.053876 -0.097282 0.066740 0.113898 3C 1pz 0.022979 -0.010272 0.000269 -0.000346 0.000315 -0.000897 3C 1px 0.004791 -0.001947 0.000754 -0.001590 0.000420 -0.001143 3C 1py -0.017444 0.008919 -0.000813 0.001708 -0.000298 0.000953 3C 2pz 0.440755 -0.322251 -0.020100 0.026599 -0.007906 -0.006010 3C 2px 0.201915 -0.143125 -0.029256 0.019018 0.021922 -0.018509 3C 2py -0.550998 0.412135 0.019064 -0.042731 0.004877 0.009371 3C 3pz -0.123371 -0.021180 -0.000168 -0.021973 -0.046618 0.072698 3C 3px -0.153227 0.038867 0.063643 0.027307 0.131928 -0.151208 3C 3py 0.158402 -0.020363 0.002353 0.035187 0.036606 -0.054306 3C 1dz2 0.003452 0.000384 0.000753 0.000762 0.000742 -0.001971 3C 1dxz 0.004348 -0.003375 -0.000786 0.000089 0.000005 0.001399 3C 1dyz 0.012706 -0.003531 0.001228 -0.001976 0.001128 0.000398 3C 1dx2y2 -0.005063 0.005245 -0.000319 -0.001638 -0.001695 0.003158 3C 1dxy -0.012424 0.008829 0.002259 0.000666 0.000226 -0.001739 3C 2dz2 0.032524 -0.027525 -0.001890 -0.002265 -0.015651 0.014695 3C 2dxz 0.089565 -0.073992 0.000855 0.003107 0.012842 -0.019713 3C 2dyz -0.059482 0.045236 0.009076 -0.014240 0.013146 -0.008911 3C 2dx2y2 -0.101418 0.068982 0.005544 0.001601 0.025317 -0.022501 3C 2dxy -0.078753 0.057924 0.002592 -0.005400 -0.022019 0.023267 3C 1f0 0.012419 -0.008410 0.000996 0.000031 -0.000198 -0.000688 3C 1f+1 -0.021213 0.011734 -0.000090 0.000042 -0.000291 0.000462 3C 1f-1 0.017599 -0.010218 -0.000182 -0.001722 -0.000586 0.002125 3C 1f+2 0.043090 -0.023317 -0.001364 -0.003534 -0.001968 0.003458 3C 1f-2 0.074623 -0.038890 0.000263 -0.001446 0.000225 0.000531 3C 1f+3 -0.045629 0.024590 -0.000657 -0.000467 -0.001179 0.001044 3C 1f-3 0.019874 -0.010655 -0.001238 -0.001400 -0.001095 0.002039 4C 1s 0.442553 0.820681 -0.001186 -0.000211 0.000529 -0.001871 4C 2s -0.598538 -1.112215 0.002469 0.000397 -0.001275 0.004209 4C 3s 0.639447 1.248489 -0.059083 0.038457 0.016946 -0.009107 4C 4s -0.060110 -0.271099 0.310251 -0.213092 -0.062625 -0.007904 4C 5s 0.610624 1.532245 0.126880 -0.105717 -0.073222 0.009023 4C 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-0.005847 0.251053 -0.157452 4C 2dyz -0.092312 -0.230921 0.023364 -0.024792 0.004191 0.004233 4C 2dx2y2 0.195202 0.444426 0.023686 -0.023293 -0.002497 -0.013626 4C 2dxy 0.071964 0.148649 0.002134 -0.029477 0.167683 -0.123542 4C 1f0 -0.034040 -0.058417 -0.005647 0.000960 0.000966 0.000468 4C 1f+1 -0.073597 -0.128916 -0.005842 0.006881 0.007406 -0.002737 4C 1f-1 -0.014502 -0.011163 -0.001226 0.002963 -0.010987 0.006729 4C 1f+2 0.060331 0.101770 0.010776 -0.002019 -0.020991 0.012132 4C 1f-2 0.005908 0.012548 -0.000101 0.000715 0.016382 -0.013402 4C 1f+3 0.011555 0.023660 0.005271 0.003327 -0.014545 0.006956 4C 1f-3 -0.061447 -0.109557 -0.002029 0.007308 -0.020912 0.014040 5C 1s 0.825971 -0.495997 -0.000974 0.000081 0.000792 -0.002026 5C 2s -1.116842 0.672006 0.002046 -0.000214 -0.001834 0.004568 5C 3s 1.207920 -0.764224 -0.046145 0.046301 0.018269 -0.014826 5C 4s -0.140539 0.200416 0.239965 -0.248375 -0.063413 0.020531 5C 5s 1.262455 -0.990792 0.115825 -0.077424 -0.063294 0.009025 5C 1pz 0.010985 -0.004602 -0.005010 -0.001157 -0.008280 0.010637 5C 1px 0.009191 -0.004391 0.006840 0.005413 0.026541 -0.034229 5C 1py -0.016378 0.008079 0.002669 0.001897 0.004303 -0.006024 5C 2pz 0.729313 -0.483395 0.044501 -0.004735 -0.201418 0.134910 5C 2px 0.459474 -0.300929 -0.026957 -0.035026 0.576084 -0.463446 5C 2py -0.944465 0.618511 -0.039518 0.004891 0.121700 -0.062409 5C 3pz -0.183408 -0.292407 0.063994 -0.020725 0.094752 -0.047998 5C 3px -0.060261 -0.220020 -0.076156 -0.112839 -0.341685 0.317182 5C 3py 0.235488 0.471605 -0.069619 0.059753 -0.056687 -0.004582 5C 1dz2 -0.088865 0.047411 -0.002695 -0.000325 -0.012094 0.014466 5C 1dxz -0.077513 0.040633 0.000016 0.004114 0.016379 -0.014675 5C 1dyz -0.125098 0.071336 0.001445 0.001571 0.012881 -0.011548 5C 1dx2y2 0.129511 -0.071285 0.004243 -0.001371 0.018529 -0.021166 5C 1dxy 0.009815 -0.003978 -0.001014 -0.003997 -0.024583 0.024685 5C 2dz2 -0.173089 0.126587 -0.005434 0.023277 -0.102012 0.079795 5C 2dxz -0.335484 0.241876 -0.018961 -0.003704 0.151000 -0.105904 5C 2dyz 0.082625 -0.072411 -0.034227 0.028544 0.120950 -0.093447 5C 2dx2y2 0.420601 -0.299191 0.005804 -0.024486 0.143556 -0.122967 5C 2dxy 0.247639 -0.182079 0.010509 0.019297 -0.218106 0.161347 5C 1f0 -0.057216 0.037285 -0.004435 -0.001231 0.014372 -0.008966 5C 1f+1 -0.104712 0.058999 -0.002590 0.006393 -0.012302 0.010693 5C 1f-1 -0.011190 0.008221 -0.000034 -0.000580 0.012328 -0.008828 5C 1f+2 0.013440 -0.002343 0.004200 0.000531 -0.003885 0.002173 5C 1f-2 0.087577 -0.046606 0.006707 -0.003408 -0.030577 0.022679 5C 1f+3 -0.110326 0.060799 -0.002028 0.009128 -0.011951 0.007266 5C 1f-3 0.110025 -0.063606 0.006820 -0.002568 0.002597 -0.004425 6C 1s 0.831142 -0.496014 -0.000174 0.000969 -0.000715 -0.001969 6C 2s -1.123828 0.672030 0.000407 -0.002031 0.001666 0.004445 6C 3s 1.214569 -0.764260 -0.050676 0.041269 -0.018184 -0.014806 6C 4s -0.136087 0.200487 0.271206 -0.213682 0.064746 0.021650 6C 5s 1.264706 -0.990921 0.088705 -0.107359 0.064396 0.009452 6C 1pz -0.011406 0.004597 -0.000645 -0.005109 -0.008269 -0.010699 6C 1px -0.009280 0.004389 0.004683 0.007364 0.026445 0.034331 6C 1py 0.016213 -0.008084 0.001619 0.002852 0.004303 0.006063 6C 2pz -0.732945 0.483399 -0.009133 0.043628 -0.201921 -0.136270 6C 2px -0.463359 0.300999 -0.032430 -0.030094 0.574428 0.465336 6C 2py 0.952415 -0.618479 0.008838 -0.038670 0.122652 0.063660 6C 3pz 0.178780 0.292274 -0.027045 0.061734 0.095622 0.049508 6C 3px 0.061638 0.220056 -0.104418 -0.087245 -0.340383 -0.318015 6C 3py -0.237981 -0.471592 0.066399 -0.063417 -0.058037 0.003102 6C 1dz2 -0.089511 0.047414 0.000042 0.002715 0.011988 0.014480 6C 1dxz -0.078036 0.040631 -0.004087 -0.000444 -0.016402 -0.014779 6C 1dyz -0.125895 0.071337 -0.001416 -0.001611 -0.012932 -0.011671 6C 1dx2y2 0.130309 -0.071291 0.001805 -0.004084 -0.018378 -0.021151 6C 1dxy 0.009871 -0.003975 0.003863 0.001426 0.024533 0.024796 6C 2dz2 -0.174754 0.126587 -0.023762 0.003090 0.101544 0.079897 6C 2dxz -0.337713 0.241867 0.001820 0.019111 -0.151261 -0.106944 6C 2dyz 0.083144 -0.072419 -0.031776 0.031133 -0.120704 -0.093855 6C 2dx2y2 0.423840 -0.299200 0.025047 -0.003321 -0.142593 -0.123081 6C 2dxy 0.248851 -0.182071 -0.018219 -0.012252 0.218057 0.162468 6C 1f0 0.057544 -0.037282 -0.000783 -0.004526 0.014392 0.009046 6C 1f+1 0.105448 -0.059004 0.006628 -0.001936 -0.012224 -0.010719 6C 1f-1 0.011285 -0.008218 -0.000578 -0.000084 0.012327 0.008884 6C 1f+2 -0.013520 0.002343 0.000108 0.004232 -0.003865 -0.002160 6C 1f-2 -0.088199 0.046602 -0.004052 0.006313 -0.030553 -0.022819 6C 1f+3 0.111229 -0.060802 0.009292 -0.001102 -0.011891 -0.007286 6C 1f-3 -0.110821 0.063607 -0.003244 0.006526 0.002538 0.004400 7C 1s 0.513372 0.821931 0.000096 0.001209 -0.000457 -0.001822 7C 2s -0.694285 -1.113904 -0.000158 -0.002512 0.001118 0.004101 7C 3s 0.739878 1.250265 -0.044176 0.054929 -0.016877 -0.009083 7C 4s -0.054457 -0.271012 0.243177 -0.287162 0.063977 -0.006932 7C 5s 0.718488 1.534134 0.117960 -0.115502 0.074386 0.009468 7C 1pz -0.013857 -0.017090 -0.000757 -0.005814 -0.006770 -0.008425 7C 1px -0.003949 -0.005183 0.005110 0.008637 0.026061 0.031333 7C 1py -0.008992 -0.011662 0.000128 0.001454 0.006640 0.007463 7C 2pz -0.624266 -1.115204 -0.019746 0.069435 -0.205806 -0.105291 7C 2px -0.138647 -0.231007 -0.030558 -0.066331 0.573682 0.399743 7C 2py -0.416005 -0.727560 -0.016207 0.007463 0.113778 0.102475 7C 3pz 0.450782 -0.260218 -0.058237 0.082245 0.102210 0.062509 7C 3px 0.024029 -0.082302 -0.085163 -0.108202 -0.325661 -0.259879 7C 3py 0.278632 -0.247698 -0.075944 0.017139 -0.066022 -0.064505 7C 1dz2 -0.013845 -0.016347 0.000028 0.003213 0.015857 0.015623 7C 1dxz -0.058685 -0.084208 -0.005150 -0.000644 -0.028060 -0.023595 7C 1dyz 0.049838 0.075759 -0.001227 0.000227 -0.000469 -0.001785 7C 1dx2y2 0.096262 0.142342 0.002980 -0.003250 -0.001061 -0.003678 7C 1dxy 0.067035 0.099900 -0.000573 -0.003024 -0.020435 -0.020461 7C 2dz2 -0.158354 -0.326502 -0.003854 -0.019425 0.138894 0.102112 7C 2dxz -0.156491 -0.316439 0.001748 0.041682 -0.250835 -0.158659 7C 2dyz -0.108190 -0.231211 0.026999 -0.020780 -0.004404 0.004095 7C 2dx2y2 0.230464 0.445055 0.025588 -0.021164 0.003155 -0.013246 7C 2dxy 0.084358 0.148883 0.029632 0.000782 -0.166963 -0.123946 7C 1f0 0.039513 0.058511 0.001523 -0.005520 0.000991 -0.000453 7C 1f+1 0.085409 0.129124 0.007432 -0.005112 0.007453 0.002791 7C 1f-1 0.016570 0.011199 0.003075 -0.000929 -0.010977 -0.006782 7C 1f+2 -0.070022 -0.101933 -0.003084 0.010506 -0.020982 -0.012214 7C 1f-2 -0.006784 -0.012567 0.000713 -0.000021 0.016319 0.013462 7C 1f+3 -0.013432 -0.023688 0.002787 0.005572 -0.014526 -0.007027 7C 1f-3 0.071246 0.109737 0.007486 -0.001290 -0.020806 -0.014074 8C 1s -0.222066 0.119037 0.000657 -0.000267 -0.000644 -0.000641 8C 2s 0.295766 -0.158823 -0.001357 0.000579 0.001255 0.001223 8C 3s -0.419823 0.254165 0.021974 -0.004971 0.000957 0.004852 8C 4s 0.825129 -0.663548 -0.094258 0.004572 -0.010519 -0.037895 8C 5s -1.171920 0.173370 0.091257 0.063157 -0.069528 0.111911 8C 1pz -0.023237 0.010271 -0.000372 0.000232 0.000301 0.000884 8C 1px -0.004813 0.001947 -0.001659 0.000588 0.000394 0.001125 8C 1py 0.017507 -0.008921 0.001783 -0.000635 -0.000268 -0.000931 8C 2pz -0.444197 0.322248 0.028458 -0.017368 -0.008298 0.005749 8C 2px -0.203713 0.143127 0.021849 -0.027182 0.021913 0.018678 8C 2py 0.554624 -0.412144 -0.044401 0.014718 0.005314 -0.008993 8C 3pz 0.125830 0.021199 -0.021804 -0.002383 -0.046153 -0.072770 8C 3px 0.153681 -0.038883 0.020718 0.066179 0.131871 0.151999 8C 3py -0.156800 0.020422 0.034738 0.005878 0.036195 0.054175 8C 1dz2 0.003673 0.000387 -0.000682 -0.000827 -0.000737 -0.001981 8C 1dxz 0.004427 -0.003375 -0.000167 0.000774 -0.000005 0.001403 8C 1dyz 0.012750 -0.003532 0.002088 -0.001025 -0.001149 0.000377 8C 1dx2y2 -0.005044 0.005247 0.001597 0.000482 0.001680 0.003158 8C 1dxy -0.012574 0.008829 -0.000435 -0.002315 -0.000226 -0.001741 8C 2dz2 0.032142 -0.027536 0.002060 0.002123 0.015679 0.014802 8C 2dxz 0.090074 -0.073995 -0.002988 -0.001153 -0.012617 -0.019618 8C 2dyz -0.059592 0.045243 0.015081 -0.007608 -0.013155 -0.008964 8C 2dx2y2 -0.102578 0.068974 -0.001033 -0.005711 -0.025444 -0.022763 8C 2dxy -0.079469 0.057922 0.005614 -0.002037 0.021840 0.023242 8C 1f0 -0.012460 0.008410 -0.000069 0.000993 -0.000205 0.000687 8C 1f+1 0.021327 -0.011734 0.000050 -0.000088 -0.000309 -0.000476 8C 1f-1 -0.017677 0.010218 -0.001695 -0.000355 -0.000588 -0.002143 8C 1f+2 -0.043474 0.023317 -0.003378 -0.001715 -0.001973 -0.003478 8C 1f-2 -0.075205 0.038894 -0.001463 0.000119 0.000256 -0.000509 8C 1f+3 0.045958 -0.024590 -0.000399 -0.000704 -0.001204 -0.001074 8C 1f-3 -0.020034 0.010654 -0.001268 -0.001373 -0.001088 -0.002041 9C 1s -0.189485 -0.252852 0.000833 -0.000246 -0.000397 -0.000253 9C 2s 0.253233 0.338475 -0.001720 0.000556 0.000793 0.000475 9C 3s -0.355666 -0.529232 0.020136 -0.008734 -0.003184 0.002331 9C 4s 0.435333 1.005704 -0.069900 0.018423 0.005604 -0.023030 9C 5s -1.012555 -0.810104 0.056108 0.065922 -0.087949 0.057221 9C 1pz -0.011136 -0.011617 -0.001126 0.000946 0.000442 0.000902 9C 1px -0.006177 -0.007761 -0.000964 0.000127 0.000076 0.000265 9C 1py -0.019784 -0.028360 -0.001336 0.000941 0.000863 0.001551 9C 2pz -0.378426 -0.740766 0.036561 -0.026947 -0.010184 0.009536 9C 2px -0.045931 -0.077349 0.002303 -0.026510 0.022251 0.014171 9C 2py -0.210953 -0.418525 0.030258 -0.025899 -0.001745 0.005633 9C 3pz 0.177494 0.099906 -0.028644 -0.003373 -0.037563 -0.059275 9C 3px 0.058136 0.052730 0.030322 0.067707 0.127466 0.130910 9C 3py 0.128904 0.125309 -0.017679 0.018398 0.028581 0.030592 9C 1dz2 0.002905 0.006240 -0.002193 0.000374 -0.000481 -0.002353 9C 1dxz 0.009273 0.012496 0.000845 0.001514 0.000259 0.002150 9C 1dyz 0.003561 0.010156 -0.001600 0.001363 -0.000167 -0.000498 9C 1dx2y2 -0.005447 -0.009052 -0.000033 -0.000427 0.000650 0.001158 9C 1dxy -0.005819 -0.007921 0.001266 0.001923 0.002023 0.002979 9C 2dz2 0.053649 0.109652 -0.005721 0.009025 0.018400 0.014560 9C 2dxz 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31O 4s 0.981075 -0.913574 -1.179710 -1.574582 -0.081853 -1.100545 31O 5s -0.472561 0.529179 0.707070 0.979744 0.085940 1.487578 31O 1pz -0.013887 0.007740 0.019955 0.022446 0.001349 0.012163 31O 1px 0.017631 -0.016611 -0.025930 -0.033915 -0.000852 -0.017201 31O 1py 0.009519 -0.005476 -0.018859 -0.017552 -0.000584 -0.010740 31O 2pz 0.108200 -0.067101 -0.137911 -0.158760 -0.003154 -0.074300 31O 2px -0.147337 0.125979 0.171468 0.211580 0.006752 0.101486 31O 2py -0.085323 0.052066 0.129671 0.133777 0.007473 0.065306 31O 3pz 0.073100 0.048016 -0.169823 -0.177168 -0.004494 -0.100518 31O 3px 0.007226 -0.062418 -0.113985 -0.179142 -0.020542 -0.348832 31O 3py -0.089636 -0.039272 0.251359 0.289219 -0.006475 0.241715 31O 1dz2 -0.000799 0.002080 0.001157 0.001952 -0.003162 0.002372 31O 1dxz 0.004513 -0.002677 -0.008586 -0.009304 0.000370 -0.005357 31O 1dyz -0.003308 0.002568 -0.002673 -0.007519 0.001463 -0.002802 31O 1dx2y2 0.000081 -0.001594 0.002441 -0.000089 -0.001982 -0.000714 31O 1dxy 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-0.005930 -0.031015 0.026804 -0.026942 -0.001849 32O 4s 0.001927 0.004412 0.000067 -0.013966 0.029630 0.002140 32O 5s -0.010254 -0.011021 0.038476 0.049352 -0.029587 -0.001386 32O 1pz 0.000889 -0.000971 0.000858 -0.001606 0.002541 0.000053 32O 1px -0.000899 0.000182 -0.001779 -0.000535 -0.000586 -0.000061 32O 1py 0.003842 0.000134 -0.000044 0.002585 0.002065 -0.000101 32O 2pz -0.006719 -0.005200 0.004909 -0.001991 -0.002727 0.002122 32O 2px 0.004093 -0.000071 0.008988 -0.010001 0.007397 0.000923 32O 2py -0.012068 0.000659 0.000328 -0.011210 -0.006558 0.000462 32O 3pz 0.001681 -0.013656 0.032254 0.003187 -0.003921 0.003978 32O 3px -0.009318 0.003394 0.020629 0.002750 -0.005917 -0.002566 32O 3py 0.006067 0.010097 -0.004105 -0.014683 -0.012182 -0.005600 32O 1dz2 0.000325 0.001373 0.001443 0.000540 -0.000466 0.000180 32O 1dxz -0.000113 -0.000878 0.001067 -0.002340 0.003041 0.000229 32O 1dyz 0.000742 0.003090 0.000754 -0.000320 0.001034 0.001031 32O 1dx2y2 0.000402 0.000753 -0.000130 -0.001841 0.000260 0.000022 32O 1dxy 0.000776 0.000070 -0.000865 0.002871 0.002346 0.000834 32O 2dz2 -0.000612 -0.003410 -0.010080 0.002895 -0.000935 -0.001342 32O 2dxz 0.001035 0.004429 -0.007154 0.011694 -0.012034 -0.001168 32O 2dyz -0.001971 -0.008403 0.000405 -0.000326 -0.002741 -0.004547 32O 2dx2y2 -0.000844 -0.002169 -0.000283 0.005905 -0.001118 -0.001031 32O 2dxy -0.003433 -0.000674 0.002563 -0.008168 -0.006024 -0.001694 32O 1f0 0.000113 -0.000439 0.001198 -0.000687 0.000959 -0.000015 32O 1f+1 -0.000193 -0.000485 0.001923 -0.001562 0.001135 -0.000202 32O 1f-1 0.000559 0.000300 0.000594 0.000133 0.000712 0.000120 32O 1f+2 -0.000292 -0.000435 0.000284 -0.000010 -0.001067 0.000254 32O 1f-2 0.000465 0.000392 -0.000778 0.000659 -0.000161 -0.000745 32O 1f+3 -0.000194 -0.000299 0.000069 -0.001063 -0.000281 -0.000222 32O 1f-3 -0.000058 -0.000429 0.000373 0.000528 0.000871 0.000632 33O 1s 0.521888 -0.474977 0.540949 0.024294 -0.725496 -0.492142 33O 2s -0.646292 0.588824 -0.673349 -0.030327 0.905511 0.616139 33O 3s 0.695117 -0.632559 0.755390 0.034877 -1.028265 -0.712495 33O 4s -1.056882 0.937833 -1.174746 -0.050746 1.581363 1.140560 33O 5s 0.555180 -0.575708 0.717162 0.002561 -0.985599 -1.542251 33O 1pz 0.015210 -0.008128 0.023287 0.000622 -0.024865 -0.015030 33O 1px -0.019796 0.017743 -0.028862 -0.002045 0.036695 0.019953 33O 1py -0.001619 0.002656 0.002100 0.000146 0.001683 -0.000948 33O 2pz -0.122685 0.072415 -0.161733 -0.010514 0.182647 0.093168 33O 2px 0.168214 -0.134973 0.193605 0.011416 -0.236061 -0.118597 33O 2py 0.006375 -0.014691 -0.016022 0.003350 0.003895 0.006212 33O 3pz -0.100791 -0.078911 -0.268690 -0.018013 0.299178 0.223481 33O 3px 0.002991 0.083950 -0.051909 0.012831 0.104043 0.282128 33O 3py -0.058825 -0.004913 -0.184339 -0.024514 0.232303 0.266792 33O 1dz2 -0.002572 -0.000002 0.000354 0.003584 -0.004114 -0.002630 33O 1dxz -0.006721 0.003420 -0.010843 -0.000371 0.013676 0.008675 33O 1dyz -0.005786 0.004332 -0.003047 -0.001827 -0.000247 0.001885 33O 1dx2y2 0.002492 -0.000085 0.005654 0.001358 -0.005767 -0.003287 33O 1dxy -0.006131 0.004381 -0.002758 0.001699 0.004366 0.004602 33O 2dz2 0.006905 0.000676 -0.011978 -0.015434 0.028686 0.015117 33O 2dxz 0.059126 -0.033299 0.083850 0.006013 -0.101686 -0.056912 33O 2dyz 0.014947 -0.011011 0.002952 0.008545 0.011489 -0.001724 33O 2dx2y2 -0.031192 0.016121 -0.045456 -0.005446 0.047582 0.025166 33O 2dxy 0.020198 -0.012474 0.014798 -0.008953 -0.022040 -0.019746 33O 1f0 0.004143 -0.003701 0.004468 0.000807 -0.005232 -0.003933 33O 1f+1 0.006321 -0.004214 0.008950 0.002528 -0.012413 -0.007980 33O 1f-1 0.002394 -0.003125 -0.003373 0.000447 0.004685 0.004452 33O 1f+2 -0.008709 0.006098 -0.013241 -0.000143 0.017048 0.010773 33O 1f-2 0.000903 -0.000046 0.003387 -0.001265 -0.004941 -0.002851 33O 1f+3 -0.002769 0.001635 -0.007388 -0.000498 0.009019 0.006648 33O 1f-3 0.003803 -0.002717 -0.000942 -0.001615 0.000839 0.000138 34O 1s 0.443252 -0.514021 0.454079 0.666807 0.021476 0.492887 34O 2s -0.548885 0.637191 -0.565223 -0.832104 -0.026803 -0.617061 34O 3s 0.587953 -0.681347 0.632780 0.941409 0.030168 0.712025 34O 4s -0.889368 0.995420 -0.963778 -1.422352 -0.044400 -1.127881 34O 5s 0.590100 -0.661495 0.582663 0.905934 0.006787 1.552615 34O 1pz -0.000940 0.004306 -0.000061 -0.003063 0.000191 -0.001713 34O 1px 0.019088 -0.020593 0.033115 0.041174 0.000956 0.022822 34O 1py -0.000008 -0.001208 -0.006281 -0.003592 -0.000219 -0.002377 34O 2pz 0.015451 -0.026106 -0.004275 0.004238 0.002774 0.007199 34O 2px -0.153430 0.149277 -0.208101 -0.260645 -0.004260 -0.129369 34O 2py 0.002669 0.003910 0.045923 0.040543 0.004268 0.014951 34O 3pz -0.048092 -0.002968 -0.178883 -0.222186 -0.007401 -0.297482 34O 3px 0.016507 -0.123201 -0.086412 -0.046435 -0.002765 0.126340 34O 3py 0.049211 0.010199 0.241324 0.293450 0.005733 0.355939 34O 1dz2 -0.001387 -0.000332 -0.004970 -0.006548 -0.001288 -0.003535 34O 1dxz -0.001510 -0.000569 0.000043 0.002923 -0.002852 0.002338 34O 1dyz 0.008039 -0.005969 0.002764 0.001192 0.000596 0.004476 34O 1dx2y2 0.005078 -0.003716 0.009150 0.011145 -0.000888 0.007683 34O 1dxy -0.001216 0.001041 -0.003271 -0.007244 -0.002063 -0.005189 34O 2dz2 0.022075 -0.013190 0.040728 0.051787 0.005346 0.026725 34O 2dxz 0.010173 -0.002154 -0.004828 -0.018142 0.013535 -0.010624 34O 2dyz -0.025298 0.016700 -0.006442 0.000481 -0.003115 -0.013452 34O 2dx2y2 -0.040856 0.032565 -0.066574 -0.079890 0.004589 -0.046185 34O 2dxy 0.010245 -0.009147 0.032130 0.051946 0.011933 0.031340 34O 1f0 -0.000586 0.000726 -0.000349 0.000144 -0.001924 0.000527 34O 1f+1 0.005105 -0.005246 0.010371 0.014193 -0.000301 0.009670 34O 1f-1 -0.000449 0.000998 -0.002834 -0.004157 0.000613 -0.002473 34O 1f+2 -0.000574 0.000867 0.001117 -0.000002 0.001139 0.001342 34O 1f-2 -0.003937 0.003724 0.005351 0.006373 0.000056 0.004155 34O 1f+3 0.006664 -0.006560 0.010391 0.013852 -0.000627 0.009124 34O 1f-3 -0.004288 0.003623 -0.007699 -0.010844 -0.002278 -0.007547 35O 1s -0.519340 0.522585 0.421690 0.033018 -0.669929 -0.517470 35O 2s 0.643106 -0.647824 -0.524924 -0.041200 0.836159 0.647849 35O 3s -0.688808 0.693966 0.588745 0.046352 -0.948007 -0.748274 35O 4s 1.038426 -1.017488 -0.902491 -0.068673 1.440839 1.187595 35O 5s -0.672079 0.630353 0.540977 0.068020 -0.923718 -1.599300 35O 1pz -0.000427 -0.003095 0.004416 -0.000490 -0.001041 -0.000514 35O 1px -0.021991 0.020773 0.028582 0.001891 -0.038291 -0.022226 35O 1py -0.007055 0.006507 0.014351 0.000719 -0.015370 -0.009603 35O 2pz -0.002267 0.015779 -0.035045 -0.000934 0.027015 0.006104 35O 2px 0.173782 -0.153844 -0.180736 -0.012697 0.241142 0.128774 35O 2py 0.060784 -0.051536 -0.094412 -0.000931 0.108888 0.056127 35O 3pz 0.077419 0.029775 -0.255011 -0.023791 0.325475 0.419200 35O 3px -0.015905 0.109599 -0.037438 0.004233 -0.019923 -0.199011 35O 3py 0.038009 0.050829 -0.162482 -0.007984 0.185891 0.171181 35O 1dz2 0.007478 -0.004036 -0.005908 0.000518 0.006663 0.006271 35O 1dxz -0.002144 0.002730 0.002811 0.002617 -0.006704 -0.005861 35O 1dyz 0.007027 -0.004810 -0.001169 0.000024 -0.001310 0.001916 35O 1dx2y2 -0.001182 0.000372 0.005084 0.002657 -0.005769 -0.002966 35O 1dxy -0.003360 0.001819 0.006292 -0.001597 -0.010225 -0.006547 35O 2dz2 -0.043821 0.026467 0.039946 -0.002224 -0.046733 -0.034435 35O 2dxz 0.007596 -0.008935 -0.023446 -0.012532 0.042635 0.028948 35O 2dyz -0.018950 0.011889 -0.004811 -0.000729 0.017983 -0.000184 35O 2dx2y2 0.025692 -0.018512 -0.038922 -0.015352 0.045536 0.023383 35O 2dxy 0.034643 -0.024381 -0.054247 0.007055 0.076352 0.044362 35O 1f0 -0.001897 0.001674 0.002897 0.002236 -0.004911 -0.003016 35O 1f+1 -0.007446 0.006370 0.005703 0.000837 -0.008172 -0.006338 35O 1f-1 -0.003997 0.003851 0.003037 -0.000578 -0.004952 -0.002651 35O 1f+2 0.004229 -0.003332 0.000656 -0.000427 0.000531 -0.000153 35O 1f-2 -0.000326 0.000798 -0.006084 -0.000469 0.008789 0.005791 35O 1f+3 -0.000873 0.001249 0.003516 0.002698 -0.004599 -0.002848 35O 1f-3 -0.007413 0.005886 0.013890 0.000084 -0.019110 -0.013836 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Cr: 0.456275 3.747697 1 Cr: 0.456270 -3.747705 2 C : -0.291445 -0.000669 3 C : -0.340740 -0.000422 4 C : 0.501384 0.000462 5 C : 0.534910 0.000083 6 C : 0.534927 -0.000071 7 C : 0.501822 -0.000471 8 C : -0.340986 0.000421 9 C : -0.292091 0.000668 10 H : 0.137492 0.000754 11 H : 0.139988 -0.000058 12 H : 0.142203 0.000055 13 H : 0.151391 -0.000066 14 H : 0.133850 0.000724 15 H : 0.144947 -0.000011 16 H : 0.187495 0.001016 17 H : 0.290650 0.000786 18 H : 0.290761 -0.000785 19 H : 0.187468 -0.001017 20 H : 0.144947 0.000011 21 H : 0.133923 -0.000724 22 H : 0.151510 0.000066 23 H : 0.142241 -0.000055 24 H : 0.139889 0.000058 25 H : 0.137565 -0.000754 26 O : -0.467695 -0.051111 27 O : -0.469122 -0.050413 28 O : -0.468490 0.049650 29 O : -0.314376 -0.009272 30 O : -0.469316 0.050247 31 O : -0.468936 -0.050255 32 O : -0.314516 0.009273 33 O : -0.468167 -0.049656 34 O : -0.469185 0.050417 35 O : -0.466846 0.051124 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: -0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Crs : 6.524651 s : 6.524651 pz : 4.120450 p : 12.318199 px : 4.083332 py : 4.114416 dz2 : 0.988758 d : 4.696888 dxz : 1.063395 dyz : 0.591025 dx2y2 : 1.042172 dxy : 1.011538 f0 : 0.000503 f : 0.003988 f+1 : 0.000250 f-1 : 0.001061 f+2 : 0.000839 f-2 : 0.000574 f+3 : 0.000453 f-3 : 0.000308 1 Crs : 6.524646 s : 6.524646 pz : 4.120473 p : 12.318175 px : 4.083269 py : 4.114432 dz2 : 0.988832 d : 4.696921 dxz : 1.063347 dyz : 0.591047 dx2y2 : 1.042193 dxy : 1.011502 f0 : 0.000503 f : 0.003988 f+1 : 0.000250 f-1 : 0.001061 f+2 : 0.000839 f-2 : 0.000574 f+3 : 0.000453 f-3 : 0.000308 2 C s : 3.102360 s : 3.102360 pz : 0.945310 p : 3.140130 px : 1.117441 py : 1.077379 dz2 : 0.008415 d : 0.044949 dxz : 0.013690 dyz : 0.007133 dx2y2 : 0.012437 dxy : 0.003273 f0 : 0.000685 f : 0.004006 f+1 : 0.000548 f-1 : 0.000399 f+2 : 0.001169 f-2 : 0.000595 f+3 : 0.000458 f-3 : 0.000152 3 C s : 3.123773 s : 3.123773 pz : 1.065450 p : 3.165981 px : 1.097341 py : 1.003190 dz2 : 0.005665 d : 0.046854 dxz : 0.012662 dyz : 0.009698 dx2y2 : 0.006808 dxy : 0.012021 f0 : 0.000449 f : 0.004132 f+1 : 0.000090 f-1 : 0.000472 f+2 : 0.000788 f-2 : 0.001403 f+3 : 0.000318 f-3 : 0.000612 4 C s : 3.103918 s : 3.103918 pz : 0.719916 p : 2.090427 px : 0.646262 py : 0.724250 dz2 : 0.056178 d : 0.276935 dxz : 0.067653 dyz : 0.036143 dx2y2 : 0.061708 dxy : 0.055254 f0 : 0.004320 f : 0.027336 f+1 : 0.005488 f-1 : 0.001415 f+2 : 0.003263 f-2 : 0.005409 f+3 : 0.004595 f-3 : 0.002846 5 C s : 3.088147 s : 3.088147 pz : 0.711270 p : 2.079838 px : 0.647937 py : 0.720631 dz2 : 0.039526 d : 0.270279 dxz : 0.074117 dyz : 0.020600 dx2y2 : 0.064506 dxy : 0.071531 f0 : 0.002509 f : 0.026826 f+1 : 0.003258 f-1 : 0.002401 f+2 : 0.005586 f-2 : 0.002580 f+3 : 0.004986 f-3 : 0.005505 6 C s : 3.088135 s : 3.088135 pz : 0.711400 p : 2.079831 px : 0.647897 py : 0.720535 dz2 : 0.039553 d : 0.270281 dxz : 0.074147 dyz : 0.020601 dx2y2 : 0.064510 dxy : 0.071469 f0 : 0.002508 f : 0.026826 f+1 : 0.003258 f-1 : 0.002401 f+2 : 0.005586 f-2 : 0.002581 f+3 : 0.004987 f-3 : 0.005505 7 C s : 3.103713 s : 3.103713 pz : 0.720056 p : 2.090135 px : 0.645976 py : 0.724103 dz2 : 0.056173 d : 0.276992 dxz : 0.067693 dyz : 0.036147 dx2y2 : 0.061699 dxy : 0.055280 f0 : 0.004318 f : 0.027339 f+1 : 0.005491 f-1 : 0.001415 f+2 : 0.003262 f-2 : 0.005409 f+3 : 0.004596 f-3 : 0.002847 8 C s : 3.123907 s : 3.123907 pz : 1.065486 p : 3.166087 px : 1.097375 py : 1.003226 dz2 : 0.005665 d : 0.046860 dxz : 0.012667 dyz : 0.009695 dx2y2 : 0.006810 dxy : 0.012022 f0 : 0.000449 f : 0.004132 f+1 : 0.000090 f-1 : 0.000472 f+2 : 0.000788 f-2 : 0.001404 f+3 : 0.000317 f-3 : 0.000612 9 C s : 3.102642 s : 3.102642 pz : 0.945612 p : 3.140474 px : 1.117523 py : 1.077339 dz2 : 0.008422 d : 0.044969 dxz : 0.013696 dyz : 0.007132 dx2y2 : 0.012447 dxy : 0.003272 f0 : 0.000685 f : 0.004006 f+1 : 0.000548 f-1 : 0.000399 f+2 : 0.001169 f-2 : 0.000595 f+3 : 0.000457 f-3 : 0.000152 10 H s : 0.835641 s : 0.835641 pz : 0.008872 p : 0.026867 px : 0.009345 py : 0.008650 11 H s : 0.830808 s : 0.830808 pz : 0.008450 p : 0.029203 px : 0.010311 py : 0.010443 12 H s : 0.825646 s : 0.825646 pz : 0.010665 p : 0.032151 px : 0.011131 py : 0.010355 13 H s : 0.819379 s : 0.819379 pz : 0.009633 p : 0.029230 px : 0.009980 py : 0.009617 14 H s : 0.835903 s : 0.835903 pz : 0.010402 p : 0.030247 px : 0.009685 py : 0.010160 15 H s : 0.828155 s : 0.828155 pz : 0.008859 p : 0.026898 px : 0.008650 py : 0.009388 16 H s : 0.730480 s : 0.730480 pz : 0.025856 p : 0.082025 px : 0.026471 py : 0.029698 17 H s : 0.639790 s : 0.639790 pz : 0.023258 p : 0.069560 px : 0.023636 py : 0.022666 18 H s : 0.639671 s : 0.639671 pz : 0.023265 p : 0.069569 px : 0.023634 py : 0.022669 19 H s : 0.730493 s : 0.730493 pz : 0.025861 p : 0.082039 px : 0.026474 py : 0.029704 20 H s : 0.828157 s : 0.828157 pz : 0.008860 p : 0.026896 px : 0.008650 py : 0.009387 21 H s : 0.835832 s : 0.835832 pz : 0.010402 p : 0.030245 px : 0.009685 py : 0.010158 22 H s : 0.819261 s : 0.819261 pz : 0.009633 p : 0.029229 px : 0.009979 py : 0.009617 23 H s : 0.825610 s : 0.825610 pz : 0.010665 p : 0.032148 px : 0.011130 py : 0.010352 24 H s : 0.830904 s : 0.830904 pz : 0.008453 p : 0.029207 px : 0.010310 py : 0.010445 25 H s : 0.835571 s : 0.835571 pz : 0.008871 p : 0.026864 px : 0.009344 py : 0.008649 26 O s : 3.877691 s : 3.877691 pz : 1.670343 p : 4.561091 px : 1.385371 py : 1.505377 dz2 : 0.004002 d : 0.027190 dxz : 0.006229 dyz : 0.002082 dx2y2 : 0.007559 dxy : 0.007318 f0 : 0.000181 f : 0.001722 f+1 : 0.000228 f-1 : 0.000107 f+2 : 0.000174 f-2 : 0.000215 f+3 : 0.000451 f-3 : 0.000366 27 O s : 3.881767 s : 3.881767 pz : 1.635870 p : 4.559265 px : 1.308574 py : 1.614820 dz2 : 0.002897 d : 0.026366 dxz : 0.007182 dyz : 0.001338 dx2y2 : 0.007960 dxy : 0.006989 f0 : 0.000198 f : 0.001724 f+1 : 0.000254 f-1 : 0.000069 f+2 : 0.000274 f-2 : 0.000083 f+3 : 0.000401 f-3 : 0.000444 28 O s : 3.871081 s : 3.871081 pz : 1.457639 p : 4.569061 px : 1.506254 py : 1.605168 dz2 : 0.005271 d : 0.026636 dxz : 0.007933 dyz : 0.003301 dx2y2 : 0.005044 dxy : 0.005086 f0 : 0.000227 f : 0.001712 f+1 : 0.000450 f-1 : 0.000084 f+2 : 0.000344 f-2 : 0.000312 f+3 : 0.000128 f-3 : 0.000168 29 O s : 3.548486 s : 3.548486 pz : 1.302175 p : 4.753448 px : 1.637148 py : 1.814125 dz2 : 0.000211 d : 0.010280 dxz : 0.004555 dyz : 0.000938 dx2y2 : 0.002298 dxy : 0.002278 f0 : 0.000149 f : 0.002162 f+1 : 0.000731 f-1 : 0.000491 f+2 : 0.000299 f-2 : 0.000299 f+3 : 0.000101 f-3 : 0.000092 30 O s : 3.870012 s : 3.870012 pz : 1.486731 p : 4.571351 px : 1.587443 py : 1.497177 dz2 : 0.004757 d : 0.026255 dxz : 0.006496 dyz : 0.003303 dx2y2 : 0.005378 dxy : 0.006321 f0 : 0.000148 f : 0.001698 f+1 : 0.000279 f-1 : 0.000234 f+2 : 0.000271 f-2 : 0.000333 f+3 : 0.000221 f-3 : 0.000212 31 O s : 3.869853 s : 3.869853 pz : 1.486507 p : 4.571129 px : 1.587412 py : 1.497210 dz2 : 0.004757 d : 0.026256 dxz : 0.006498 dyz : 0.003303 dx2y2 : 0.005378 dxy : 0.006320 f0 : 0.000148 f : 0.001698 f+1 : 0.000279 f-1 : 0.000234 f+2 : 0.000271 f-2 : 0.000333 f+3 : 0.000221 f-3 : 0.000212 32 O s : 3.548419 s : 3.548419 pz : 1.302326 p : 4.753654 px : 1.637232 py : 1.814097 dz2 : 0.000211 d : 0.010280 dxz : 0.004556 dyz : 0.000938 dx2y2 : 0.002297 dxy : 0.002277 f0 : 0.000149 f : 0.002163 f+1 : 0.000731 f-1 : 0.000491 f+2 : 0.000299 f-2 : 0.000300 f+3 : 0.000101 f-3 : 0.000092 33 O s : 3.871050 s : 3.871050 pz : 1.457595 p : 4.568769 px : 1.506091 py : 1.605082 dz2 : 0.005270 d : 0.026636 dxz : 0.007934 dyz : 0.003303 dx2y2 : 0.005044 dxy : 0.005086 f0 : 0.000227 f : 0.001712 f+1 : 0.000450 f-1 : 0.000084 f+2 : 0.000343 f-2 : 0.000312 f+3 : 0.000128 f-3 : 0.000168 34 O s : 3.881858 s : 3.881858 pz : 1.635763 p : 4.559237 px : 1.308418 py : 1.615056 dz2 : 0.002897 d : 0.026366 dxz : 0.007181 dyz : 0.001337 dx2y2 : 0.007960 dxy : 0.006990 f0 : 0.000198 f : 0.001724 f+1 : 0.000254 f-1 : 0.000069 f+2 : 0.000274 f-2 : 0.000083 f+3 : 0.000401 f-3 : 0.000444 35 O s : 3.877162 s : 3.877162 pz : 1.669999 p : 4.560765 px : 1.385505 py : 1.505260 dz2 : 0.004003 d : 0.027196 dxz : 0.006229 dyz : 0.002083 dx2y2 : 0.007560 dxy : 0.007321 f0 : 0.000181 f : 0.001723 f+1 : 0.000228 f-1 : 0.000107 f+2 : 0.000174 f-2 : 0.000215 f+3 : 0.000451 f-3 : 0.000366 SPIN 0 Crs : 0.158517 s : 0.158517 pz : 0.026582 p : 0.099839 px : 0.048554 py : 0.024703 dz2 : 0.783627 d : 3.489365 dxz : 0.861193 dyz : 0.263341 dx2y2 : 0.764995 dxy : 0.816209 f0 : 0.000016 f : -0.000024 f+1 : -0.000024 f-1 : 0.000048 f+2 : -0.000009 f-2 : -0.000000 f+3 : -0.000027 f-3 : -0.000028 1 Crs : -0.158524 s : -0.158524 pz : -0.026584 p : -0.099834 px : -0.048547 py : -0.024703 dz2 : -0.783662 d : -3.489370 dxz : -0.861159 dyz : -0.263339 dx2y2 : -0.765008 dxy : -0.816204 f0 : -0.000016 f : 0.000024 f+1 : 0.000024 f-1 : -0.000048 f+2 : 0.000009 f-2 : 0.000000 f+3 : 0.000027 f-3 : 0.000028 2 C s : -0.000394 s : -0.000394 pz : 0.000368 p : -0.000374 px : -0.000452 py : -0.000290 dz2 : 0.000008 d : 0.000102 dxz : 0.000038 dyz : -0.000034 dx2y2 : 0.000094 dxy : -0.000004 f0 : -0.000006 f : -0.000002 f+1 : 0.000004 f-1 : 0.000000 f+2 : 0.000003 f-2 : -0.000003 f+3 : -0.000001 f-3 : 0.000001 3 C s : -0.000159 s : -0.000159 pz : 0.000300 p : -0.000342 px : -0.000773 py : 0.000131 dz2 : -0.000072 d : 0.000084 dxz : 0.000049 dyz : 0.000081 dx2y2 : -0.000006 dxy : 0.000032 f0 : -0.000005 f : -0.000005 f+1 : 0.000003 f-1 : -0.000001 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000002 f-3 : -0.000005 4 C s : -0.000476 s : -0.000476 pz : 0.001247 p : 0.001284 px : -0.000412 py : 0.000449 dz2 : 0.000308 d : -0.000347 dxz : -0.000585 dyz : -0.000055 dx2y2 : -0.000083 dxy : 0.000068 f0 : -0.000008 f : 0.000003 f+1 : 0.000021 f-1 : -0.000010 f+2 : -0.000010 f-2 : 0.000002 f+3 : 0.000013 f-3 : -0.000005 5 C s : -0.000595 s : -0.000595 pz : 0.000599 p : 0.000937 px : -0.000565 py : 0.000902 dz2 : 0.000049 d : -0.000256 dxz : -0.000312 dyz : 0.000150 dx2y2 : 0.000445 dxy : -0.000588 f0 : 0.000002 f : -0.000003 f+1 : -0.000017 f-1 : -0.000007 f+2 : -0.000008 f-2 : 0.000024 f+3 : 0.000023 f-3 : -0.000021 6 C s : 0.000595 s : 0.000595 pz : -0.000595 p : -0.000925 px : 0.000564 py : -0.000895 dz2 : -0.000049 d : 0.000256 dxz : 0.000312 dyz : -0.000150 dx2y2 : -0.000444 dxy : 0.000588 f0 : -0.000002 f : 0.000003 f+1 : 0.000017 f-1 : 0.000007 f+2 : 0.000008 f-2 : -0.000024 f+3 : -0.000023 f-3 : 0.000021 7 C s : 0.000475 s : 0.000475 pz : -0.001252 p : -0.001293 px : 0.000413 py : -0.000454 dz2 : -0.000307 d : 0.000349 dxz : 0.000586 dyz : 0.000056 dx2y2 : 0.000082 dxy : -0.000067 f0 : 0.000008 f : -0.000002 f+1 : -0.000021 f-1 : 0.000010 f+2 : 0.000010 f-2 : -0.000002 f+3 : -0.000013 f-3 : 0.000005 8 C s : 0.000158 s : 0.000158 pz : -0.000301 p : 0.000341 px : 0.000773 py : -0.000131 dz2 : 0.000072 d : -0.000084 dxz : -0.000049 dyz : -0.000081 dx2y2 : 0.000006 dxy : -0.000032 f0 : 0.000005 f : 0.000005 f+1 : -0.000003 f-1 : 0.000001 f+2 : 0.000000 f-2 : -0.000001 f+3 : -0.000002 f-3 : 0.000005 9 C s : 0.000393 s : 0.000393 pz : -0.000368 p : 0.000375 px : 0.000452 py : 0.000291 dz2 : -0.000008 d : -0.000102 dxz : -0.000038 dyz : 0.000034 dx2y2 : -0.000094 dxy : 0.000004 f0 : 0.000006 f : 0.000002 f+1 : -0.000004 f-1 : -0.000000 f+2 : -0.000003 f-2 : 0.000003 f+3 : 0.000001 f-3 : -0.000001 10 H s : 0.000736 s : 0.000736 pz : 0.000007 p : 0.000019 px : 0.000006 py : 0.000006 11 H s : -0.000029 s : -0.000029 pz : -0.000012 p : -0.000028 px : -0.000005 py : -0.000012 12 H s : 0.000087 s : 0.000087 pz : -0.000018 p : -0.000032 px : -0.000008 py : -0.000007 13 H s : -0.000037 s : -0.000037 pz : -0.000003 p : -0.000029 px : -0.000010 py : -0.000016 14 H s : 0.000701 s : 0.000701 pz : 0.000005 p : 0.000023 px : 0.000013 py : 0.000005 15 H s : 0.000010 s : 0.000010 pz : -0.000011 p : -0.000021 px : -0.000008 py : -0.000002 16 H s : 0.000792 s : 0.000792 pz : 0.000007 p : 0.000224 px : 0.000159 py : 0.000058 17 H s : 0.000557 s : 0.000557 pz : 0.000031 p : 0.000229 px : 0.000117 py : 0.000082 18 H s : -0.000555 s : -0.000555 pz : -0.000031 p : -0.000229 px : -0.000117 py : -0.000082 19 H s : -0.000792 s : -0.000792 pz : -0.000007 p : -0.000224 px : -0.000159 py : -0.000058 20 H s : -0.000009 s : -0.000009 pz : 0.000011 p : 0.000021 px : 0.000008 py : 0.000002 21 H s : -0.000701 s : -0.000701 pz : -0.000005 p : -0.000023 px : -0.000013 py : -0.000005 22 H s : 0.000037 s : 0.000037 pz : 0.000003 p : 0.000029 px : 0.000010 py : 0.000016 23 H s : -0.000088 s : -0.000088 pz : 0.000018 p : 0.000033 px : 0.000008 py : 0.000007 24 H s : 0.000030 s : 0.000030 pz : 0.000012 p : 0.000028 px : 0.000005 py : 0.000012 25 H s : -0.000736 s : -0.000736 pz : -0.000007 p : -0.000019 px : -0.000006 py : -0.000006 26 O s : -0.010116 s : -0.010116 pz : -0.020678 p : -0.043613 px : -0.005744 py : -0.017191 dz2 : 0.000700 d : 0.002527 dxz : 0.000618 dyz : 0.000055 dx2y2 : 0.000551 dxy : 0.000604 f0 : 0.000027 f : 0.000090 f+1 : 0.000023 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000013 f+3 : 0.000014 f-3 : 0.000007 27 O s : -0.009778 s : -0.009778 pz : -0.014044 p : -0.042976 px : -0.007873 py : -0.021058 dz2 : 0.000526 d : 0.002259 dxz : 0.000390 dyz : 0.000111 dx2y2 : 0.000753 dxy : 0.000479 f0 : 0.000008 f : 0.000082 f+1 : 0.000006 f-1 : 0.000015 f+2 : 0.000010 f-2 : 0.000008 f+3 : 0.000020 f-3 : 0.000015 28 O s : 0.010652 s : 0.010652 pz : 0.022209 p : 0.041472 px : 0.003753 py : 0.015510 dz2 : -0.000779 d : -0.002390 dxz : -0.000886 dyz : -0.000271 dx2y2 : -0.000127 dxy : -0.000326 f0 : -0.000019 f : -0.000085 f+1 : -0.000013 f-1 : -0.000003 f+2 : -0.000017 f-2 : -0.000015 f+3 : -0.000008 f-3 : -0.000010 29 O s : -0.005579 s : -0.005579 pz : -0.002471 p : -0.005212 px : -0.003270 py : 0.000530 dz2 : 0.000128 d : 0.001504 dxz : 0.000485 dyz : 0.000047 dx2y2 : 0.000412 dxy : 0.000432 f0 : 0.000004 f : 0.000015 f+1 : 0.000004 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000003 30 O s : 0.010409 s : 0.010409 pz : 0.014265 p : 0.042117 px : 0.005167 py : 0.022685 dz2 : -0.000785 d : -0.002201 dxz : -0.000303 dyz : -0.000265 dx2y2 : -0.000244 dxy : -0.000603 f0 : -0.000001 f : -0.000078 f+1 : -0.000016 f-1 : -0.000009 f+2 : -0.000012 f-2 : -0.000005 f+3 : -0.000011 f-3 : -0.000025 31 O s : -0.010411 s : -0.010411 pz : -0.014268 p : -0.042122 px : -0.005167 py : -0.022686 dz2 : 0.000785 d : 0.002200 dxz : 0.000303 dyz : 0.000265 dx2y2 : 0.000244 dxy : 0.000603 f0 : 0.000001 f : 0.000078 f+1 : 0.000016 f-1 : 0.000009 f+2 : 0.000012 f-2 : 0.000005 f+3 : 0.000011 f-3 : 0.000025 32 O s : 0.005579 s : 0.005579 pz : 0.002471 p : 0.005213 px : 0.003272 py : -0.000530 dz2 : -0.000128 d : -0.001504 dxz : -0.000485 dyz : -0.000047 dx2y2 : -0.000412 dxy : -0.000432 f0 : -0.000004 f : -0.000015 f+1 : -0.000004 f-1 : -0.000000 f+2 : -0.000002 f-2 : -0.000001 f+3 : -0.000001 f-3 : -0.000003 33 O s : -0.010654 s : -0.010654 pz : -0.022215 p : -0.041475 px : -0.003749 py : -0.015511 dz2 : 0.000778 d : 0.002388 dxz : 0.000886 dyz : 0.000271 dx2y2 : 0.000127 dxy : 0.000326 f0 : 0.000019 f : 0.000085 f+1 : 0.000013 f-1 : 0.000003 f+2 : 0.000017 f-2 : 0.000015 f+3 : 0.000008 f-3 : 0.000010 34 O s : 0.009778 s : 0.009778 pz : 0.014044 p : 0.042979 px : 0.007876 py : 0.021060 dz2 : -0.000526 d : -0.002259 dxz : -0.000390 dyz : -0.000111 dx2y2 : -0.000753 dxy : -0.000479 f0 : -0.000008 f : -0.000082 f+1 : -0.000006 f-1 : -0.000015 f+2 : -0.000010 f-2 : -0.000008 f+3 : -0.000020 f-3 : -0.000015 35 O s : 0.010117 s : 0.010117 pz : 0.020692 p : 0.043623 px : 0.005740 py : 0.017191 dz2 : -0.000699 d : -0.002525 dxz : -0.000617 dyz : -0.000054 dx2y2 : -0.000550 dxy : -0.000604 f0 : -0.000027 f : -0.000090 f+1 : -0.000023 f-1 : -0.000002 f+2 : -0.000005 f-2 : -0.000013 f+3 : -0.000014 f-3 : -0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Cr: 0.004651 3.359787 1 Cr: 0.004583 -3.359783 2 C : -0.127450 -0.000087 3 C : -0.140758 -0.000010 4 C : -0.469725 0.000870 5 C : -0.471702 0.000657 6 C : -0.471726 -0.000651 7 C : -0.469691 -0.000876 8 C : -0.140781 0.000010 9 C : -0.127524 0.000087 10 H : 0.074790 0.000173 11 H : 0.101461 -0.000041 12 H : 0.076404 0.000013 13 H : 0.102130 -0.000039 14 H : 0.030253 0.000137 15 H : 0.136048 0.000024 16 H : -0.045615 0.002241 17 H : 0.068065 0.001696 18 H : 0.068105 -0.001696 19 H : -0.045640 -0.002241 20 H : 0.136045 -0.000023 21 H : 0.030253 -0.000137 22 H : 0.102145 0.000039 23 H : 0.076388 -0.000013 24 H : 0.101430 0.000041 25 H : 0.074792 -0.000173 26 O : 0.117436 -0.009747 27 O : 0.111754 -0.011300 28 O : 0.109279 0.009924 29 O : 0.218775 0.019377 30 O : 0.104072 0.011437 31 O : 0.104189 -0.011442 32 O : 0.218749 -0.019379 33 O : 0.109397 -0.009928 34 O : 0.111723 0.011302 35 O : 0.117693 0.009754 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Crs : 6.200705 s : 6.200705 pz : 4.172504 p : 12.498470 px : 4.150712 py : 4.175254 dz2 : 1.093268 d : 5.289448 dxz : 1.139211 dyz : 0.791398 dx2y2 : 1.167547 dxy : 1.098025 f0 : 0.000814 f : 0.006726 f+1 : 0.000418 f-1 : 0.001790 f+2 : 0.001438 f-2 : 0.000952 f+3 : 0.000794 f-3 : 0.000519 1 Crs : 6.200712 s : 6.200712 pz : 4.172511 p : 12.498474 px : 4.150707 py : 4.175257 dz2 : 1.093295 d : 5.289505 dxz : 1.139219 dyz : 0.791411 dx2y2 : 1.167554 dxy : 1.098026 f0 : 0.000814 f : 0.006726 f+1 : 0.000418 f-1 : 0.001790 f+2 : 0.001438 f-2 : 0.000952 f+3 : 0.000794 f-3 : 0.000519 2 C s : 2.681699 s : 2.681699 pz : 1.025590 p : 3.181902 px : 1.077931 py : 1.078381 dz2 : 0.045681 d : 0.231908 dxz : 0.067210 dyz : 0.049995 dx2y2 : 0.054450 dxy : 0.014571 f0 : 0.005717 f : 0.031941 f+1 : 0.003092 f-1 : 0.006232 f+2 : 0.005906 f-2 : 0.003321 f+3 : 0.003975 f-3 : 0.003697 3 C s : 2.689669 s : 2.689669 pz : 1.075387 p : 3.185881 px : 1.071877 py : 1.038617 dz2 : 0.019645 d : 