Entering Link 1 = c:\programme\gw03\l1.exe PID= 4032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jul-2005 ********************************************* %chk=runcl4.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------- # opt b3lyp/lanl2dz pop=full ---------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ru 0. 0. 0. N 0. 0. 1.63 Cl 2.4 0. -0.6 Cl -2.4 0. -0.6 Cl 0. 2.4 -0.6 Cl 0. -2.4 -0.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 2.4739 estimate D2E/DX2 ! ! R3 R(1,4) 2.4739 estimate D2E/DX2 ! ! R4 R(1,5) 2.4739 estimate D2E/DX2 ! ! R5 R(1,6) 2.4739 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.0362 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.0362 estimate D2E/DX2 ! ! A3 A(2,1,5) 104.0362 estimate D2E/DX2 ! ! A4 A(2,1,6) 104.0362 estimate D2E/DX2 ! ! A5 A(3,1,4) 151.9275 estimate D2E/DX2 ! ! A6 A(3,1,5) 86.6277 estimate D2E/DX2 ! ! A7 A(3,1,6) 86.6277 estimate D2E/DX2 ! ! A8 A(4,1,5) 86.6277 estimate D2E/DX2 ! ! A9 A(4,1,6) 86.6277 estimate D2E/DX2 ! ! A10 A(5,1,6) 151.9275 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.630000 3 17 0 2.400000 0.000000 -0.600000 4 17 0 -2.400000 0.000000 -0.600000 5 17 0 0.000000 2.400000 -0.600000 6 17 0 0.000000 -2.400000 -0.600000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.630000 0.000000 3 Cl 2.473863 3.276110 0.000000 4 Cl 2.473863 3.276110 4.800000 0.000000 5 Cl 2.473863 3.276110 3.394113 3.394113 0.000000 6 Cl 2.473863 3.276110 3.394113 3.394113 4.800000 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.246975 2 7 0 0.000000 0.000000 1.876975 3 17 0 0.000000 2.400000 -0.353025 4 17 0 0.000000 -2.400000 -0.353025 5 17 0 -2.400000 0.000000 -0.353025 6 17 0 2.400000 0.000000 -0.353025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0621541 1.0621541 0.6272683 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 123 primitive gaussians, 65 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 205.2126382307 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1596. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T NBF= 27 6 15 15 NBsUse= 63 1.00D-06 NBFU= 27 6 15 15 Defaulting to unpruned grid for atomic number 44. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.50D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 44. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) (B1) Virtual (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2964536. Defaulting to unpruned grid for atomic number 44. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 17 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -208.621575338 A.U. after 15 cycles Convg = 0.5406D-08 -V/T = 2.9093 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (A2) (E) (E) (A1) (A1) (B2) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33885 -2.91178 -1.82768 -1.76849 -1.76849 Alpha occ. eigenvalues -- -0.70133 -0.63870 -0.62578 -0.62578 -0.62397 Alpha occ. eigenvalues -- -0.31531 -0.31523 -0.31523 -0.25861 -0.24667 Alpha occ. eigenvalues -- -0.23776 -0.20212 -0.20212 -0.17957 -0.16056 Alpha occ. eigenvalues -- -0.16056 -0.15490 -0.15107 -0.15107 -0.14344 Alpha occ. eigenvalues -- -0.13406 Alpha virt. eigenvalues -- -0.01981 -0.01981 -0.01367 0.03412 0.14800 Alpha virt. eigenvalues -- 0.15619 0.15619 0.16853 0.29250 0.36515 Alpha virt. eigenvalues -- 0.36515 0.54628 0.55170 0.59207 0.59207 Alpha virt. eigenvalues -- 0.65106 0.65669 0.67431 0.67431 0.79995 Alpha virt. eigenvalues -- 0.83023 0.86168 0.86168 0.87887 0.91079 Alpha virt. eigenvalues -- 0.91079 0.96242 0.99007 0.99159 0.99456 Alpha virt. eigenvalues -- 0.99456 1.12851 4.63847 7.06598 8.97111 Alpha virt. eigenvalues -- 9.23726 9.23726 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O EIGENVALUES -- -14.33885 -2.91178 -1.82768 -1.76849 -1.76849 1 1 Ru 1S 0.00211 0.99055 -0.02446 0.00000 0.00000 2 2S 0.00155 -0.01271 0.00903 0.00000 0.00000 3 3S 0.00107 0.00150 0.00053 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.99909 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99909 6 4PZ 0.00046 0.02442 0.98554 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00556 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00556 9 5PZ 0.00256 0.00265 -0.00383 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00138 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00138 12 6PZ -0.00049 -0.00163 -0.00069 0.00000 0.00000 13 7D 0 -0.00025 0.01366 0.02420 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00916 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00916 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00070 -0.00029 -0.00385 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -0.00084 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00084 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.99822 -0.00510 -0.02372 0.00000 0.00000 24 2S 0.01015 0.01029 0.04829 0.00000 0.00000 25 3S -0.00700 -0.00151 0.00811 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00996 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00996 28 4PZ -0.00152 -0.00995 -0.04721 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00138 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00138 31 5PZ 0.00184 0.00507 0.01181 0.00000 0.00000 32 3 Cl 1S 0.00005 0.00025 -0.00125 0.00000 0.00464 33 2S -0.00008 0.00194 -0.00197 0.00000 0.00382 34 3PX 0.00000 0.00000 0.00000 0.00013 0.00000 35 3PY 0.00005 -0.00029 0.00173 0.00000 -0.00531 36 3PZ 0.00002 -0.00001 -0.00032 0.00000 0.00146 37 4PX 0.00000 0.00000 0.00000 0.00138 0.00000 38 4PY -0.00015 -0.00254 0.00105 0.00000 -0.00166 39 4PZ -0.00015 0.00074 0.00119 0.00000 0.00088 40 4 Cl 1S 0.00005 0.00025 -0.00125 0.00000 -0.00464 41 2S -0.00008 0.00194 -0.00197 0.00000 -0.00382 42 3PX 0.00000 0.00000 0.00000 0.00013 0.00000 43 3PY -0.00005 0.00029 -0.00173 0.00000 -0.00531 44 3PZ 0.00002 -0.00001 -0.00032 0.00000 -0.00146 45 4PX 0.00000 0.00000 0.00000 0.00138 0.00000 46 4PY 0.00015 0.00254 -0.00105 0.00000 -0.00166 47 4PZ -0.00015 0.00074 0.00119 0.00000 -0.00088 48 5 Cl 1S 0.00005 0.00025 -0.00125 -0.00464 0.00000 49 2S -0.00008 0.00194 -0.00197 -0.00382 0.00000 50 3PX -0.00005 0.00029 -0.00173 -0.00531 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00013 52 3PZ 0.00002 -0.00001 -0.00032 -0.00146 0.00000 53 4PX 0.00015 0.00254 -0.00105 -0.00166 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00138 55 4PZ -0.00015 0.00074 0.00119 -0.00088 0.00000 56 6 Cl 1S 0.00005 0.00025 -0.00125 0.00464 0.00000 57 2S -0.00008 0.00194 -0.00197 0.00382 0.00000 58 3PX 0.00005 -0.00029 0.00173 -0.00531 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00013 60 3PZ 0.00002 -0.00001 -0.00032 0.00146 0.00000 61 4PX -0.00015 -0.00254 0.00105 -0.00166 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 0.00138 63 4PZ -0.00015 0.00074 0.00119 0.00088 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (B2)--O EIGENVALUES -- -0.70133 -0.63870 -0.62578 -0.62578 -0.62397 1 1 Ru 1S -0.06354 -0.00293 0.00000 0.00000 0.00000 2 2S 0.11123 0.06787 0.00000 0.00000 0.00000 3 3S -0.02908 0.02417 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.06528 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.06528 0.00000 6 4PZ -0.23492 0.04015 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.05050 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.05050 0.00000 9 5PZ -0.01970 -0.03952 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00309 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 -0.00309 0.00000 12 6PZ 0.00734 0.00698 0.00000 0.00000 0.00000 13 7D 0 0.24401 -0.07126 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.03753 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 -0.03753 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.09251 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00389 -0.03684 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.01692 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 -0.01692 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05779 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S -0.23135 0.01753 0.00000 0.00000 0.00000 24 2S 0.51741 -0.04341 0.00000 0.00000 0.00000 25 3S 0.47126 -0.00681 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00051 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00051 0.00000 28 4PZ -0.16075 0.01408 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00146 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 -0.00146 0.00000 31 5PZ -0.02412 -0.00269 0.00000 0.00000 0.00000 32 3 Cl 1S 0.01952 0.28983 0.00000 0.42213 0.29852 33 2S 0.01047 0.19238 0.00000 0.28747 0.20047 34 3PX 0.00000 0.00000 -0.00642 0.00000 0.00000 35 3PY -0.00480 -0.02436 0.00000 -0.02507 -0.01860 36 3PZ 0.00093 0.00596 0.00000 0.00609 0.00717 37 4PX 0.00000 0.00000 0.00255 0.00000 0.00000 38 4PY 0.00781 -0.00864 0.00000 -0.01371 -0.00334 39 4PZ -0.00191 0.00352 0.00000 0.00545 -0.00050 40 4 Cl 1S 0.01952 0.28983 0.00000 -0.42213 0.29852 41 2S 0.01047 0.19238 0.00000 -0.28747 0.20047 42 3PX 0.00000 0.00000 -0.00642 0.00000 0.00000 43 3PY 0.00480 0.02436 0.00000 -0.02507 0.01860 44 3PZ 0.00093 0.00596 0.00000 -0.00609 0.00717 45 4PX 0.00000 0.00000 0.00255 0.00000 0.00000 46 4PY -0.00781 0.00864 0.00000 -0.01371 0.00334 47 4PZ -0.00191 0.00352 0.00000 -0.00545 -0.00050 48 5 Cl 1S 0.01952 0.28983 0.42213 0.00000 -0.29852 49 2S 0.01047 0.19238 0.28747 0.00000 -0.20047 50 3PX 0.00480 0.02436 0.02507 0.00000 -0.01860 51 3PY 0.00000 0.00000 0.00000 0.00642 0.00000 52 3PZ 0.00093 0.00596 0.00609 0.00000 -0.00717 53 4PX -0.00781 0.00864 0.01371 0.00000 -0.00334 54 4PY 0.00000 0.00000 0.00000 -0.00255 0.00000 55 4PZ -0.00191 0.00352 0.00545 0.00000 0.00050 56 6 Cl 1S 0.01952 0.28983 -0.42213 0.00000 -0.29852 57 2S 0.01047 0.19238 -0.28747 0.00000 -0.20047 58 3PX -0.00480 -0.02436 0.02507 0.00000 0.01860 59 3PY 0.00000 0.00000 0.00000 0.00642 0.00000 60 3PZ 0.00093 0.00596 -0.00609 0.00000 -0.00717 61 4PX 0.00781 -0.00864 0.01371 0.00000 0.00334 62 4PY 0.00000 0.00000 0.00000 -0.00255 0.00000 63 4PZ -0.00191 0.00352 -0.00545 0.00000 0.00050 11 12 13 14 15 (A1)--O (E)--O (E)--O (B2)--O (B1)--O EIGENVALUES -- -0.31531 -0.31523 -0.31523 -0.25861 -0.24667 1 1 Ru 1S -0.02122 0.00000 0.00000 0.00000 0.00000 2 2S 0.00351 0.00000 0.00000 0.00000 0.00000 3 3S -0.06380 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.05011 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.05011 0.00000 0.00000 6 4PZ -0.06772 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.04943 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.04943 0.00000 0.00000 9 5PZ -0.06380 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00361 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00361 0.00000 0.00000 12 6PZ -0.01958 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.57656 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.61491 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.61491 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.57040 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.67563 18 8D 0 0.08112 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.16837 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.16837 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.20559 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.20595 23 2 N 1S 0.07201 0.00000 0.00000 0.00000 0.00000 24 2S -0.14624 0.00000 0.00000 0.00000 0.00000 25 3S -0.25951 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 0.46111 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.46111 0.00000 0.00000 28 4PZ -0.50295 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.11930 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.11930 0.00000 0.00000 31 5PZ -0.11909 0.00000 0.00000 0.00000 0.00000 32 3 Cl 1S 0.03040 0.00000 0.01994 0.05554 0.00000 33 2S 0.03473 0.00000 0.01746 0.08796 0.00000 34 3PX 0.00000 -0.00917 0.00000 0.00000 0.13952 35 3PY 0.04578 0.00000 0.05697 0.16823 0.00000 36 3PZ -0.03795 0.00000 0.04706 -0.06662 0.00000 37 4PX 0.00000 -0.01166 0.00000 0.00000 0.13119 38 4PY 0.04572 0.00000 0.04708 0.14023 0.00000 39 4PZ -0.03011 0.00000 0.03268 -0.05270 0.00000 40 4 Cl 1S 0.03040 0.00000 -0.01994 0.05554 0.00000 41 2S 0.03473 0.00000 -0.01746 0.08796 0.00000 42 3PX 0.00000 -0.00917 0.00000 0.00000 -0.13952 43 3PY -0.04578 0.00000 0.05697 -0.16823 0.00000 44 3PZ -0.03795 0.00000 -0.04706 -0.06662 0.00000 45 4PX 0.00000 -0.01166 0.00000 0.00000 -0.13119 46 4PY -0.04572 0.00000 0.04708 -0.14023 0.00000 47 4PZ -0.03011 0.00000 -0.03268 -0.05270 0.00000 48 5 Cl 1S 0.03040 -0.01994 0.00000 -0.05554 0.00000 49 2S 0.03473 -0.01746 0.00000 -0.08796 0.00000 50 3PX -0.04578 0.05697 0.00000 0.16823 0.00000 51 3PY 0.00000 0.00000 -0.00917 0.00000 -0.13952 52 3PZ -0.03795 -0.04706 0.00000 0.06662 0.00000 53 4PX -0.04572 0.04708 0.00000 0.14023 0.00000 54 4PY 0.00000 0.00000 -0.01166 0.00000 -0.13119 55 4PZ -0.03011 -0.03268 0.00000 0.05270 0.00000 56 6 Cl 1S 0.03040 0.01994 0.00000 -0.05554 0.00000 57 2S 0.03473 0.01746 0.00000 -0.08796 0.00000 58 3PX 0.04578 0.05697 0.00000 -0.16823 0.00000 59 3PY 0.00000 0.00000 -0.00917 0.00000 0.13952 60 3PZ -0.03795 0.04706 0.00000 0.06662 0.00000 61 4PX 0.04572 0.04708 0.00000 -0.14023 0.00000 62 4PY 0.00000 0.00000 -0.01166 0.00000 0.13119 63 4PZ -0.03011 0.03268 0.00000 0.05270 0.00000 16 17 18 19 20 (A1)--O (E)--O (E)--O (A1)--O (E)--O EIGENVALUES -- -0.23776 -0.20212 -0.20212 -0.17957 -0.16056 1 1 Ru 1S 0.00096 0.00000 0.00000 -0.00931 0.00000 2 2S 0.25694 0.00000 0.00000 0.03697 0.00000 3 3S 0.04088 0.00000 0.00000 -0.02878 0.00000 4 4PX 0.00000 0.14682 0.00000 0.00000 0.01061 5 4PY 0.00000 0.00000 0.14682 0.00000 0.00000 6 4PZ -0.01499 0.00000 0.00000 -0.09462 0.00000 7 5PX 0.00000 -0.20887 0.00000 0.00000 -0.00424 8 5PY 0.00000 0.00000 -0.20887 0.00000 0.00000 9 5PZ -0.13540 0.00000 0.00000 0.09974 0.00000 10 6PX 0.00000 0.04864 0.00000 0.00000 0.01749 11 6PY 0.00000 0.00000 0.04864 0.00000 0.00000 12 6PZ 0.02770 0.00000 0.00000 0.04732 0.00000 13 7D 0 -0.01935 0.00000 0.00000 -0.00532 0.00000 14 7D+1 0.00000 0.07629 0.00000 0.00000 0.08139 15 7D-1 0.00000 0.00000 0.07629 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.06689 0.00000 0.00000 -0.04177 0.00000 19 8D+1 0.00000 0.03445 0.00000 0.00000 -0.02316 20 8D-1 0.00000 0.00000 0.03445 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.02798 0.00000 0.00000 0.01474 0.00000 24 2S -0.08274 0.00000 0.00000 -0.03423 0.00000 25 3S -0.00034 0.00000 0.00000 -0.05354 0.00000 26 4PX 0.00000 -0.20069 0.00000 0.00000 0.15314 27 4PY 0.00000 0.00000 -0.20069 0.00000 0.00000 28 4PZ -0.23655 0.00000 0.00000 -0.16253 0.00000 29 5PX 0.00000 -0.08257 0.00000 0.00000 0.06224 30 5PY 0.00000 0.00000 -0.08257 0.00000 0.00000 31 5PZ -0.11864 0.00000 0.00000 -0.09327 0.00000 32 3 Cl 1S -0.06105 0.00000 0.05228 0.00266 0.00000 33 2S -0.08033 0.00000 0.08938 0.00891 0.00000 34 3PX 0.00000 -0.14078 0.00000 0.00000 0.11585 35 3PY -0.20736 0.00000 0.29467 0.06278 0.00000 36 3PZ 0.03757 0.00000 -0.06198 0.23559 0.00000 37 4PX 0.00000 -0.13126 0.00000 0.00000 0.12630 38 4PY -0.19703 0.00000 0.29038 0.07254 0.00000 39 4PZ 0.04052 0.00000 -0.06011 0.24371 0.00000 40 4 Cl 1S -0.06105 0.00000 -0.05228 0.00266 0.00000 41 2S -0.08033 0.00000 -0.08938 0.00891 0.00000 42 3PX 0.00000 -0.14078 0.00000 0.00000 0.11585 43 3PY 0.20736 0.00000 0.29467 -0.06278 0.00000 44 3PZ 0.03757 0.00000 0.06198 0.23559 0.00000 45 4PX 0.00000 -0.13126 0.00000 0.00000 0.12630 46 4PY 0.19703 0.00000 0.29038 -0.07254 0.00000 47 4PZ 0.04052 0.00000 0.06011 0.24371 0.00000 48 5 Cl 1S -0.06105 -0.05228 0.00000 0.00266 0.00151 49 2S -0.08033 -0.08938 0.00000 0.00891 0.00758 50 3PX 0.20735 0.29467 0.00000 -0.06278 0.00306 51 3PY 0.00000 0.00000 -0.14078 0.00000 0.00000 52 3PZ 0.03757 0.06198 0.00000 0.23559 0.34585 53 4PX 0.19703 0.29038 0.00000 -0.07254 0.01008 54 4PY 0.00000 0.00000 -0.13126 0.00000 0.00000 55 4PZ 0.04052 0.06011 0.00000 0.24371 0.38167 56 6 Cl 1S -0.06105 0.05228 0.00000 0.00266 -0.00151 57 2S -0.08033 0.08938 0.00000 0.00891 -0.00758 58 3PX -0.20735 0.29467 0.00000 0.06278 0.00306 59 3PY 0.00000 0.00000 -0.14078 0.00000 0.00000 60 3PZ 0.03757 -0.06198 0.00000 0.23559 -0.34585 61 4PX -0.19703 0.29038 0.00000 0.07254 0.01008 62 4PY 0.00000 0.00000 -0.13126 0.00000 0.00000 63 4PZ 0.04052 -0.06011 0.00000 0.24371 -0.38167 21 22 23 24 25 (E)--O (B2)--O (E)--O (E)--O (B1)--O EIGENVALUES -- -0.16056 -0.15490 -0.15107 -0.15107 -0.14344 1 1 Ru 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.03463 0.00000 5 4PY -0.01061 0.00000 0.03463 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00558 0.00000 8 5PY 0.00424 0.00000 -0.00558 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.07892 0.00000 11 6PY -0.01749 0.00000 0.07892 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.01063 0.00000 15 7D-1 -0.08139 0.00000 0.01063 0.00000 0.00000 16 7D+2 0.00000 0.03130 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.58851 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.01982 0.00000 20 8D-1 0.02316 0.00000 0.01982 0.00000 0.00000 21 8D+2 0.00000 -0.01825 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.12504 23 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.12485 0.00000 27 4PY -0.15314 0.00000 -0.12485 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.07275 0.00000 30 5PY -0.06224 0.00000 -0.07275 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00151 -0.00357 -0.01259 0.00000 0.00000 33 2S 0.00758 -0.00687 -0.02281 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.32332 -0.21027 35 3PY -0.00306 0.09481 0.16042 0.00000 0.00000 36 3PZ 0.34585 0.24934 0.09974 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.34661 -0.24747 38 4PY -0.01008 0.11091 0.17170 0.00000 0.00000 39 4PZ 0.38167 0.27033 0.10428 0.00000 0.00000 40 4 Cl 1S -0.00151 -0.00357 0.01259 0.00000 0.00000 41 2S -0.00758 -0.00687 0.02281 0.00000 0.00000 42 3PX 0.00000 0.00000 0.00000 0.32332 0.21027 43 3PY -0.00306 -0.09481 0.16042 0.00000 0.00000 44 3PZ -0.34585 0.24934 -0.09974 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.34661 0.24747 46 4PY -0.01008 -0.11091 0.17170 0.00000 0.00000 47 4PZ -0.38167 0.27033 -0.10428 0.00000 0.00000 48 5 Cl 1S 0.00000 0.00357 0.00000 0.01259 0.00000 49 2S 0.00000 0.00687 0.00000 0.02281 0.00000 50 3PX 0.00000 0.09481 0.00000 0.16042 0.00000 51 3PY -0.11585 0.00000 0.32332 0.00000 0.21027 52 3PZ 0.00000 -0.24934 0.00000 -0.09974 0.00000 53 4PX 0.00000 0.11091 0.00000 0.17170 0.00000 54 4PY -0.12630 0.00000 0.34661 0.00000 0.24747 55 4PZ 0.00000 -0.27033 