0.234250 dxz : 0.058634 dyz : 0.061768 dx2y2 : 0.032699 dxy : 0.061504 f0 : 0.005374 f : 0.030959 f+1 : 0.001688 f-1 : 0.003424 f+2 : 0.003728 f-2 : 0.007071 f+3 : 0.004782 f-3 : 0.004891 4 C s : 2.729424 s : 2.729424 pz : 0.915870 p : 2.595052 px : 0.895965 py : 0.783217 dz2 : 0.193153 d : 0.978830 dxz : 0.254108 dyz : 0.121070 dx2y2 : 0.211467 dxy : 0.199031 f0 : 0.026659 f : 0.166419 f+1 : 0.034220 f-1 : 0.008506 f+2 : 0.019689 f-2 : 0.031829 f+3 : 0.027076 f-3 : 0.018440 5 C s : 2.731620 s : 2.731620 pz : 0.814241 p : 2.601064 px : 0.921628 py : 0.865196 dz2 : 0.141070 d : 0.973866 dxz : 0.241654 dyz : 0.097674 dx2y2 : 0.247731 dxy : 0.245737 f0 : 0.017186 f : 0.165151 f+1 : 0.020982 f-1 : 0.012868 f+2 : 0.030301 f-2 : 0.017827 f+3 : 0.032163 f-3 : 0.033824 6 C s : 2.731619 s : 2.731619 pz : 0.814251 p : 2.601091 px : 0.921623 py : 0.865217 dz2 : 0.141071 d : 0.973866 dxz : 0.241652 dyz : 0.097676 dx2y2 : 0.247735 dxy : 0.245733 f0 : 0.017186 f : 0.165150 f+1 : 0.020980 f-1 : 0.012867 f+2 : 0.030301 f-2 : 0.017827 f+3 : 0.032164 f-3 : 0.033824 7 C s : 2.729406 s : 2.729406 pz : 0.915863 p : 2.595042 px : 0.895948 py : 0.783231 dz2 : 0.193150 d : 0.978827 dxz : 0.254105 dyz : 0.121073 dx2y2 : 0.211474 dxy : 0.199025 f0 : 0.026657 f : 0.166416 f+1 : 0.034219 f-1 : 0.008507 f+2 : 0.019688 f-2 : 0.031828 f+3 : 0.027078 f-3 : 0.018439 8 C s : 2.689671 s : 2.689671 pz : 1.075397 p : 3.185901 px : 1.071881 py : 1.038623 dz2 : 0.019647 d : 0.234250 dxz : 0.058632 dyz : 0.061769 dx2y2 : 0.032700 dxy : 0.061502 f0 : 0.005374 f : 0.030958 f+1 : 0.001688 f-1 : 0.003424 f+2 : 0.003728 f-2 : 0.007071 f+3 : 0.004783 f-3 : 0.004891 9 C s : 2.681703 s : 2.681703 pz : 1.025630 p : 3.181963 px : 1.077937 py : 1.078396 dz2 : 0.045679 d : 0.231916 dxz : 0.067212 dyz : 0.049992 dx2y2 : 0.054465 dxy : 0.014569 f0 : 0.005718 f : 0.031941 f+1 : 0.003092 f-1 : 0.006232 f+2 : 0.005906 f-2 : 0.003321 f+3 : 0.003975 f-3 : 0.003697 10 H s : 0.818257 s : 0.818257 pz : 0.035240 p : 0.106953 px : 0.038136 py : 0.033578 11 H s : 0.794343 s : 0.794343 pz : 0.030034 p : 0.104196 px : 0.038442 py : 0.035721 12 H s : 0.797966 s : 0.797966 pz : 0.039998 p : 0.125629 px : 0.043057 py : 0.042574 13 H s : 0.793349 s : 0.793349 pz : 0.034890 p : 0.104521 px : 0.037207 py : 0.032424 14 H s : 0.836308 s : 0.836308 pz : 0.045787 p : 0.133438 px : 0.043700 py : 0.043951 15 H s : 0.779310 s : 0.779310 pz : 0.027637 p : 0.084642 px : 0.028157 py : 0.028848 16 H s : 0.736050 s : 0.736050 pz : 0.087411 p : 0.309565 px : 0.104367 py : 0.117786 17 H s : 0.689146 s : 0.689146 pz : 0.075001 p : 0.242789 px : 0.086016 py : 0.081771 18 H s : 0.689106 s : 0.689106 pz : 0.075005 p : 0.242789 px : 0.086016 py : 0.081767 19 H s : 0.736060 s : 0.736060 pz : 0.087413 p : 0.309580 px : 0.104377 py : 0.117790 20 H s : 0.779312 s : 0.779312 pz : 0.027637 p : 0.084643 px : 0.028157 py : 0.028848 21 H s : 0.836307 s : 0.836307 pz : 0.045787 p : 0.133440 px : 0.043701 py : 0.043951 22 H s : 0.793334 s : 0.793334 pz : 0.034889 p : 0.104522 px : 0.037209 py : 0.032423 23 H s : 0.797980 s : 0.797980 pz : 0.040000 p : 0.125632 px : 0.043059 py : 0.042572 24 H s : 0.794375 s : 0.794375 pz : 0.030036 p : 0.104196 px : 0.038438 py : 0.035722 25 H s : 0.818253 s : 0.818253 pz : 0.035241 p : 0.106955 px : 0.038136 py : 0.033578 26 O s : 3.330204 s : 3.330204 pz : 1.551955 p : 4.475787 px : 1.478187 py : 1.445645 dz2 : 0.011080 d : 0.071021 dxz : 0.016089 dyz : 0.007041 dx2y2 : 0.018161 dxy : 0.018650 f0 : 0.000728 f : 0.005553 f+1 : 0.000824 f-1 : 0.000263 f+2 : 0.000471 f-2 : 0.000770 f+3 : 0.001145 f-3 : 0.001353 27 O s : 3.335847 s : 3.335847 pz : 1.513116 p : 4.477791 px : 1.452085 py : 1.512590 dz2 : 0.008721 d : 0.069157 dxz : 0.015612 dyz : 0.003214 dx2y2 : 0.023293 dxy : 0.018317 f0 : 0.000528 f : 0.005450 f+1 : 0.000865 f-1 : 0.000190 f+2 : 0.000836 f-2 : 0.000159 f+3 : 0.001370 f-3 : 0.001503 28 O s : 3.332130 s : 3.332130 pz : 1.460079 p : 4.483181 px : 1.529576 py : 1.493525 dz2 : 0.015233 d : 0.069969 dxz : 0.023422 dyz : 0.009261 dx2y2 : 0.012731 dxy : 0.009322 f0 : 0.000646 f : 0.005442 f+1 : 0.001527 f-1 : 0.000177 f+2 : 0.001235 f-2 : 0.000868 f+3 : 0.000537 f-3 : 0.000452 29 O s : 3.128326 s : 3.128326 pz : 1.354120 p : 4.608426 px : 1.564546 py : 1.689760 dz2 : 0.005153 d : 0.038790 dxz : 0.020914 dyz : 0.006469 dx2y2 : 0.003240 dxy : 0.003014 f0 : 0.000040 f : 0.005683 f+1 : 0.002142 f-1 : 0.000994 f+2 : 0.000975 f-2 : 0.001204 f+3 : 0.000249 f-3 : 0.000080 30 O s : 3.336357 s : 3.336357 pz : 1.450666 p : 4.485557 px : 1.571023 py : 1.463868 dz2 : 0.009897 d : 0.068653 dxz : 0.015674 dyz : 0.012804 dx2y2 : 0.014856 dxy : 0.015422 f0 : 0.000466 f : 0.005362 f+1 : 0.000710 f-1 : 0.000476 f+2 : 0.000906 f-2 : 0.001228 f+3 : 0.000783 f-3 : 0.000794 31 O s : 3.336357 s : 3.336357 pz : 1.450593 p : 4.485439 px : 1.571005 py : 1.463841 dz2 : 0.009896 d : 0.068653 dxz : 0.015677 dyz : 0.012803 dx2y2 : 0.014855 dxy : 0.015421 f0 : 0.000466 f : 0.005362 f+1 : 0.000710 f-1 : 0.000476 f+2 : 0.000906 f-2 : 0.001228 f+3 : 0.000783 f-3 : 0.000794 32 O s : 3.128314 s : 3.128314 pz : 1.354153 p : 4.608469 px : 1.564564 py : 1.689753 dz2 : 0.005152 d : 0.038784 dxz : 0.020909 dyz : 0.006469 dx2y2 : 0.003240 dxy : 0.003014 f0 : 0.000040 f : 0.005683 f+1 : 0.002142 f-1 : 0.000994 f+2 : 0.000975 f-2 : 0.001204 f+3 : 0.000249 f-3 : 0.000080 33 O s : 3.332134 s : 3.332134 pz : 1.460033 p : 4.483054 px : 1.529572 py : 1.493449 dz2 : 0.015231 d : 0.069973 dxz : 0.023427 dyz : 0.009260 dx2y2 : 0.012732 dxy : 0.009322 f0 : 0.000645 f : 0.005442 f+1 : 0.001527 f-1 : 0.000177 f+2 : 0.001235 f-2 : 0.000868 f+3 : 0.000537 f-3 : 0.000452 34 O s : 3.335848 s : 3.335848 pz : 1.513146 p : 4.477818 px : 1.452066 py : 1.512606 dz2 : 0.008723 d : 0.069161 dxz : 0.015614 dyz : 0.003213 dx2y2 : 0.023295 dxy : 0.018316 f0 : 0.000528 f : 0.005450 f+1 : 0.000865 f-1 : 0.000190 f+2 : 0.000836 f-2 : 0.000159 f+3 : 0.001370 f-3 : 0.001503 35 O s : 3.330192 s : 3.330192 pz : 1.551834 p : 4.475546 px : 1.478159 py : 1.445553 dz2 : 0.011079 d : 0.071016 dxz : 0.016087 dyz : 0.007041 dx2y2 : 0.018162 dxy : 0.018646 f0 : 0.000728 f : 0.005553 f+1 : 0.000824 f-1 : 0.000263 f+2 : 0.000471 f-2 : 0.000770 f+3 : 0.001145 f-3 : 0.001353 SPIN 0 Crs : 0.019662 s : 0.019662 pz : 0.005689 p : 0.009708 px : -0.002412 py : 0.006431 dz2 : 0.754674 d : 3.330773 dxz : 0.824402 dyz : 0.245050 dx2y2 : 0.722756 dxy : 0.783891 f0 : -0.000013 f : -0.000356 f+1 : -0.000067 f-1 : 0.000019 f+2 : -0.000083 f-2 : -0.000036 f+3 : -0.000092 f-3 : -0.000084 1 Crs : -0.019662 s : -0.019662 pz : -0.005689 p : -0.009704 px : 0.002415 py : -0.006431 dz2 : -0.754708 d : -3.330773 dxz : -0.824362 dyz : -0.245048 dx2y2 : -0.722769 dxy : -0.783885 f0 : 0.000013 f : 0.000356 f+1 : 0.000067 f-1 : -0.000019 f+2 : 0.000083 f-2 : 0.000036 f+3 : 0.000092 f-3 : 0.000084 2 C s : -0.000024 s : -0.000024 pz : 0.000158 p : -0.000294 px : -0.000210 py : -0.000242 dz2 : -0.000155 d : 0.000247 dxz : 0.000258 dyz : -0.000091 dx2y2 : 0.000280 dxy : -0.000044 f0 : -0.000031 f : -0.000015 f+1 : 0.000021 f-1 : -0.000008 f+2 : 0.000009 f-2 : -0.000001 f+3 : -0.000004 f-3 : -0.000002 3 C s : -0.000040 s : -0.000040 pz : 0.000139 p : -0.000206 px : -0.000324 py : -0.000022 dz2 : -0.000262 d : 0.000252 dxz : 0.000308 dyz : 0.000099 dx2y2 : -0.000143 dxy : 0.000250 f0 : -0.000013 f : -0.000016 f+1 : 0.000009 f-1 : -0.000012 f+2 : -0.000004 f-2 : 0.000009 f+3 : 0.000014 f-3 : -0.000018 4 C s : 0.000179 s : 0.000179 pz : -0.000283 p : 0.000599 px : 0.000315 py : 0.000568 dz2 : 0.001047 d : 0.000138 dxz : -0.001236 dyz : 0.000232 dx2y2 : -0.000345 dxy : 0.000441 f0 : 0.000071 f : -0.000046 f+1 : 0.000105 f-1 : -0.000016 f+2 : -0.000107 f-2 : 0.000062 f+3 : -0.000157 f-3 : -0.000005 5 C s : 0.000102 s : 0.000102 