0.00000 -0.10428 0.00000 56 6 Cl 1S 0.00000 0.00357 0.00000 -0.01259 0.00000 57 2S 0.00000 0.00687 0.00000 -0.02281 0.00000 58 3PX 0.00000 -0.09481 0.00000 0.16042 0.00000 59 3PY -0.11585 0.00000 0.32332 0.00000 -0.21027 60 3PZ 0.00000 -0.24934 0.00000 0.09974 0.00000 61 4PX 0.00000 -0.11091 0.00000 0.17170 0.00000 62 4PY -0.12630 0.00000 0.34661 0.00000 -0.24747 63 4PZ 0.00000 -0.27033 0.00000 0.10428 0.00000 26 27 28 29 30 (A2)--O (E)--V (E)--V (B2)--V (A1)--V EIGENVALUES -- -0.13406 -0.01981 -0.01981 -0.01367 0.03412 1 1 Ru 1S 0.00000 0.00000 0.00000 0.00000 -0.00462 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21476 3 3S 0.00000 0.00000 0.00000 0.00000 0.09438 4 4PX 0.00000 0.02767 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.02767 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.25837 7 5PX 0.00000 -0.01099 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.01099 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23624 10 6PX 0.00000 -0.08524 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.08524 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.14580 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.61390 14 7D+1 0.00000 0.67798 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.67798 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.71492 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.25306 19 8D+1 0.00000 0.20557 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.20557 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.24699 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.02317 24 2S 0.00000 0.00000 0.00000 0.00000 -0.04248 25 3S 0.00000 0.00000 0.00000 0.00000 -0.21436 26 4PX 0.00000 -0.54556 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.54556 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.45806 29 5PX 0.00000 -0.35207 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 -0.35207 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.34655 32 3 Cl 1S 0.00000 0.00000 0.03231 0.04653 0.02553 33 2S 0.00000 0.00000 0.06995 0.08842 0.03502 34 3PX 0.27928 0.01694 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.12866 -0.19218 -0.07170 36 3PZ 0.00000 0.00000 -0.02627 0.06769 0.09269 37 4PX 0.29387 0.03498 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00000 -0.17471 -0.27506 -0.10877 39 4PZ 0.00000 0.00000 -0.03964 0.09669 0.12429 40 4 Cl 1S 0.00000 0.00000 -0.03231 0.04653 0.02553 41 2S 0.00000 0.00000 -0.06995 0.08842 0.03502 42 3PX -0.27928 0.01694 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 -0.12866 0.19218 0.07170 44 3PZ 0.00000 0.00000 0.02627 0.06769 0.09269 45 4PX -0.29387 0.03498 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.17471 0.27506 0.10877 47 4PZ 0.00000 0.00000 0.03964 0.09669 0.12429 48 5 Cl 1S 0.00000 -0.03231 0.00000 -0.04653 0.02553 49 2S 0.00000 -0.06995 0.00000 -0.08842 0.03502 50 3PX 0.00000 -0.12866 0.00000 -0.19218 0.07170 51 3PY 0.27928 0.00000 0.01694 0.00000 0.00000 52 3PZ 0.00000 0.02627 0.00000 -0.06769 0.09269 53 4PX 0.00000 -0.17471 0.00000 -0.27506 0.10877 54 4PY 0.29387 0.00000 0.03498 0.00000 0.00000 55 4PZ 0.00000 0.03964 0.00000 -0.09669 0.12429 56 6 Cl 1S 0.00000 0.03231 0.00000 -0.04653 0.02553 57 2S 0.00000 0.06995 0.00000 -0.08842 0.03502 58 3PX 0.00000 -0.12866 0.00000 0.19218 -0.07170 59 3PY -0.27928 0.00000 0.01694 0.00000 0.00000 60 3PZ 0.00000 -0.02627 0.00000 -0.06769 0.09269 61 4PX 0.00000 -0.17471 0.00000 0.27506 -0.10877 62 4PY -0.29387 0.00000 0.03498 0.00000 0.00000 63 4PZ 0.00000 -0.03964 0.00000 -0.09669 0.12429 31 32 33 34 35 (A1)--V (E)--V (E)--V (A1)--V (A1)--V EIGENVALUES -- 0.14800 0.15619 0.15619 0.16853 0.29250 1 1 Ru 1S -0.01791 0.00000 0.00000 0.03398 -0.07265 2 2S -0.03145 0.00000 0.00000 0.33876 -0.27666 3 3S -0.29396 0.00000 0.00000 1.53834 0.73203 4 4PX 0.00000 -0.01747 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.01747 0.00000 0.00000 6 4PZ -0.07092 0.00000 0.00000 0.12062 0.01834 7 5PX 0.00000 -0.39926 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.39926 0.00000 0.00000 9 5PZ -0.37680 0.00000 0.00000 -0.12972 2.11807 10 6PX 0.00000 1.38454 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 1.38454 0.00000 0.00000 12 6PZ 1.26141 0.00000 0.00000 0.21205 -0.69505 13 7D 0 0.02192 0.00000 0.00000 -0.02780 0.27388 14 7D+1 0.00000 0.04674 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.04674 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.12920 0.00000 0.00000 0.12118 0.34803 19 8D+1 0.00000 0.02579 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.02579 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.01665 0.00000 0.00000 0.05622 0.07060 24 2S -0.06425 0.00000 0.00000 -0.11373 -0.06566 25 3S 0.10359 0.00000 0.00000 -0.57860 -1.40683 26 4PX 0.00000 -0.13063 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.13063 0.00000 0.00000 28 4PZ -0.11011 0.00000 0.00000 0.01287 -0.02430 29 5PX 0.00000 -0.03543 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 -0.03543 0.00000 0.00000 31 5PZ -0.13931 0.00000 0.00000 0.15748 0.43283 32 3 Cl 1S 0.03573 0.00000 -0.08350 -0.11210 0.01571 33 2S 0.09366 0.00000 -0.23426 -0.30253 0.06650 34 3PX 0.00000 -0.07032 0.00000 0.00000 0.00000 35 3PY -0.02642 0.00000 -0.04512 0.08900 -0.09201 36 3PZ -0.07218 0.00000 -0.01718 -0.01780 -0.04470 37 4PX 0.00000 -0.11316 0.00000 0.00000 0.00000 38 4PY -0.01441 0.00000 -0.14185 0.23343 -0.19519 39 4PZ -0.11656 0.00000 0.00081 -0.04869 -0.10635 40 4 Cl 1S 0.03573 0.00000 0.08350 -0.11210 0.01571 41 2S 0.09366 0.00000 0.23426 -0.30253 0.06650 42 3PX 0.00000 -0.07032 0.00000 0.00000 0.00000 43 3PY 0.02642 0.00000 -0.04512 -0.08900 0.09201 44 3PZ -0.07218 0.00000 0.01718 -0.01780 -0.04470 45 4PX 0.00000 -0.11316 0.00000 0.00000 0.00000 46 4PY 0.01441 0.00000 -0.14185 -0.23343 0.19519 47 4PZ -0.11656 0.00000 -0.00081 -0.04869 -0.10635 48 5 Cl 1S 0.03573 0.08350 0.00000 -0.11210 0.01571 49 2S 0.09366 0.23426 0.00000 -0.30253 0.06650 50 3PX 0.02642 -0.04512 0.00000 -0.08900 0.09201 51 3PY 0.00000 0.00000 -0.07032 0.00000 0.00000 52 3PZ -0.07218 0.01718 0.00000 -0.01780 -0.04470 53 4PX 0.01441 -0.14185 0.00000 -0.23343 0.19519 54 4PY 0.00000 0.00000 -0.11316 0.00000 0.00000 55 4PZ -0.11656 -0.00081 0.00000 -0.04869 -0.10635 56 6 Cl 1S 0.03573 -0.08350 0.00000 -0.11210 0.01571 57 2S 0.09366 -0.23426 0.00000 -0.30253 0.06650 58 3PX -0.02642 -0.04512 0.00000 0.08900 -0.09201 59 3PY 0.00000 0.00000 -0.07032 0.00000 0.00000 60 3PZ -0.07218 -0.01718 0.00000 -0.01780 -0.04470 61 4PX -0.01441 -0.14185 0.00000 0.23343 -0.19519 62 4PY 0.00000 0.00000 -0.11316 0.00000 0.00000 63 4PZ -0.11656 0.00081 0.00000 -0.04869 -0.10635 36 37 38 39 40 (E)--V (E)--V (A1)--V (B1)--V (E)--V EIGENVALUES -- 0.36515 0.36515 0.54628 0.55170 0.59207 1 1 Ru 1S 0.00000 0.00000 0.23572 0.00000 0.00000 2 2S 0.00000 0.00000 0.61118 0.00000 0.00000 3 3S 0.00000 0.00000 -0.39012 0.00000 0.00000 4 4PX -0.16172 0.00000 0.00000 0.00000 0.02351 5 4PY 0.00000 -0.16172 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.08716 0.00000 0.00000 7 5PX 2.44678 0.00000 0.00000 0.00000 -0.78588 8 5PY 0.00000 2.44678 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.31031 0.00000 0.00000 10 6PX -0.62131 0.00000 0.00000 0.00000 0.11298 11 6PY 0.00000 -0.62131 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.10699 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.54686 0.00000 0.00000 14 7D+1 -0.03383 0.00000 0.00000 0.00000 -0.57777 15 7D-1 0.00000 -0.03383 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 -0.65236 0.00000 18 8D 0 0.00000 0.00000 -0.71776 0.00000 0.00000 19 8D+1 0.05843 0.00000 0.00000 0.00000 1.34557 20 8D-1 0.00000 0.05843 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 1.23018 0.00000 23 2 N 1S 0.00000 0.00000 0.02694 0.00000 0.00000 24 2S 0.00000 0.00000 -0.25216 0.00000 0.00000 25 3S 0.00000 0.00000 0.66232 0.00000 0.00000 26 4PX -0.29917 0.00000 0.00000 0.00000 -0.33413 27 4PY 0.00000 -0.29917 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.78694 0.00000 0.00000 29 5PX -0.34598 0.00000 0.00000 0.00000 -0.04141 30 5PY 0.00000 -0.34598 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.77084 0.00000 0.00000 32 3 Cl 1S 0.00000 -0.15473 -0.03846 0.00000 0.00000 33 2S 0.00000 -0.62200 -0.09080 0.00000 0.00000 34 3PX -0.07533 0.00000 0.00000 -0.14562 0.06503 35 3PY 0.00000 0.11351 0.09128 0.00000 0.00000 36 3PZ 0.00000 -0.06669 -0.10950 0.00000 0.00000 37 4PX -0.20504 0.00000 0.00000 -0.15491 0.09133 38 4PY 0.00000 0.56169 0.11081 0.00000 0.00000 39 4PZ 0.00000 -0.19638 -0.02186 0.00000 0.00000 40 4 Cl 1S 0.00000 0.15473 -0.03846 0.00000 0.00000 41 2S 0.00000 0.62200 -0.09080 0.00000 0.00000 42 3PX -0.07533 0.00000 0.00000 0.14562 0.06503 43 3PY 0.00000 0.11351 -0.09128 0.00000 0.00000 44 3PZ 0.00000 0.06669 -0.10950 0.00000 0.00000 45 4PX -0.20504 0.00000 0.00000 0.15491 0.09133 46 4PY 0.00000 0.56169 -0.11081 0.00000 0.00000 47 4PZ 0.00000 0.19638 -0.02186 0.00000 0.00000 48 5 Cl 1S 0.15473 0.00000 -0.03846 0.00000 -0.09435 49 2S 0.62200 0.00000 -0.09080 0.00000 -0.38832 50 3PX 0.11351 0.00000 -0.09128 0.00000 -0.02273 51 3PY 0.00000 -0.07533 0.00000 0.14562 0.00000 52 3PZ 0.06669 0.00000 -0.10950 0.00000 0.22616 53 4PX 0.56169 0.00000 -0.11081 0.00000 -0.42449 54 4PY 0.00000 -0.20504 0.00000 0.15491 0.00000 55 4PZ 0.19638 0.00000 -0.02186 0.00000 -0.03854 56 6 Cl 1S -0.15473 0.00000 -0.03846 0.00000 0.09435 57 2S -0.62200 0.00000 -0.09080 0.00000 0.38832 58 3PX 0.11351 0.00000 0.09128 0.00000 -0.02273 59 3PY 0.00000 -0.07533 0.00000 -0.14562 0.00000 60 3PZ -0.06669 0.00000 -0.10950 0.00000 -0.22616 61 4PX 0.56169 0.00000 0.11081 0.00000 -0.42449 62 4PY 0.00000 -0.20504 0.00000 -0.15491 0.00000 63 4PZ -0.19638 0.00000 -0.02186 0.00000 0.03854 41 42 43 44 45 (E)--V (A1)--V (B2)--V (E)--V (E)--V EIGENVALUES -- 0.59207 0.65106 0.65669 0.67431 0.67431 1 1 Ru 1S 0.00000 0.03478 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02194 0.00000 0.00000 0.00000 3 3S 0.00000 -0.63527 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.06342 0.00000 5 4PY 0.02351 0.00000 0.00000 0.00000 -0.06342 6 4PZ 0.00000 0.09010 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -1.05376 0.00000 8 5PY -0.78588 0.00000 0.00000 0.00000 -1.05376 9 5PZ 0.00000 1.71691 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.01613 0.00000 11 6PY 0.11298 0.00000 0.00000 0.00000 -0.01613 12 6PZ 0.00000 -0.27354 0.00000 0.00000 0.00000 13 7D 0 0.00000 -0.37630 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.23629 0.00000 15 7D-1 -0.57777 0.00000 0.00000 0.00000 0.23629 16 7D+2 0.00000 0.00000 -0.59870 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 2.03766 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -1.00131 0.00000 20 8D-1 1.34557 0.00000 0.00000 0.00000 -1.00131 21 8D+2 0.00000 0.00000 2.10790 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.02293 0.00000 0.00000 0.00000 24 2S 0.00000 -0.15734 0.00000 0.00000 0.00000 25 3S 0.00000 -1.64234 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.76867 0.00000 27 4PY -0.33413 0.00000 0.00000 0.00000 -0.76867 28 4PZ 0.00000 0.33206 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 1.86735 0.00000 30 5PY -0.04141 0.00000 0.00000 0.00000 1.86735 31 5PZ 0.00000 -0.31036 0.00000 0.00000 0.00000 32 3 Cl 1S 0.09435 0.11081 0.13802 0.00000 0.04407 33 2S 0.38832 0.48209 0.54552 0.00000 0.17532 34 3PX 0.00000 0.00000 0.00000 0.14760 0.00000 35 3PY -0.02273 0.23573 0.21781 0.00000 0.01414 36 3PZ -0.22616 -0.12315 0.03256 0.00000 -0.06943 37 4PX 0.00000 0.00000 0.00000 -0.05937 0.00000 38 4PY -0.42449 -0.64560 -0.79708 0.00000 -0.02123 39 4PZ 0.03854 0.21571 0.22826 0.00000 0.23809 40 4 Cl 1S -0.09435 0.11081 0.13802 0.00000 -0.04407 41 2S -0.38832 0.48209 0.54552 0.00000 -0.17532 42 3PX 0.00000 0.00000 0.00000 0.14760 0.00000 43 3PY -0.02273 -0.23573 -0.21781 0.00000 0.01414 44 3PZ 0.22616 -0.12315 0.03256 0.00000 0.06943 45 4PX 0.00000 0.00000 0.00000 -0.05937 0.00000 46 4PY -0.42449 0.64560 0.79708 0.00000 -0.02123 47 4PZ -0.03854 0.21571 0.22826 0.00000 -0.23809 48 5 Cl 1S 0.00000 0.11081 -0.13802 -0.04407 0.00000 49 2S 0.00000 0.48209 -0.54552 -0.17532 0.00000 50 3PX 0.00000 -0.23573 0.21781 0.01414 0.00000 51 3PY 0.06503 0.00000 0.00000 0.00000 0.14760 52 3PZ 0.00000 -0.12315 -0.03256 0.06943 0.00000 53 4PX 0.00000 0.64560 -0.79708 -0.02123 0.00000 54 4PY 0.09133 0.00000 0.00000 0.00000 -0.05937 55 4PZ 0.00000 0.21571 -0.22826 -0.23809 0.00000 56 6 Cl 1S 0.00000 0.11081 -0.13802 0.04407 0.00000 57 2S 0.00000 0.48209 -0.54552 0.17532 0.00000 58 3PX 0.00000 0.23573 -0.21781 0.01414 0.00000 59 3PY 0.06503 0.00000 0.00000 0.00000 0.14760 60 3PZ 0.00000 -0.12315 -0.03256 -0.06943 0.00000 61 4PX 0.00000 -0.64560 0.79708 -0.02123 0.00000 62 4PY 0.09133 0.00000 0.00000 0.00000 -0.05937 63 4PZ 0.00000 0.21571 -0.22826 0.23809 0.00000 46 47 48 49 50 (B1)--V (A1)--V (E)--V (E)--V (B2)--V EIGENVALUES -- 0.79995 0.83023 0.86168 0.86168 0.87887 1 1 Ru 1S 0.00000 0.07984 0.00000 0.00000 0.00000 2 2S 0.00000 0.05405 0.00000 0.00000 0.00000 3 3S 0.00000 -0.49646 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.05330 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.05330 0.00000 6 4PZ 0.00000 0.01494 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 1.21931 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 1.21931 0.00000 9 5PZ 0.00000 -0.01853 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 -0.18491 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 -0.18491 0.00000 12 6PZ 0.00000 -0.08873 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.16381 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.06440 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.06440 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.03700 17 7D-2 0.16506 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.52709 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.35694 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 -0.35694 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.24597 22 8D-2 -0.62192 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.04369 0.00000 0.00000 0.00000 24 2S 0.00000 -0.50282 0.00000 0.00000 0.00000 25 3S 0.00000 0.90063 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.19020 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.19020 0.00000 28 4PZ 0.00000 -0.31722 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 -0.37774 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 -0.37774 0.00000 31 5PZ 0.00000 0.51349 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00000 0.02278 0.00000 -0.09295 0.02690 33 2S 0.00000 0.00375 0.00000 -0.35605 0.06132 34 3PX -0.57422 0.00000 0.54340 0.00000 0.00000 35 3PY 0.00000 0.47895 0.00000 -0.53372 0.08953 36 3PZ 0.00000 0.17933 0.00000 -0.34272 -0.59859 37 4PX 0.64881 0.00000 -0.65238 0.00000 0.00000 38 4PY 0.00000 -0.44927 0.00000 0.85925 -0.17186 39 4PZ 0.00000 -0.20250 0.00000 0.30044 0.63728 40 4 Cl 1S 0.00000 0.02278 0.00000 0.09295 0.02690 41 2S 0.00000 0.00375 0.00000 0.35605 0.06132 42 3PX 0.57422 0.00000 0.54340 0.00000 0.00000 43 3PY 0.00000 -0.47895 0.00000 -0.53372 -0.08953 44 3PZ 0.00000 0.17933 0.00000 0.34272 -0.59859 45 4PX -0.64881 0.00000 -0.65238 0.00000 0.00000 46 4PY 0.00000 0.44927 0.00000 0.85925 0.17186 47 4PZ 0.00000 -0.20250 0.00000 -0.30044 0.63728 48 5 Cl 1S 0.00000 0.02278 0.09295 0.00000 -0.02690 49 2S 0.00000 0.00375 0.35605 0.00000 -0.06132 50 3PX 0.00000 -0.47895 -0.53372 0.00000 0.08953 51 3PY 0.57422 0.00000 0.00000 0.54340 0.00000 52 3PZ 0.00000 0.17933 0.34272 0.00000 0.59859 53 4PX 0.00000 0.44927 0.85925 0.00000 -0.17186 54 4PY -0.64881 0.00000 0.00000 -0.65238 0.00000 55 4PZ 0.00000 -0.20250 -0.30044 0.00000 -0.63728 56 6 Cl 1S 0.00000 0.02278 -0.09295 0.00000 -0.02690 57 2S 0.00000 0.00375 -0.35605 0.00000 -0.06132 58 3PX 0.00000 0.47895 -0.53372 0.00000 -0.08953 59 3PY -0.57422 0.00000 0.00000 0.54340 0.00000 60 3PZ 0.00000 0.17933 -0.34272 0.00000 0.59859 61 4PX 0.00000 -0.44927 0.85925 0.00000 0.17186 62 4PY 0.64881 0.00000 0.00000 -0.65238 0.00000 63 4PZ 0.00000 -0.20250 0.30044 0.00000 -0.63728 51 52 53 54 55 (E)--V (E)--V (A1)--V (B2)--V (A2)--V EIGENVALUES -- 0.91079 0.91079 0.96242 0.99007 0.99159 1 1 Ru 1S 0.00000 0.00000 0.04332 0.00000 0.00000 2 2S 0.00000 0.00000 0.14502 0.00000 0.00000 3 3S 0.00000 0.00000 0.05455 0.00000 0.00000 4 4PX 0.04446 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.04446 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.06421 0.00000 0.00000 7 5PX 0.69860 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.69860 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.71197 0.00000 0.00000 10 6PX -0.08417 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.08417 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.26729 0.00000 0.00000 13 7D 0 0.00000 0.00000 -0.07889 0.00000 0.00000 14 7D+1 -0.15809 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.15809 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 -0.40519 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.46370 0.00000 0.00000 19 8D+1 0.48942 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 -0.48942 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.76451 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.01554 0.00000 0.00000 24 2S 0.00000 0.00000 -0.08742 0.00000 0.00000 25 3S 0.00000 0.00000 -0.59689 0.00000 0.00000 26 4PX -0.11231 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.11231 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.36011 0.00000 0.00000 29 5PX -0.20995 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.20995 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.57885 0.00000 0.00000 32 3 Cl 1S 0.00000 0.04468 0.01008 -0.00306 0.00000 33 2S 0.00000 0.11746 0.10464 0.20155 0.00000 34 3PX 0.35115 0.00000 0.00000 0.00000 -0.62105 35 3PY 0.00000 0.18845 -0.11552 -0.57797 0.00000 36 3PZ 0.00000 -0.74704 0.55967 -0.07749 0.00000 37 4PX -0.40001 0.00000 0.00000 0.00000 0.69119 38 4PY 0.00000 -0.25255 0.04114 0.44364 0.00000 39 4PZ 0.00000 0.89126 -0.64600 0.16854 0.00000 40 4 Cl 1S 0.00000 -0.04468 0.01008 -0.00306 0.00000 41 2S 0.00000 -0.11746 0.10464 0.20155 0.00000 42 3PX 0.35115 0.00000 0.00000 0.00000 0.62105 43 3PY 0.00000 0.18845 0.11552 0.57797 0.00000 44 3PZ 0.00000 0.74704 0.55967 -0.07749 0.00000 45 4PX -0.40001 0.00000 0.00000 0.00000 -0.69119 46 4PY 0.00000 -0.25255 -0.04114 -0.44364 0.00000 47 4PZ 0.00000 -0.89126 -0.64600 0.16854 0.00000 48 5 Cl 1S 0.04468 0.00000 0.01008 0.00306 0.00000 49 2S 0.11746 0.00000 0.10464 -0.20155 0.00000 50 3PX -0.18845 0.00000 0.11552 -0.57797 0.00000 51 3PY 0.00000 -0.35115 0.00000 0.00000 -0.62105 52 3PZ -0.74704 0.00000 0.55967 0.07749 0.00000 53 4PX 0.25255 0.00000 -0.04114 0.44364 0.00000 54 4PY 0.00000 0.40001 0.00000 0.00000 0.69119 55 4PZ 0.89126 0.00000 -0.64600 -0.16854 0.00000 56 6 Cl 1S -0.04468 0.00000 0.01008 0.00306 0.00000 57 2S -0.11746 0.00000 0.10464 -0.20155 0.00000 58 3PX -0.18845 0.00000 -0.11552 0.57797 0.00000 59 3PY 0.00000 -0.35115 0.00000 0.00000 0.62105 60 3PZ 0.74704 0.00000 0.55967 0.07749 0.00000 61 4PX 0.25255 0.00000 0.04114 -0.44364 0.00000 62 4PY 0.00000 0.40001 0.00000 0.00000 -0.69119 63 4PZ -0.89126 0.00000 -0.64600 -0.16854 0.00000 56 57 58 59 60 (E)--V (E)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 0.99456 0.99456 1.12851 4.63847 7.06598 1 1 Ru 1S 0.00000 0.00000 0.37591 -3.59471 0.00000 2 2S 0.00000 0.00000 0.52889 -3.35180 0.00000 3 3S 0.00000 0.00000 -0.96695 0.75583 0.00000 4 4PX 0.09959 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.09959 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.19151 -0.49319 0.00000 7 5PX 0.32266 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.32266 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -1.00461 -2.32047 0.00000 10 6PX -0.49099 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.49099 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.00046 0.60384 0.00000 13 7D 0 0.00000 0.00000 -0.07617 0.01726 0.00000 14 7D+1 -0.04755 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 -0.04755 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.08857 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 -0.17170 -1.02908 0.00000 19 8D+1 -0.12985 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 -0.12985 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 1.24608 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.09076 -0.01106 0.00000 24 2S 0.00000 0.00000 -1.64908 -1.11129 0.00000 25 3S 0.00000 0.00000 2.54184 3.75531 0.00000 26 4PX -0.14605 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.14605 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.12178 0.08462 0.00000 29 5PX 0.31763 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.31763 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.01626 -1.54191 0.00000 32 3 Cl 1S 0.00000 -0.04052 0.02135 -0.19065 -1.04562 33 2S 0.00000 0.00455 0.02336 -0.00629 1.53550 34 3PX -0.54726 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.69321 -0.24628 0.09151 0.14615 36 3PZ 0.00000 0.08533 -0.06935 -0.05887 -0.04110 37 4PX 0.61435 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.88077 0.35571 -0.10054 -0.58999 39 4PZ 0.00000 -0.10279 0.15100 0.16489 0.19949 40 4 Cl 1S 0.00000 0.04052 0.02135 -0.19065 -1.04562 41 2S 0.00000 -0.00455 0.02336 -0.00629 1.53550 42 3PX -0.54726 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 -0.69321 0.24628 -0.09151 -0.14615 44 3PZ 0.00000 -0.08533 -0.06935 -0.05887 -0.04110 45 4PX 0.61435 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.88077 -0.35571 0.10054 0.58999 47 4PZ 0.00000 0.10279 0.15100 0.16489 0.19949 48 5 Cl 1S 0.04052 0.00000 0.02135 -0.19065 1.04562 49 2S -0.00455 0.00000 0.02336 -0.00629 -1.53550 50 3PX -0.69321 0.00000 0.24628 -0.09151 0.14615 51 3PY 0.00000 -0.54726 0.00000 0.00000 0.00000 52 3PZ -0.08533 0.00000 -0.06935 -0.05887 0.04110 53 4PX 0.88077 0.00000 -0.35571 0.10054 -0.58999 54 4PY 0.00000 0.61435 0.00000 0.00000 0.00000 55 4PZ 0.10279 0.00000 0.15100 0.16489 -0.19949 56 6 Cl 1S -0.04052 0.00000 0.02135 -0.19065 1.04562 57 2S 0.00455 0.00000 0.02336 -0.00629 -1.53550 58 3PX -0.69321 0.00000 -0.24628 0.09151 -0.14615 59 3PY 0.00000 -0.54726 0.00000 0.00000 0.00000 60 3PZ 0.08533 0.00000 -0.06935 -0.05887 0.04110 61 4PX 0.88077 0.00000 0.35571 -0.10054 0.58999 62 4PY 0.00000 0.61435 0.00000 0.00000 0.00000 63 4PZ -0.10279 0.00000 0.15100 0.16489 -0.19949 61 62 63 (A1)--V (E)--V (E)--V EIGENVALUES -- 8.97111 9.23726 9.23726 1 1 Ru 1S -1.00465 0.00000 0.00000 2 2S -0.64533 0.00000 0.00000 3 3S 2.23765 0.00000 0.00000 4 4PX 0.00000 0.07595 0.00000 5 4PY 0.00000 0.00000 -0.07595 6 4PZ -0.18229 0.00000 0.00000 7 5PX 0.00000 2.55730 0.00000 8 5PY 0.00000 0.00000 -2.55730 9 5PZ -1.70904 0.00000 0.00000 10 6PX 0.00000 0.14249 0.00000 11 6PY 0.00000 0.00000 -0.14249 12 6PZ 0.16901 0.00000 0.00000 13 7D 0 0.12994 0.00000 0.00000 14 7D+1 0.00000 0.03400 0.00000 15 7D-1 0.00000 0.00000 -0.03400 16 7D+2 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 18 8D 0 -1.41175 0.00000 0.00000 19 8D+1 0.00000 -0.32218 0.00000 20 8D-1 0.00000 0.00000 0.32218 21 8D+2 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 23 2 N 1S -0.00338 0.00000 0.00000 24 2S -0.09172 0.00000 0.00000 25 3S 1.39027 0.00000 0.00000 26 4PX 0.00000 0.10419 0.00000 27 4PY 0.00000 0.00000 -0.10419 28 4PZ 0.01029 0.00000 0.00000 29 5PX 0.00000 -0.61770 0.00000 30 5PY 0.00000 0.00000 0.61770 31 5PZ -0.45130 0.00000 0.00000 32 3 Cl 1S 1.11624 0.00000 -1.64250 33 2S -1.98776 0.00000 2.82840 34 3PX 0.00000 0.05921 0.00000 35 3PY -0.08874 0.00000 0.24126 36 3PZ -0.00051 0.00000 -0.07319 37 4PX 0.00000 -0.31603 0.00000 38 4PY 0.55264 0.00000 -0.95172 39 4PZ -0.06459 0.00000 0.26369 40 4 Cl 1S 1.11624 0.00000 1.64250 41 2S -1.98776 0.00000 -2.82840 42 3PX 0.00000 0.05921 0.00000 43 3PY 0.08874 0.00000 0.24126 44 3PZ -0.00051 0.00000 0.07319 45 4PX 0.00000 -0.31603 0.00000 46 4PY -0.55264 0.00000 -0.95172 47 4PZ -0.06459 0.00000 -0.26369 48 5 Cl 1S 1.11624 -1.64250 0.00000 49 2S -1.98776 2.82840 0.00000 50 3PX 0.08874 -0.24126 0.00000 51 3PY 0.00000 0.00000 -0.05921 52 3PZ -0.00051 -0.07319 0.00000 53 4PX -0.55264 0.95172 0.00000 54 4PY 0.00000 0.00000 0.31603 55 4PZ -0.06459 0.26369 0.00000 56 6 Cl 1S 1.11624 1.64250 0.00000 57 2S -1.98776 -2.82840 0.00000 58 3PX -0.08874 -0.24126 0.00000 59 3PY 0.00000 0.00000 -0.05921 60 3PZ -0.00051 0.07319 0.00000 61 4PX 0.55264 0.95172 0.00000 62 4PY 0.00000 0.00000 0.31603 63 4PZ -0.06459 -0.26369 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 Ru 1S 1.97275 2 2S -0.04050 0.16924 3 3S 0.00983 0.01522 0.01601 4 4PX 0.00000 0.00000 0.00000 2.05563 5 4PY 0.00000 0.00000 0.00000 0.00000 2.05563 6 4PZ 0.03440 -0.04481 0.02959 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.08446 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.08446 9 5PZ 0.00878 -0.07253 -0.00943 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.02293 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.02293 12 6PZ -0.00417 0.02020 0.00194 0.00000 0.00000 13 7D 0 -0.02913 0.03841 -0.09242 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 -0.01355 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01355 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00246 -0.04282 -0.01498 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -0.00535 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00535 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.02128 -0.03031 0.00865 0.00000 0.00000 24 2S -0.04075 0.06378 -0.01822 0.00000 0.00000 25 3S -0.05124 0.09812 0.00842 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.09058 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.09058 28 4PZ 0.02685 -0.17156 0.06414 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.03697 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.03697 31 5PZ 0.01912 -0.07434 0.01217 0.00000 0.00000 32 3 Cl 1S -0.00508 0.01269 0.00385 0.00000 -0.03338 33 2S -0.00032 -0.01202 -0.00282 0.00000 -0.00715 34 3PX 0.00000 0.00000 0.00000 -0.01615 0.00000 35 3PY -0.00341 -0.10593 -0.02731 0.00000 0.08466 36 3PZ -0.00287 0.03747 -0.00541 0.00000 -0.02122 37 4PX 0.00000 0.00000 0.00000 -0.00760 0.00000 38 4PY -0.00971 -0.09491 -0.02700 0.00000 0.09112 39 4PZ -0.00156 0.03869 -0.00659 0.00000 -0.02076 40 4 Cl 1S -0.00508 0.01269 0.00385 0.00000 0.03338 41 2S -0.00032 -0.01202 -0.00282 0.00000 0.00715 42 3PX 0.00000 0.00000 0.00000 -0.01615 0.00000 43 3PY 0.00341 0.10593 0.02731 0.00000 0.08466 44 3PZ -0.00287 0.03747 -0.00541 0.00000 0.02122 45 4PX 0.00000 0.00000 0.00000 -0.00760 0.00000 46 4PY 0.00971 0.09491 0.02700 0.00000 0.09112 47 4PZ -0.00156 0.03869 -0.00659 0.00000 0.02076 48 5 Cl 1S -0.00508 0.01269 0.00385 0.03338 0.00000 49 2S -0.00032 -0.01202 -0.00282 0.00715 0.00000 50 3PX 0.00341 0.10593 0.02731 0.08466 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.01615 52 3PZ -0.00287 0.03747 -0.00541 0.02122 0.00000 53 4PX 0.00971 0.09491 0.02700 0.09112 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 -0.00760 55 4PZ -0.00156 0.03869 -0.00659 0.02076 0.00000 56 6 Cl 1S -0.00508 0.01269 0.00385 -0.03338 0.00000 57 2S -0.00032 -0.01202 -0.00282 -0.00715 0.00000 58 3PX -0.00341 -0.10593 -0.02731 0.08466 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.01615 60 3PZ -0.00287 0.03747 -0.00541 -0.02122 0.00000 61 4PX -0.00971 -0.09491 -0.02700 0.09112 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 -0.00760 63 4PZ -0.00156 0.03869 -0.00659 -0.02076 0.00000 6 7 8 9 10 6 4PZ 2.08492 7 5PX 0.00000 0.09740 8 5PY 0.00000 0.00000 0.09740 9 5PZ -0.00750 0.00000 0.00000 0.06866 10 6PX 0.00000 -0.02132 0.00000 0.00000 0.01785 11 6PY 0.00000 0.00000 -0.02132 0.00000 0.00000 12 6PZ -0.01146 0.00000 