pz : 0.000053 p : 0.000507 px : 0.000632 py : -0.000177 dz2 : 0.000529 d : 0.000084 dxz : -0.000918 dyz : 0.000545 dx2y2 : 0.001128 dxy : -0.001201 f0 : -0.000008 f : -0.000036 f+1 : -0.000006 f-1 : 0.000097 f+2 : -0.000063 f-2 : 0.000051 f+3 : 0.000033 f-3 : -0.000139 6 C s : -0.000102 s : -0.000102 pz : -0.000049 p : -0.000501 px : -0.000631 py : 0.000180 dz2 : -0.000529 d : -0.000084 dxz : 0.000917 dyz : -0.000545 dx2y2 : -0.001128 dxy : 0.001202 f0 : 0.000008 f : 0.000035 f+1 : 0.000006 f-1 : -0.000097 f+2 : 0.000063 f-2 : -0.000051 f+3 : -0.000033 f-3 : 0.000139 7 C s : -0.000179 s : -0.000179 pz : 0.000281 p : -0.000606 px : -0.000315 py : -0.000572 dz2 : -0.001047 d : -0.000137 dxz : 0.001238 dyz : -0.000232 dx2y2 : 0.000344 dxy : -0.000440 f0 : -0.000071 f : 0.000046 f+1 : -0.000105 f-1 : 0.000016 f+2 : 0.000107 f-2 : -0.000062 f+3 : 0.000157 f-3 : 0.000005 8 C s : 0.000040 s : 0.000040 pz : -0.000140 p : 0.000206 px : 0.000324 py : 0.000021 dz2 : 0.000262 d : -0.000251 dxz : -0.000308 dyz : -0.000099 dx2y2 : 0.000143 dxy : -0.000250 f0 : 0.000013 f : 0.000016 f+1 : -0.000009 f-1 : 0.000012 f+2 : 0.000004 f-2 : -0.000009 f+3 : -0.000014 f-3 : 0.000018 9 C s : 0.000025 s : 0.000025 pz : -0.000158 p : 0.000295 px : 0.000210 py : 0.000242 dz2 : 0.000155 d : -0.000248 dxz : -0.000258 dyz : 0.000091 dx2y2 : -0.000280 dxy : 0.000044 f0 : 0.000031 f : 0.000015 f+1 : -0.000021 f-1 : 0.000008 f+2 : -0.000009 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000002 10 H s : 0.000193 s : 0.000193 pz : -0.000011 p : -0.000020 px : 0.000001 py : -0.000010 11 H s : -0.000017 s : -0.000017 pz : 0.000005 p : -0.000023 px : -0.000006 py : -0.000022 12 H s : 0.000051 s : 0.000051 pz : -0.000021 p : -0.000039 px : -0.000023 py : 0.000005 13 H s : -0.000019 s : -0.000019 pz : 0.000014 p : -0.000020 px : -0.000015 py : -0.000019 14 H s : 0.000164 s : 0.000164 pz : -0.000012 p : -0.000026 px : 0.000008 py : -0.000022 15 H s : 0.000037 s : 0.000037 pz : -0.000009 p : -0.000014 px : -0.000014 py : 0.000009 16 H s : 0.000523 s : 0.000523 pz : 0.000120 p : 0.001718 px : 0.001111 py : 0.000486 17 H s : 0.000516 s : 0.000516 pz : 0.000032 p : 0.001180 px : 0.000805 py : 0.000343 18 H s : -0.000516 s : -0.000516 pz : -0.000032 p : -0.001180 px : -0.000805 py : -0.000343 19 H s : -0.000523 s : -0.000523 pz : -0.000120 p : -0.001718 px : -0.001112 py : -0.000486 20 H s : -0.000037 s : -0.000037 pz : 0.000009 p : 0.000014 px : 0.000014 py : -0.000009 21 H s : -0.000164 s : -0.000164 pz : 0.000012 p : 0.000026 px : -0.000008 py : 0.000022 22 H s : 0.000019 s : 0.000019 pz : -0.000014 p : 0.000020 px : 0.000015 py : 0.000019 23 H s : -0.000052 s : -0.000052 pz : 0.000021 p : 0.000039 px : 0.000023 py : -0.000005 24 H s : 0.000018 s : 0.000018 pz : -0.000005 p : 0.000023 px : 0.000006 py : 0.000022 25 H s : -0.000193 s : -0.000193 pz : 0.000011 p : 0.000020 px : -0.000001 py : 0.000010 26 O s : -0.001389 s : -0.001389 pz : -0.009449 p : -0.015830 px : 0.002104 py : -0.008485 dz2 : 0.002127 d : 0.007236 dxz : 0.001994 dyz : 0.000570 dx2y2 : 0.001191 dxy : 0.001354 f0 : 0.000080 f : 0.000236 f+1 : 0.000059 f-1 : 0.000009 f+2 : 0.000022 f-2 : 0.000036 f+3 : 0.000007 f-3 : 0.000023 27 O s : -0.001462 s : -0.001462 pz : -0.006615 p : -0.016521 px : 0.000695 py : -0.010601 dz2 : 0.001491 d : 0.006478 dxz : 0.000964 dyz : 0.000613 dx2y2 : 0.001947 dxy : 0.001462 f0 : 0.000011 f : 0.000206 f+1 : 0.000022 f-1 : 0.000051 f+2 : 0.000022 f-2 : 0.000020 f+3 : 0.000040 f-3 : 0.000041 28 O s : 0.001562 s : 0.001562 pz : 0.010438 p : 0.015484 px : -0.002490 py : 0.007537 dz2 : -0.002171 d : -0.006910 dxz : -0.002426 dyz : -0.000841 dx2y2 : -0.000547 dxy : -0.000925 f0 : -0.000058 f : -0.000214 f+1 : -0.000035 f-1 : -0.000010 f+2 : -0.000041 f-2 : -0.000032 f+3 : -0.000020 f-3 : -0.000017 29 O s : 0.003129 s : 0.003129 pz : 0.001808 p : 0.012311 px : 0.006701 py : 0.003802 dz2 : 0.000237 d : 0.003828 dxz : 0.001293 dyz : 0.000164 dx2y2 : 0.001179 dxy : 0.000955 f0 : 0.000007 f : 0.000110 f+1 : 0.000028 f-1 : 0.000003 f+2 : 0.000018 f-2 : 0.000002 f+3 : 0.000026 f-3 : 0.000026 30 O s : 0.001595 s : 0.001595 pz : 0.006676 p : 0.016403 px : -0.001697 py : 0.011424 dz2 : -0.001796 d : -0.006369 dxz : -0.000844 dyz : -0.000838 dx2y2 : -0.001184 dxy : -0.001707 f0 : -0.000009 f : -0.000192 f+1 : -0.000023 f-1 : -0.000034 f+2 : -0.000020 f-2 : -0.000020 f+3 : -0.000029 f-3 : -0.000058 31 O s : -0.001595 s : -0.001595 pz : -0.006678 p : -0.016409 px : 0.001697 py : -0.011427 dz2 : 0.001796 d : 0.006369 dxz : 0.000844 dyz : 0.000838 dx2y2 : 0.001183 dxy : 0.001707 f0 : 0.000009 f : 0.000192 f+1 : 0.000023 f-1 : 0.000034 f+2 : 0.000020 f-2 : 0.000020 f+3 : 0.000029 f-3 : 0.000058 32 O s : -0.003129 s : -0.003129 pz : -0.001809 p : -0.012312 px : -0.006700 py : -0.003802 dz2 : -0.000237 d : -0.003829 dxz : -0.001293 dyz : -0.000164 dx2y2 : -0.001179 dxy : -0.000955 f0 : -0.000007 f : -0.000110 f+1 : -0.000028 f-1 : -0.000003 f+2 : -0.000018 f-2 : -0.000002 f+3 : -0.000026 f-3 : -0.000026 33 O s : -0.001562 s : -0.001562 pz : -0.010443 p : -0.015487 px : 0.002493 py : -0.007537 dz2 : 0.002170 d : 0.006907 dxz : 0.002426 dyz : 0.000840 dx2y2 : 0.000547 dxy : 0.000924 f0 : 0.000058 f : 0.000213 f+1 : 0.000035 f-1 : 0.000010 f+2 : 0.000041 f-2 : 0.000032 f+3 : 0.000020 f-3 : 0.000017 34 O s : 0.001463 s : 0.001463 pz : 0.006614 p : 0.016522 px : -0.000694 py : 0.010603 dz2 : -0.001492 d : -0.006477 dxz : -0.000964 dyz : -0.000613 dx2y2 : -0.001947 dxy : -0.001461 f0 : -0.000011 f : -0.000206 f+1 : -0.000022 f-1 : -0.000051 f+2 : -0.000022 f-2 : -0.000020 f+3 : -0.000040 f-3 : -0.000041 35 O s : 0.001388 s : 0.001388 pz : 0.009459 p : 0.015836 px : -0.002108 py : 0.008485 dz2 : -0.002126 d : -0.007234 dxz : -0.001993 dyz : -0.000570 dx2y2 : -0.001190 dxy : -0.001354 f0 : -0.000080 f : -0.000236 f+1 : -0.000059 f-1 : -0.000009 f+2 : -0.000022 f-2 : -0.000036 f+3 : -0.000007 f-3 : -0.000024 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Cr 23.5437 24.0000 0.4563 6.3376 3.2219 3.1158 1 Cr 23.5437 24.0000 0.4563 6.3375 3.2217 3.1158 2 C 6.2914 6.0000 -0.2914 3.9211 3.9211 0.0000 3 C 6.3407 6.0000 -0.3407 3.9204 3.9204 0.0000 4 C 5.4986 6.0000 0.5014 3.8194 3.8192 0.0002 5 C 5.4651 6.0000 0.5349 3.8264 3.8263 0.0001 6 C 5.4651 6.0000 0.5349 3.8261 3.8260 0.0001 7 C 5.4982 6.0000 0.5018 3.8191 3.8189 0.0002 8 C 6.3410 6.0000 -0.3410 3.9204 3.9204 0.0000 9 C 6.2921 6.0000 -0.2921 3.9216 3.9216 0.0000 10 H 0.8625 1.0000 0.1375 0.9896 0.9896 0.0000 11 H 0.8600 1.0000 0.1400 0.9856 0.9856 0.0000 12 H 0.8578 1.0000 0.1422 0.9879 0.9879 0.0000 13 H 0.8486 1.0000 0.1514 0.9782 0.9782 0.0000 14 H 0.8661 1.0000 0.1339 1.0021 1.0021 0.0000 15 H 0.8551 1.0000 0.1449 0.9722 0.9722 0.0000 16 H 0.8125 1.0000 0.1875 1.0294 1.0294 0.0000 17 H 0.7094 1.0000 0.2906 0.9509 0.9509 0.0000 18 H 0.7092 1.0000 0.2908 0.9509 0.9509 0.0000 19 H 0.8125 1.0000 0.1875 1.0295 1.0295 0.0000 20 H 0.8551 1.0000 0.1449 0.9722 0.9722 0.0000 21 H 0.8661 1.0000 0.1339 1.0020 1.0020 0.0000 22 H 0.8485 1.0000 0.1515 0.9781 0.9781 0.0000 23 H 0.8578 1.0000 0.1422 0.9878 0.9878 0.0000 24 H 0.8601 1.0000 0.1399 0.9856 0.9856 0.0000 25 H 0.8624 1.0000 0.1376 0.9895 0.9895 0.0000 26 O 8.4677 8.0000 -0.4677 2.0122 2.0112 0.0011 27 O 8.4691 8.0000 -0.4691 2.0078 2.0068 0.0010 28 O 8.4685 8.0000 -0.4685 2.0039 2.0029 0.0010 29 O 8.3144 8.0000 -0.3144 2.1599 2.1592 0.0007 30 O 8.4693 8.0000 -0.4693 1.9944 1.9934 0.0010 31 O 8.4689 8.0000 -0.4689 1.9948 1.9938 0.0010 32 O 8.3145 8.0000 -0.3145 2.1598 2.1591 0.0007 33 O 8.4682 8.0000 -0.4682 2.0041 2.0031 0.0010 34 O 8.4692 8.0000 -0.4692 2.0076 2.0066 0.0010 35 O 8.4668 8.0000 -0.4668 2.0134 2.0124 0.0011 Mayer bond orders larger than 0.1 B( 0-Cr, 1-Cr) : 0.6669 B( 0-Cr, 26-O ) : 0.5594 B( 0-Cr, 27-O ) : 0.5514 B( 0-Cr, 29-O ) : 0.2130 B( 0-Cr, 31-O ) : 0.5607 B( 0-Cr, 33-O ) : 0.5669 B( 1-Cr, 28-O ) : 0.5663 B( 1-Cr, 30-O ) : 0.5605 B( 1-Cr, 32-O ) : 0.2129 B( 1-Cr, 34-O ) : 0.5515 B( 1-Cr, 35-O ) : 0.5600 B( 2-C , 4-C ) : 1.0045 B( 2-C , 10-H ) : 0.9720 B( 2-C , 11-H ) : 0.9677 B( 2-C , 12-H ) : 0.9665 B( 3-C , 5-C ) : 1.0138 B( 3-C , 13-H ) : 0.9486 B( 3-C , 14-H ) : 1.0050 B( 3-C , 15-H ) : 0.9459 B( 4-C , 26-O ) : 1.3872 B( 4-C , 28-O ) : 1.3882 B( 5-C , 27-O ) : 1.3918 B( 5-C , 30-O ) : 1.3841 B( 6-C , 8-C ) : 1.0137 B( 6-C , 31-O ) : 1.3842 B( 6-C , 34-O ) : 1.3915 B( 7-C , 9-C ) : 1.0045 B( 7-C , 33-O ) : 1.3877 B( 7-C , 35-O ) : 1.3877 B( 8-C , 20-H ) : 0.9459 B( 8-C , 21-H ) : 1.0050 B( 8-C , 22-H ) : 0.9486 B( 9-C , 23-H ) : 0.9666 B( 9-C , 24-H ) : 0.9677 B( 9-C , 25-H ) : 0.9720 B( 16-H , 29-O ) : 1.0137 B( 17-H , 29-O ) : 0.9423 B( 18-H , 32-O ) : 0.9423 B( 19-H , 32-O ) : 1.0138 ------- TIMINGS ------- Total SCF time: 4 hours 32 min 13 sec Total time .... 