0.00000 0.00359 0.00000 13 7D 0 -0.14850 0.00000 0.00000 -0.07349 0.00000 14 7D+1 0.00000 0.02422 0.00000 0.00000 0.01665 15 7D-1 0.00000 0.00000 0.02422 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00982 0.00000 0.00000 0.00253 0.00000 19 8D+1 0.00000 0.00053 0.00000 0.00000 0.00699 20 8D-1 0.00000 0.00000 0.00053 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.05065 0.00000 0.00000 -0.00083 0.00000 24 2S -0.12213 0.00000 0.00000 0.01702 0.00000 25 3S -0.16077 0.00000 0.00000 0.00439 0.00000 26 4PX 0.00000 0.12935 0.00000 0.00000 -0.03051 27 4PY 0.00000 0.00000 0.12935 0.00000 0.00000 28 4PZ 0.08909 0.00000 0.00000 0.10134 0.00000 29 5PX 0.00000 0.04641 0.00000 0.00000 -0.01646 30 5PY 0.00000 0.00000 0.04641 0.00000 0.00000 31 5PZ 0.07198 0.00000 0.00000 0.02983 0.00000 32 3 Cl 1S 0.00886 0.00000 0.02287 -0.01048 0.00000 33 2S 0.00275 0.00000 -0.00630 0.00351 0.00000 34 3PX 0.00000 0.05396 0.00000 0.00000 0.04128 35 3PY -0.00817 0.00000 -0.12175 0.06494 0.00000 36 3PZ -0.04116 0.00000 0.03296 0.04116 0.00000 37 4PX 0.00000 0.04847 0.00000 0.00000 0.04629 38 4PY -0.01642 0.00000 -0.12001 0.06235 0.00000 39 4PZ -0.03970 0.00000 0.03096 0.04128 0.00000 40 4 Cl 1S 0.00886 0.00000 -0.02287 -0.01048 0.00000 41 2S 0.00275 0.00000 0.00630 0.00351 0.00000 42 3PX 0.00000 0.05396 0.00000 0.00000 0.04128 43 3PY 0.00817 0.00000 -0.12175 -0.06494 0.00000 44 3PZ -0.04116 0.00000 -0.03296 0.04116 0.00000 45 4PX 0.00000 0.04847 0.00000 0.00000 0.04629 46 4PY 0.01642 0.00000 -0.12001 -0.06235 0.00000 47 4PZ -0.03970 0.00000 -0.03096 0.04128 0.00000 48 5 Cl 1S 0.00886 -0.02287 0.00000 -0.01048 -0.00060 49 2S 0.00275 0.00630 0.00000 0.00351 -0.00319 50 3PX 0.00817 -0.12175 0.00000 -0.06494 0.05465 51 3PY 0.00000 0.00000 0.05396 0.00000 0.00000 52 3PZ -0.04116 -0.03296 0.00000 0.04116 0.00208 53 4PX 0.01642 -0.12001 0.00000 -0.06235 0.05612 54 4PY 0.00000 0.00000 0.04847 0.00000 0.00000 55 4PZ -0.03970 -0.03096 0.00000 0.04128 0.00253 56 6 Cl 1S 0.00886 0.02287 0.00000 -0.01048 0.00060 57 2S 0.00275 -0.00630 0.00000 0.00351 0.00319 58 3PX -0.00817 -0.12175 0.00000 0.06494 0.05465 59 3PY 0.00000 0.00000 0.05396 0.00000 0.00000 60 3PZ -0.04116 0.03296 0.00000 0.04116 -0.00208 61 4PX -0.01642 -0.12001 0.00000 0.06235 0.05612 62 4PY 0.00000 0.00000 0.04847 0.00000 0.00000 63 4PZ -0.03970 0.03096 0.00000 0.04128 -0.00253 11 12 13 14 15 11 6PY 0.01785 12 6PZ 0.00000 0.00699 13 7D 0 0.00000 -0.02165 0.79644 14 7D+1 0.00000 0.00000 0.00000 0.78434 15 7D-1 0.01665 0.00000 0.00000 0.00000 0.78434 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.01140 0.09973 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.21023 0.00000 20 8D-1 0.00699 0.00000 0.00000 0.00000 0.21023 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 -0.00395 -0.03538 0.00000 0.00000 24 2S 0.00000 0.00479 0.09624 0.00000 0.00000 25 3S 0.00000 0.01190 -0.06736 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.55896 0.00000 27 4PY -0.03051 0.00000 0.00000 0.00000 0.55896 28 4PZ 0.00000 -0.01085 -0.65210 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.14284 0.00000 30 5PY -0.01646 0.00000 0.00000 0.00000 0.14284 31 5PZ 0.00000 -0.01116 -0.14243 0.00000 0.00000 32 3 Cl 1S 0.00060 0.00001 0.00555 0.00000 0.00039 33 2S 0.00319 -0.00213 0.02071 0.00000 0.01188 34 3PX 0.00000 0.00000 0.00000 -0.00750 0.00000 35 3PY 0.05465 -0.00775 0.06135 0.00000 0.12071 36 3PZ -0.00208 0.02596 -0.04813 0.00000 -0.00620 37 4PX 0.00000 0.00000 0.00000 -0.00622 0.00000 38 4PY 0.05612 -0.00584 0.06460 0.00000 0.10849 39 4PZ -0.00253 0.02650 -0.04023 0.00000 -0.02929 40 4 Cl 1S -0.00060 0.00001 0.00555 0.00000 -0.00039 41 2S -0.00319 -0.00213 0.02071 0.00000 -0.01188 42 3PX 0.00000 0.00000 0.00000 -0.00750 0.00000 43 3PY 0.05465 0.00775 -0.06135 0.00000 0.12071 44 3PZ 0.00208 0.02596 -0.04813 0.00000 0.00620 45 4PX 0.00000 0.00000 0.00000 -0.00622 0.00000 46 4PY 0.05612 0.00584 -0.06460 0.00000 0.10849 47 4PZ 0.00253 0.02650 -0.04023 0.00000 0.02929 48 5 Cl 1S 0.00000 0.00001 0.00555 -0.00039 0.00000 49 2S 0.00000 -0.00213 0.02071 -0.01188 0.00000 50 3PX 0.00000 0.00775 -0.06135 0.12071 0.00000 51 3PY 0.04128 0.00000 0.00000 0.00000 -0.00750 52 3PZ 0.00000 0.02596 -0.04813 0.00620 0.00000 53 4PX 0.00000 0.00584 -0.06460 0.10849 0.00000 54 4PY 0.04629 0.00000 0.00000 0.00000 -0.00622 55 4PZ 0.00000 0.02650 -0.04023 0.02929 0.00000 56 6 Cl 1S 0.00000 0.00001 0.00555 0.00039 0.00000 57 2S 0.00000 -0.00213 0.02071 0.01188 0.00000 58 3PX 0.00000 -0.00775 0.06135 0.12071 0.00000 59 3PY 0.04128 0.00000 0.00000 0.00000 -0.00750 60 3PZ 0.00000 0.02596 -0.04813 -0.00620 0.00000 61 4PX 0.00000 -0.00584 0.06460 0.10849 0.00000 62 4PY 0.04629 0.00000 0.00000 0.00000 -0.00622 63 4PZ 0.00000 0.02650 -0.04023 -0.02929 0.00000 16 17 18 19 20 16 7D+2 0.66979 17 7D-2 0.00000 1.60564 18 8D 0 0.00000 0.00000 0.02837 19 8D+1 0.00000 0.00000 0.00000 0.06150 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06150 21 8D+2 0.24408 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.42547 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.00881 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01098 0.00000 0.00000 25 3S 0.00000 0.00000 -0.04082 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.12941 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.12941 28 4PZ 0.00000 0.00000 -0.03579 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.02876 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.02876 31 5PZ 0.00000 0.00000 0.00464 0.00000 0.00000 32 3 Cl 1S 0.00790 0.00000 -0.00862 0.00000 -0.00440 33 2S 0.06283 0.00000 0.00139 0.00000 0.00175 34 3PX 0.00000 -0.05896 0.00000 -0.00556 0.00000 35 3PY 0.20130 0.00000 0.03174 0.00000 0.04656 36 3PZ -0.06172 0.00000 -0.03131 0.00000 0.03134 37 4PX 0.00000 -0.11401 0.00000 -0.00500 0.00000 38 4PY 0.16754 0.00000 0.02829 0.00000 0.04267 39 4PZ -0.04310 0.00000 -0.03092 0.00000 0.02849 40 4 Cl 1S 0.00790 0.00000 -0.00862 0.00000 0.00440 41 2S 0.06283 0.00000 0.00139 0.00000 -0.00175 42 3PX 0.00000 0.05896 0.00000 -0.00556 0.00000 43 3PY -0.20130 0.00000 -0.03174 0.00000 0.04656 44 3PZ -0.06172 0.00000 -0.03131 0.00000 -0.03134 45 4PX 0.00000 0.11401 0.00000 -0.00500 0.00000 46 4PY -0.16754 0.00000 -0.02829 0.00000 0.04267 47 4PZ -0.04310 0.00000 -0.03092 0.00000 -0.02849 48 5 Cl 1S -0.00790 0.00000 -0.00862 0.00440 0.00000 49 2S -0.06283 0.00000 0.00139 -0.00175 0.00000 50 3PX 0.20130 0.00000 -0.03174 0.04656 0.00000 51 3PY 0.00000 0.05896 0.00000 0.00000 -0.00556 52 3PZ 0.06172 0.00000 -0.03131 -0.03134 0.00000 53 4PX 0.16754 0.00000 -0.02829 0.04267 0.00000 54 4PY 0.00000 0.11401 0.00000 0.00000 -0.00500 55 4PZ 0.04310 0.00000 -0.03092 -0.02849 0.00000 56 6 Cl 1S -0.00790 0.00000 -0.00862 -0.00440 0.00000 57 2S -0.06283 0.00000 0.00139 0.00175 0.00000 58 3PX -0.20130 0.00000 0.03174 0.04656 0.00000 59 3PY 0.00000 -0.05896 0.00000 0.00000 -0.00556 60 3PZ 0.06172 0.00000 -0.03131 0.03134 0.00000 61 4PX -0.16754 0.00000 0.02829 0.04267 0.00000 62 4PY 0.00000 -0.11401 0.00000 0.00000 -0.00500 63 4PZ 0.04310 0.00000 -0.03092 0.02849 0.00000 21 22 23 24 25 21 8D+2 0.09188 22 8D-2 0.00000 0.11610 23 2 N 1S 0.00000 0.00000 2.11410 24 2S 0.00000 0.00000 -0.24975 0.60307 25 3S 0.00000 0.00000 -0.27160 0.56848 0.58491 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.01630 0.02501 0.12619 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.01240 0.03740 0.04933 32 3 Cl 1S -0.01154 0.00000 0.00233 -0.00406 -0.00160 33 2S 0.01325 0.00000 0.00258 -0.00350 -0.01172 34 3PX 0.00000 0.00489 0.00000 0.00000 0.00000 35 3PY 0.06786 0.00000 -0.00177 0.01393 -0.03451 36 3PZ -0.03732 0.00000 0.00343 -0.01083 -0.00477 37 4PX 0.00000 -0.00785 0.00000 0.00000 0.00000 38 4PY 0.05400 0.00000 -0.00655 0.02314 -0.02386 39 4PZ -0.03148 0.00000 0.00576 -0.01674 -0.01233 40 4 Cl 1S -0.01154 0.00000 0.00233 -0.00406 -0.00160 41 2S 0.01325 0.00000 0.00258 -0.00350 -0.01172 42 3PX 0.00000 -0.00489 0.00000 0.00000 0.00000 43 3PY -0.06786 0.00000 0.00177 -0.01393 0.03451 44 3PZ -0.03732 0.00000 0.00343 -0.01083 -0.00477 45 4PX 0.00000 0.00785 0.00000 0.00000 0.00000 46 4PY -0.05400 0.00000 0.00655 -0.02314 0.02386 47 4PZ -0.03148 0.00000 0.00576 -0.01674 -0.01233 48 5 Cl 1S 0.01154 0.00000 0.00233 -0.00406 -0.00160 49 2S -0.01325 0.00000 0.00258 -0.00350 -0.01172 50 3PX 0.06786 0.00000 0.00177 -0.01393 0.03451 51 3PY 0.00000 -0.00489 0.00000 0.00000 0.00000 52 3PZ 0.03732 0.00000 0.00343 -0.01083 -0.00477 53 4PX 0.05400 0.00000 0.00655 -0.02314 0.02386 54 4PY 0.00000 0.00785 0.00000 0.00000 0.00000 55 4PZ 0.03148 0.00000 0.00576 -0.01674 -0.01233 56 6 Cl 1S 0.01154 0.00000 0.00233 -0.00406 -0.00160 57 2S -0.01325 0.00000 0.00258 -0.00350 -0.01172 58 3PX -0.06786 0.00000 -0.00177 0.01393 -0.03451 59 3PY 0.00000 0.00489 0.00000 0.00000 0.00000 60 3PZ 0.03732 0.00000 0.00343 -0.01083 -0.00477 61 4PX -0.05400 0.00000 -0.00655 0.02314 -0.02386 62 4PY 0.00000 -0.00785 0.00000 0.00000 0.00000 63 4PZ 0.03148 0.00000 0.00576 -0.01674 -0.01233 26 27 28 29 30 26 4PX 0.58408 27 4PY 0.00000 0.58408 28 4PZ 0.00000 0.00000 0.72740 29 5PX 0.18042 0.00000 0.00000 0.06044 30 5PY 0.00000 0.18042 0.00000 0.00000 0.06044 31 5PZ 0.00000 0.00000 0.21270 0.00000 0.00000 32 3 Cl 1S 0.00000 -0.00025 -0.00056 0.00000 -0.00345 33 2S 0.00000 -0.01662 0.00237 0.00000 -0.00905 34 3PX 0.00281 0.00000 0.00000 -0.01158 0.00000 35 3PY 0.00000 -0.10494 0.03234 0.00000 -0.05798 36 3PZ 0.00000 -0.06254 -0.05628 0.00000 -0.03612 37 4PX -0.00590 0.00000 0.00000 -0.01580 0.00000 38 4PY 0.00000 -0.11295 0.02084 0.00000 -0.06042 39 4PZ 0.00000 -0.08866 -0.06752 0.00000 -0.04497 40 4 Cl 1S 0.00000 0.00025 -0.00056 0.00000 0.00345 41 2S 0.00000 0.01662 0.00237 0.00000 0.00905 42 3PX 0.00281 0.00000 0.00000 -0.01158 0.00000 43 3PY 0.00000 -0.10494 -0.03234 0.00000 -0.05798 44 3PZ 0.00000 0.06254 -0.05628 0.00000 0.03612 45 4PX -0.00590 0.00000 0.00000 -0.01580 0.00000 46 4PY 0.00000 -0.11295 -0.02084 0.00000 -0.06042 47 4PZ 0.00000 0.08866 -0.06752 0.00000 0.04497 48 5 Cl 1S 0.00025 0.00000 -0.00056 0.00345 0.00000 49 2S 0.01662 0.00000 0.00237 0.00905 0.00000 50 3PX -0.10494 0.00000 -0.03234 -0.05798 0.00000 51 3PY 0.00000 0.00281 0.00000 0.00000 -0.01158 52 3PZ 0.06254 0.00000 -0.05628 0.03612 0.00000 53 4PX -0.11295 0.00000 -0.02084 -0.06042 0.00000 54 4PY 0.00000 -0.00590 0.00000 0.00000 -0.01580 55 4PZ 0.08866 0.00000 -0.06752 0.04497 0.00000 56 6 Cl 1S -0.00025 0.00000 -0.00056 -0.00345 0.00000 57 2S -0.01662 0.00000 0.00237 -0.00905 0.00000 58 3PX -0.10494 0.00000 0.03234 -0.05798 0.00000 59 3PY 0.00000 0.00281 0.00000 0.00000 -0.01158 60 3PZ -0.06254 0.00000 -0.05628 -0.03612 0.00000 61 4PX -0.11295 0.00000 0.02084 -0.06042 0.00000 62 4PY 0.00000 -0.00590 0.00000 0.00000 -0.01580 63 4PZ -0.08866 0.00000 -0.06752 -0.04497 0.00000 31 32 33 34 35 31 5PZ 0.07543 32 3 Cl 1S 0.00422 0.72551 33 2S 0.00756 0.50677 0.36873 34 3PX 0.00000 0.00000 0.00000 0.55915 35 3PY 0.02699 0.02885 0.08182 0.00000 0.40753 36 3PZ -0.04391 -0.00796 -0.01966 0.00000 0.03322 37 4PX 0.00000 0.00000 0.00000 0.59536 0.00000 38 4PY 0.02200 0.05160 0.09243 0.00000 0.39604 39 4PZ -0.04780 -0.01344 -0.02157 0.00000 0.04357 40 4 Cl 1S 0.00422 -0.00052 0.00002 0.00000 0.01320 41 2S 0.00756 0.00002 0.00262 0.00000 0.01612 42 3PX 0.00000 0.00000 0.00000 -0.00755 0.00000 43 3PY -0.02699 -0.01320 -0.01612 0.00000 0.05837 44 3PZ -0.04391 -0.00614 -0.00920 0.00000 0.03642 45 4PX 0.00000 0.00000 0.00000 -0.01429 0.00000 46 4PY -0.02200 -0.01901 -0.01708 0.00000 0.06866 47 4PZ -0.04780 -0.00976 -0.01070 0.00000 0.04529 48 5 Cl 1S 0.00422 -0.00634 -0.00561 0.01815 0.00722 49 2S 0.00756 -0.00561 -0.00621 0.03830 0.00730 50 3PX -0.02699 -0.00722 -0.00730 0.02011 -0.02403 51 3PY 0.00000 -0.01815 -0.03830 0.02864 0.02011 52 3PZ -0.04391 0.00275 0.01012 -0.00103 -0.01437 53 4PX -0.02200 -0.00973 -0.01114 0.03057 -0.02702 54 4PY 0.00000 -0.02544 -0.04306 0.02347 0.03341 55 4PZ -0.04780 0.00456 0.01024 0.00461 -0.02265 56 6 Cl 1S 0.00422 -0.00634 -0.00561 -0.01815 0.00722 57 2S 0.00756 -0.00561 -0.00621 -0.03830 0.00730 58 3PX 0.02699 0.00722 0.00730 0.02011 0.02403 59 3PY 0.00000 -0.01815 -0.03830 -0.02864 0.02011 60 3PZ -0.04391 0.00275 0.01012 0.00103 -0.01437 61 4PX 0.02200 0.00973 0.01114 0.03057 0.02702 62 4PY 0.00000 -0.02544 -0.04306 -0.02347 0.03341 63 4PZ -0.04780 0.00456 0.01024 -0.00461 -0.02265 36 37 38 39 40 36 3PZ 0.52141 37 4PX 0.00000 0.63655 38 4PY 0.04794 0.00000 0.38920 39 4PZ 0.55742 0.00000 0.05786 0.59814 40 4 Cl 1S -0.00614 0.00000 0.01901 -0.00976 0.72551 41 2S -0.00920 0.00000 0.01708 -0.01070 0.50677 42 3PX 0.00000 -0.01429 0.00000 0.00000 0.00000 43 3PY -0.03642 0.00000 0.06866 -0.04529 -0.02885 44 3PZ -0.02121 0.00000 0.05684 -0.03338 -0.00796 45 4PX 0.00000 -0.02271 0.00000 0.00000 0.00000 46 4PY -0.05684 0.00000 0.07603 -0.06560 -0.05160 47 4PZ -0.03338 0.00000 0.06560 -0.04688 -0.01344 48 5 Cl 1S 0.00275 0.02544 0.00973 0.00456 -0.00634 49 2S 0.01012 0.04306 0.01114 0.01024 -0.00561 50 3PX 0.01437 0.03341 -0.02702 0.02265 -0.00722 51 3PY 0.00103 0.02347 0.03057 -0.00461 0.01815 52 3PZ -0.01654 0.00308 -0.02076 -0.02162 0.00275 53 4PX 0.02076 0.04431 -0.02868 0.02864 -0.00973 54 4PY -0.00308 0.01581 0.04431 -0.00913 0.02544 55 4PZ -0.02162 0.00913 -0.02864 -0.02778 0.00456 56 6 Cl 1S 0.00275 -0.02544 0.00973 0.00456 -0.00634 57 2S 0.01012 -0.04306 0.01114 0.01024 -0.00561 58 3PX -0.01437 0.03341 0.02702 -0.02265 0.00722 59 3PY 0.00103 -0.02347 0.03057 -0.00461 0.01815 60 3PZ -0.01654 -0.00308 -0.02076 -0.02162 0.00275 61 4PX -0.02076 0.04431 0.02868 -0.02864 0.00973 62 4PY -0.00308 -0.01581 0.04431 -0.00913 0.02544 63 4PZ -0.02162 -0.00913 -0.02864 -0.02778 0.00456 41 42 43 44 45 41 2S 0.36873 42 3PX 0.00000 0.55915 43 3PY -0.08182 0.00000 0.40753 44 3PZ -0.01966 0.00000 -0.03322 0.52141 45 4PX 0.00000 0.59536 0.00000 0.00000 0.63655 46 4PY -0.09243 0.00000 0.39604 -0.04794 0.00000 47 4PZ -0.02157 0.00000 -0.04357 0.55742 0.00000 48 5 Cl 1S -0.00561 0.01815 -0.00722 0.00275 0.02544 49 2S -0.00621 0.03830 -0.00730 0.01012 0.04306 50 3PX -0.00730 0.02011 0.02403 0.01437 0.03341 51 3PY 0.03830 -0.02864 0.02011 -0.00103 -0.02347 52 3PZ 0.01012 -0.00103 0.01437 -0.01654 0.00308 53 4PX -0.01114 0.03057 0.02702 0.02076 0.04431 54 4PY 0.04306 -0.02347 0.03341 0.00308 -0.01581 55 4PZ 0.01024 0.00461 0.02265 -0.02162 0.00913 56 6 Cl 1S -0.00561 -0.01815 -0.00722 0.00275 -0.02544 57 2S -0.00621 -0.03830 -0.00730 0.01012 -0.04306 58 3PX 0.00730 0.02011 -0.02403 -0.01437 0.03341 59 3PY 0.03830 0.02864 0.02011 -0.00103 0.02347 60 3PZ 0.01012 0.00103 0.01437 -0.01654 -0.00308 61 4PX 0.01114 0.03057 -0.02702 -0.02076 0.04431 62 4PY 0.04306 0.02347 0.03341 0.00308 0.01581 63 4PZ 0.01024 -0.00461 0.02265 -0.02162 -0.00913 46 47 48 49 50 46 4PY 0.38920 47 4PZ -0.05786 0.59814 48 5 Cl 1S -0.00973 0.00456 0.72551 49 2S -0.01114 0.01024 0.50677 0.36873 50 3PX 0.02702 0.02265 -0.02885 -0.08182 0.40753 51 3PY 0.03057 0.00461 0.00000 0.00000 0.00000 52 3PZ 0.02076 -0.02162 -0.00796 -0.01966 -0.03322 53 4PX 0.02868 0.02864 -0.05160 -0.09243 0.39604 54 4PY 0.04431 0.00913 0.00000 0.00000 0.00000 55 4PZ 0.02864 -0.02778 -0.01344 -0.02157 -0.04357 56 6 Cl 1S -0.00973 0.00456 -0.00052 0.00002 -0.01320 57 2S -0.01114 0.01024 0.00002 0.00262 -0.01612 58 3PX -0.02702 -0.02265 0.01320 0.01612 0.05837 59 3PY 0.03057 0.00461 0.00000 0.00000 0.00000 60 3PZ 0.02076 -0.02162 -0.00614 -0.00920 -0.03642 61 4PX -0.02868 -0.02864 0.01901 0.01708 0.06866 62 4PY 0.04431 0.00913 0.00000 0.00000 0.00000 63 4PZ 0.02864 -0.02778 -0.00976 -0.01070 -0.04529 51 52 53 54 55 51 3PY 0.55915 52 3PZ 0.00000 0.52141 53 4PX 0.00000 -0.04794 0.38920 54 4PY 0.59536 0.00000 0.00000 0.63655 55 4PZ 0.00000 0.55742 -0.05786 0.00000 0.59814 56 6 Cl 1S 0.00000 -0.00614 -0.01901 0.00000 -0.00976 57 2S 0.00000 -0.00920 -0.01708 0.00000 -0.01070 58 3PX 0.00000 0.03642 0.06866 0.00000 0.04529 59 3PY -0.00755 0.00000 0.00000 -0.01429 0.00000 60 3PZ 0.00000 -0.02121 -0.05684 0.00000 -0.03338 61 4PX 0.00000 0.05684 0.07603 0.00000 0.06560 62 4PY -0.01429 0.00000 0.00000 -0.02271 0.00000 63 4PZ 0.00000 -0.03338 -0.06560 0.00000 -0.04688 56 57 58 59 60 56 6 Cl 1S 0.72551 57 2S 0.50677 0.36873 58 3PX 0.02885 0.08182 0.40753 59 3PY 0.00000 0.00000 0.00000 0.55915 60 3PZ -0.00796 -0.01966 0.03322 0.00000 0.52141 61 4PX 0.05160 0.09243 0.39604 0.00000 0.04794 62 4PY 0.00000 0.00000 0.00000 0.59536 0.00000 63 4PZ -0.01344 -0.02157 0.04357 0.00000 0.55742 61 62 63 61 4PX 0.38920 62 4PY 0.00000 0.63655 63 4PZ 0.05786 0.00000 0.59814 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ru 1S 1.97275 2 2S 0.02488 0.16924 3 3S 0.00323 0.00588 0.01601 4 4PX 0.00000 0.00000 0.00000 2.05563 5 4PY 0.00000 0.00000 0.00000 0.00000 2.05563 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.01790 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.01790 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00184 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00184 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00005 -0.00111 0.00033 0.00000 0.00000 24 2S -0.00179 0.01112 -0.00404 0.00000 0.00000 25 3S -0.00898 0.02246 0.00385 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00347 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00347 28 4PZ -0.00284 0.00811 -0.00405 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00552 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00552 31 5PZ -0.00784 0.00285 -0.00321 0.00000 0.00000 32 3 Cl 1S -0.00002 0.00109 0.00074 0.00000 -0.00036 33 2S -0.00001 -0.00182 -0.00099 0.00000 -0.00040 34 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 35 3PY 0.00001 0.00776 0.00175 0.00000 -0.00110 36 3PZ 0.00000 0.00069 -0.00009 0.00000 -0.00008 37 4PX 0.00000 0.00000 0.00000 -0.00020 0.00000 38 4PY 0.00100 0.01681 0.00638 0.00000 -0.01104 39 4PZ -0.00004 0.00171 -0.00039 0.00000 -0.00076 40 4 Cl 1S -0.00002 0.00109 0.00074 0.00000 -0.00036 41 2S -0.00001 -0.00182 -0.00099 0.00000 -0.00040 42 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 43 3PY 0.00001 0.00776 0.00175 0.00000 -0.00110 44 3PZ 0.00000 0.00069 -0.00009 0.00000 -0.00008 45 4PX 0.00000 0.00000 0.00000 -0.00020 0.00000 46 4PY 0.00100 0.01681 0.00638 0.00000 -0.01104 47 4PZ -0.00004 0.00171 -0.00039 0.00000 -0.00076 48 5 Cl 1S -0.00002 0.00109 0.00074 -0.00036 0.00000 49 2S -0.00001 -0.00182 -0.00099 -0.00040 0.00000 50 3PX 0.00001 0.00776 0.00175 -0.00110 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 52 3PZ 0.00000 0.00069 -0.00009 -0.00008 0.00000 53 4PX 0.00100 0.01681 