16333.163 sec Sum of individual times .... 14410.244 sec ( 88.2%) Fock matrix formation .... 13531.591 sec ( 82.8%) Coulomb formation .... 12187.950 sec ( 90.1% of F) Split-RI-J .... 589.429 sec ( 4.4% of F) Chain of spheres X .... 13425.931 sec ( 99.2% of F) COS-X 1 center corr. .... 2.434 sec ( 0.0% of F) XC integration .... 1338.820 sec ( 9.9% of F) Basis function eval. .... 46.392 sec ( 3.5% of XC) Density eval. .... 574.985 sec ( 42.9% of XC) XC-Functional eval. .... 12.842 sec ( 1.0% of XC) XC-Potential eval. .... 677.171 sec ( 50.6% of XC) Diagonalization .... 153.226 sec ( 0.9%) Density matrix formation .... 4.911 sec ( 0.0%) Population analysis .... 8.595 sec ( 0.1%) Initial guess .... 14.430 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 28.217 sec ( 0.2%) Grid generation .... 49.733 sec ( 0.3%) COSMO(total) .... 619.541 sec ( 3.8%) Initialization .... 11.981 sec ( 1.9% of COSMO) Potential evaluation .... 361.570 sec ( 58.4% of COSMO) Charge calculation .... 13.452 sec ( 2.2% of COSMO) Fock-Matrix contrib. .... 240.102 sec ( 38.8% of COSMO) Outer-lying charge .... 11.029 sec ( 1.8% of COSMO) -------------------------- UHF CORRESPONDING ORBITALS -------------------------- Transforming orbitals ... done Choosing virtual orbitals in the orth. comp. ... done ***UHF Corresponding Orbitals were saved in 2cr2acetate2aq_bs.uco*** Now the overlap between the corresponding orbitals will be plotted Since there are an equal number of alpha and beta orbitals each orbital in the alpha set is matched by an orbital in the beta set. If all overlaps are close to one you have a normal UHF solution with some spin polarization If you have a broken symmetry solution there will be overlaps that are significantly smaller than one. These orbitals are the non-orthogonal magnetic orbitals of the broken symmetry UHF solution. ---------------------- Orbital Overlap(*) ---------------------- 0: 1.00000 1: 1.00000 2: 1.00000 3: 1.00000 4: 1.00000 5: 1.00000 6: 1.00000 7: 1.00000 8: 1.00000 9: 1.00000 10: 1.00000 11: 1.00000 12: 1.00000 13: 1.00000 14: 1.00000 15: 1.00000 16: 1.00000 17: 1.00000 18: 1.00000 19: 1.00000 20: 1.00000 21: 1.00000 22: 1.00000 23: 1.00000 24: 1.00000 25: 1.00000 26: 1.00000 27: 1.00000 28: 1.00000 29: 1.00000 30: 1.00000 31: 1.00000 32: 1.00000 33: 1.00000 34: 1.00000 35: 1.00000 36: 1.00000 37: 1.00000 38: 1.00000 39: 1.00000 40: 1.00000 41: 1.00000 42: 1.00000 43: 1.00000 44: 1.00000 45: 1.00000 46: 1.00000 47: 1.00000 48: 1.00000 49: 1.00000 50: 1.00000 51: 1.00000 52: 1.00000 53: 1.00000 54: 1.00000 55: 1.00000 56: 1.00000 57: 1.00000 58: 1.00000 59: 1.00000 60: 1.00000 61: 1.00000 62: 1.00000 63: 1.00000 64: 1.00000 65: 1.00000 66: 1.00000 67: 1.00000 68: 0.99999 69: 0.99999 70: 0.99999 71: 0.99999 72: 0.99999 73: 0.99998 74: 0.99998 75: 0.99996 76: 0.99996 77: 0.99995 78: 0.99995 79: 0.99995 80: 0.99995 81: 0.99995 82: 0.99986 83: 0.99985 84: 0.99983 85: 0.99980 86: 0.99979 87: 0.99940 88: 0.99934 89: 0.99906 90: 0.99731 91: 0.99599 92: 0.73439 93: 0.29388 94: 0.29186 95: 0.18769 (*) the overlap is weighted by the product of occupation numbers NOTE: the whole analysis is not valid for fractional occupations ------------------------------------------ BROKEN SYMMETRY MAGNETIC COUPLING ANALYSIS ------------------------------------------ S(High-Spin) = 4.0 (High-Spin) = 20.0235 (BrokenSym) = 3.2743 E(High-Spin) = -3155.617570 Eh E(BrokenSym) = -3155.679328 Eh E(High-Spin)-E(BrokenSym)= 1.6805 eV 13553.084 cm**-1 (ANTIFERROMAGNETIC coupling) --------------------------------------------------------- | Spin-Hamiltonian Analysis based on H(HDvV)= -2J*SA*SB | ------- ----------- | J(1) = -847.07 cm**-1 (from -(E[HS]-E[BS])/Smax**2) | | J(2) = -677.65 cm**-1 (from -(E[HS]-E[BS])/(Smax*(Smax+1)) | | J(3) = -809.18 cm**-1 (from -(E[HS]-E[BS])/(HS-BS)) | ------------------------------------------------------------------------- J(1): (a) A.P. Ginsberg J. Am. Chem. Soc. 102 (1980), 111 (b) L. Noodleman J. Chem. Phys. 74 (1981), 5737 (c) L. Noodleman E.R. Davidson Chem. Phys. 109 (1985), 131 J(2) (d) A. Bencini D. Gatteschi J. Am. Chem. Soc. 108 (1980), 5763 J(3) (e) K. Yamaguchi Y. Takahara T. Fueno in: V.H. Smith (Ed.) Applied Quantum Chemistry. Reidel, Dordrecht (1986), pp 155 (f) T.Soda et al. Chem. Phys. Lett., 319, (2000), 223 ------- TIMINGS ------- Total SCF time: 4 hours 32 min 56 sec Total time .... 16376.390 sec Sum of individual times .... 23690.343 sec (144.7%) Fock matrix formation .... 13531.591 sec ( 82.6%) Coulomb formation .... 12187.950 sec ( 90.1% of F) Split-RI-J .... 589.429 sec ( 4.4% of F) Chain of spheres X .... 13425.931 sec ( 99.2% of F) COS-X 1 center corr. .... 2.434 sec ( 0.0% of F) XC integration .... 1338.820 sec ( 9.9% of F) Basis function eval. .... 46.392 sec ( 3.5% of XC) Density eval. .... 574.985 sec ( 42.9% of XC) XC-Functional eval. .... 12.842 sec ( 1.0% of XC) XC-Potential eval. .... 677.171 sec ( 50.6% of XC) Diagonalization .... 153.226 sec ( 0.9%) Density matrix formation .... 4.911 sec ( 0.0%) Population analysis .... 9288.694 sec ( 56.7%) Initial guess .... 14.430 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 28.217 sec ( 0.2%) Grid generation .... 49.733 sec ( 0.3%) COSMO(total) .... 619.541 sec ( 3.8%) Initialization .... 11.981 sec ( 1.9% of COSMO) Potential evaluation .... 361.570 sec ( 58.4% of COSMO) Charge calculation .... 13.452 sec ( 2.2% of COSMO) Fock-Matrix contrib. .... 240.102 sec ( 38.8% of COSMO) Outer-lying charge .... 11.029 sec ( 1.8% of COSMO) ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION ------------------------------------------------------------------------------- Warning: non-parameterized functional used for VDW correction Active option ivdw ... 2 Final C6-coefficient scaling factor ... 1.200 Final VDW-radii scaling factor ... 1.100 Damping factor alpha ... 20.000 ------------------------- ---------------- Van der Waals correction -0.056920143 ------------------------- ---------------- ------------------------- ---------------- FINAL SINGLE POINT ENERGY -3155.736248638 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 2cr2acetate2aq_bs.gbw Electron density file ... 2cr2acetate2aq_bs.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00016 0.00069 -0.00081 Nuclear contribution : 0.00000 0.00000 -0.00000 ----------------------------------------- Total Dipole Moment : -0.00016 0.00069 -0.00081 ----------------------------------------- Magnitude (a.u.) : 0.00107 Magnitude (Debye) : 0.00273 Timings for individual modules: Sum of individual times ... 16386.469 sec (= 273.108 min) GTO integral calculation ... 4.571 sec (= 0.076 min) 0.0 % SCF iterations ... 16381.898 sec (= 273.032 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 4 hours 33 minutes 7 seconds 372 msec