0.00638 -0.01104 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 -0.00020 55 4PZ -0.00004 0.00171 -0.00039 -0.00076 0.00000 56 6 Cl 1S -0.00002 0.00109 0.00074 -0.00036 0.00000 57 2S -0.00001 -0.00182 -0.00099 -0.00040 0.00000 58 3PX 0.00001 0.00776 0.00175 -0.00110 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 60 3PZ 0.00000 0.00069 -0.00009 -0.00008 0.00000 61 4PX 0.00100 0.01681 0.00638 -0.01104 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 -0.00020 63 4PZ -0.00004 0.00171 -0.00039 -0.00076 0.00000 6 7 8 9 10 6 4PZ 2.08492 7 5PX 0.00000 0.09740 8 5PY 0.00000 0.00000 0.09740 9 5PZ -0.00159 0.00000 0.00000 0.06866 10 6PX 0.00000 -0.01414 0.00000 0.00000 0.01785 11 6PY 0.00000 0.00000 -0.01414 0.00000 0.00000 12 6PZ -0.00092 0.00000 0.00000 0.00238 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00044 0.00000 0.00000 -0.00006 0.00000 24 2S -0.01188 0.00000 0.00000 0.00660 0.00000 25 3S -0.03092 0.00000 0.00000 0.00269 0.00000 26 4PX 0.00000 0.01899 0.00000 0.00000 -0.00199 27 4PY 0.00000 0.00000 0.01899 0.00000 0.00000 28 4PZ -0.01549 0.00000 0.00000 -0.00382 0.00000 29 5PX 0.00000 0.02365 0.00000 0.00000 -0.00502 30 5PY 0.00000 0.00000 0.02365 0.00000 0.00000 31 5PZ -0.01590 0.00000 0.00000 -0.00006 0.00000 32 3 Cl 1S -0.00002 0.00000 0.00727 0.00083 0.00000 33 2S -0.00004 0.00000 -0.00306 -0.00043 0.00000 34 3PX 0.00000 0.00369 0.00000 0.00000 0.00223 35 3PY -0.00003 0.00000 0.01666 0.00333 0.00000 36 3PZ -0.00002 0.00000 0.00169 0.00229 0.00000 37 4PX 0.00000 0.01175 0.00000 0.00000 0.00982 38 4PY -0.00060 0.00000 0.03795 0.00871 0.00000 39 4PZ -0.00066 0.00000 0.00432 0.00856 0.00000 40 4 Cl 1S -0.00002 0.00000 0.00727 0.00083 0.00000 41 2S -0.00004 0.00000 -0.00306 -0.00043 0.00000 42 3PX 0.00000 0.00369 0.00000 0.00000 0.00223 43 3PY -0.00003 0.00000 0.01666 0.00333 0.00000 44 3PZ -0.00002 0.00000 0.00169 0.00229 0.00000 45 4PX 0.00000 0.01175 0.00000 0.00000 0.00982 46 4PY -0.00060 0.00000 0.03795 0.00871 0.00000 47 4PZ -0.00066 0.00000 0.00432 0.00856 0.00000 48 5 Cl 1S -0.00002 0.00727 0.00000 0.00083 0.00015 49 2S -0.00004 -0.00306 0.00000 -0.00043 0.00138 50 3PX -0.00003 0.01666 0.00000 0.00333 0.00003 51 3PY 0.00000 0.00000 0.00369 0.00000 0.00000 52 3PZ -0.00002 0.00169 0.00000 0.00229 -0.00003 53 4PX -0.00060 0.03795 0.00000 0.00871 0.00114 54 4PY 0.00000 0.00000 0.01175 0.00000 0.00000 55 4PZ -0.00066 0.00432 0.00000 0.00856 -0.00012 56 6 Cl 1S -0.00002 0.00727 0.00000 0.00083 0.00015 57 2S -0.00004 -0.00306 0.00000 -0.00043 0.00138 58 3PX -0.00003 0.01666 0.00000 0.00333 0.00003 59 3PY 0.00000 0.00000 0.00369 0.00000 0.00000 60 3PZ -0.00002 0.00169 0.00000 0.00229 -0.00003 61 4PX -0.00060 0.03795 0.00000 0.00871 0.00114 62 4PY 0.00000 0.00000 0.01175 0.00000 0.00000 63 4PZ -0.00066 0.00432 0.00000 0.00856 -0.00012 11 12 13 14 15 11 6PY 0.01785 12 6PZ 0.00000 0.00699 13 7D 0 0.00000 0.00000 0.79644 14 7D+1 0.00000 0.00000 0.00000 0.78434 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.78434 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.04088 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.08618 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.08618 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 -0.00012 -0.00085 0.00000 0.00000 24 2S 0.00000 0.00081 0.01565 0.00000 0.00000 25 3S 0.00000 0.00403 -0.01019 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.05691 0.00000 27 4PY -0.00199 0.00000 0.00000 0.00000 0.05691 28 4PZ 0.00000 -0.00039 0.13458 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.02398 0.00000 30 5PY -0.00502 0.00000 0.00000 0.00000 0.02398 31 5PZ 0.00000 -0.00200 0.00581 0.00000 0.00000 32 3 Cl 1S 0.00015 0.00000 -0.00005 0.00000 0.00000 33 2S 0.00138 0.00023 -0.00050 0.00000 -0.00028 34 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 35 3PY 0.00003 -0.00010 0.00074 0.00000 0.00164 36 3PZ -0.00003 0.00131 0.00025 0.00000 -0.00001 37 4PX 0.00000 0.00000 0.00000 0.00007 0.00000 38 4PY 0.00114 -0.00028 0.00257 0.00000 0.00594 39 4PZ -0.00012 0.00531 0.00123 0.00000 -0.00091 40 4 Cl 1S 0.00015 0.00000 -0.00005 0.00000 0.00000 41 2S 0.00138 0.00023 -0.00050 0.00000 -0.00028 42 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 43 3PY 0.00003 -0.00010 0.00074 0.00000 0.00164 44 3PZ -0.00003 0.00131 0.00025 0.00000 -0.00001 45 4PX 0.00000 0.00000 0.00000 0.00007 0.00000 46 4PY 0.00114 -0.00028 0.00257 0.00000 0.00594 47 4PZ -0.00012 0.00531 0.00123 0.00000 -0.00091 48 5 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 49 2S 0.00000 0.00023 -0.00050 -0.00028 0.00000 50 3PX 0.00000 -0.00010 0.00074 0.00164 0.00000 51 3PY 0.00223 0.00000 0.00000 0.00000 0.00001 52 3PZ 0.00000 0.00131 0.00025 -0.00001 0.00000 53 4PX 0.00000 -0.00028 0.00257 0.00594 0.00000 54 4PY 0.00982 0.00000 0.00000 0.00000 0.00007 55 4PZ 0.00000 0.00531 0.00123 -0.00091 0.00000 56 6 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 57 2S 0.00000 0.00023 -0.00050 -0.00028 0.00000 58 3PX 0.00000 -0.00010 0.00074 0.00164 0.00000 59 3PY 0.00223 0.00000 0.00000 0.00000 0.00001 60 3PZ 0.00000 0.00131 0.00025 -0.00001 0.00000 61 4PX 0.00000 -0.00028 0.00257 0.00594 0.00000 62 4PY 0.00982 0.00000 0.00000 0.00000 0.00007 63 4PZ 0.00000 0.00531 0.00123 -0.00091 0.00000 16 17 18 19 20 16 7D+2 0.66979 17 7D-2 0.00000 1.60564 18 8D 0 0.00000 0.00000 0.02837 19 8D+1 0.00000 0.00000 0.00000 0.06150 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06150 21 8D+2 0.10006 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17441 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.00097 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00514 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01959 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.03865 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.03865 28 4PZ 0.00000 0.00000 0.00182 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.01701 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01701 31 5PZ 0.00000 0.00000 0.00080 0.00000 0.00000 32 3 Cl 1S -0.00015 0.00000 0.00109 0.00000 0.00055 33 2S -0.00298 0.00000 -0.00021 0.00000 -0.00027 34 3PX 0.00000 -0.00031 0.00000 0.00015 0.00000 35 3PY 0.00493 0.00000 0.00241 0.00000 0.00516 36 3PZ 0.00046 0.00000 0.00210 0.00000 0.00240 37 4PX 0.00000 -0.00544 0.00000 0.00039 0.00000 38 4PY 0.01435 0.00000 0.00247 0.00000 0.00802 39 4PZ 0.00144 0.00000 0.00490 0.00000 0.00709 40 4 Cl 1S -0.00015 0.00000 0.00109 0.00000 0.00055 41 2S -0.00298 0.00000 -0.00021 0.00000 -0.00027 42 3PX 0.00000 -0.00031 0.00000 0.00015 0.00000 43 3PY 0.00493 0.00000 0.00241 0.00000 0.00516 44 3PZ 0.00046 0.00000 0.00210 0.00000 0.00240 45 4PX 0.00000 -0.00544 0.00000 0.00039 0.00000 46 4PY 0.01435 0.00000 0.00247 0.00000 0.00802 47 4PZ 0.00144 0.00000 0.00490 0.00000 0.00709 48 5 Cl 1S -0.00015 0.00000 0.00109 0.00055 0.00000 49 2S -0.00298 0.00000 -0.00021 -0.00027 0.00000 50 3PX 0.00493 0.00000 0.00241 0.00516 0.00000 51 3PY 0.00000 -0.00031 0.00000 0.00000 0.00015 52 3PZ 0.00046 0.00000 0.00210 0.00240 0.00000 53 4PX 0.01435 0.00000 0.00247 0.00802 0.00000 54 4PY 0.00000 -0.00544 0.00000 0.00000 0.00039 55 4PZ 0.00144 0.00000 0.00490 0.00709 0.00000 56 6 Cl 1S -0.00015 0.00000 0.00109 0.00055 0.00000 57 2S -0.00298 0.00000 -0.00021 -0.00027 0.00000 58 3PX 0.00493 0.00000 0.00241 0.00516 0.00000 59 3PY 0.00000 -0.00031 0.00000 0.00000 0.00015 60 3PZ 0.00046 0.00000 0.00210 0.00240 0.00000 61 4PX 0.01435 0.00000 0.00247 0.00802 0.00000 62 4PY 0.00000 -0.00544 0.00000 0.00000 0.00039 63 4PZ 0.00144 0.00000 0.00490 0.00709 0.00000 21 22 23 24 25 21 8D+2 0.09188 22 8D-2 0.00000 0.11610 23 2 N 1S 0.00000 0.00000 2.11410 24 2S 0.00000 0.00000 -0.06559 0.60307 25 3S 0.00000 0.00000 -0.04922 0.45062 0.58491 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00290 0.00000 0.00000 0.00000 -0.00001 33 2S -0.00401 0.00000 0.00000 -0.00002 -0.00033 34 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 35 3PY 0.01128 0.00000 0.00000 0.00000 0.00011 36 3PZ 0.00259 0.00000 0.00000 0.00000 -0.00001 37 4PX 0.00000 -0.00248 0.00000 0.00000 0.00000 38 4PY 0.01178 0.00000 0.00000 -0.00021 0.00115 39 4PZ 0.00420 0.00000 0.00000 -0.00014 -0.00055 40 4 Cl 1S 0.00290 0.00000 0.00000 0.00000 -0.00001 41 2S -0.00401 0.00000 0.00000 -0.00002 -0.00033 42 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 43 3PY 0.01128 0.00000 0.00000 0.00000 0.00011 44 3PZ 0.00259 0.00000 0.00000 0.00000 -0.00001 45 4PX 0.00000 -0.00248 0.00000 0.00000 0.00000 46 4PY 0.01178 0.00000 0.00000 -0.00021 0.00115 47 4PZ 0.00420 0.00000 0.00000 -0.00014 -0.00055 48 5 Cl 1S 0.00290 0.00000 0.00000 0.00000 -0.00001 49 2S -0.00401 0.00000 0.00000 -0.00002 -0.00033 50 3PX 0.01128 0.00000 0.00000 0.00000 0.00011 51 3PY 0.00000 0.00054 0.00000 0.00000 0.00000 52 3PZ 0.00259 0.00000 0.00000 0.00000 -0.00001 53 4PX 0.01178 0.00000 0.00000 -0.00021 0.00115 54 4PY 0.00000 -0.00248 0.00000 0.00000 0.00000 55 4PZ 0.00420 0.00000 0.00000 -0.00014 -0.00055 56 6 Cl 1S 0.00290 0.00000 0.00000 0.00000 -0.00001 57 2S -0.00401 0.00000 0.00000 -0.00002 -0.00033 58 3PX 0.01128 0.00000 0.00000 0.00000 0.00011 59 3PY 0.00000 0.00054 0.00000 0.00000 0.00000 60 3PZ 0.00259 0.00000 0.00000 0.00000 -0.00001 61 4PX 0.01178 0.00000 0.00000 -0.00021 0.00115 62 4PY 0.00000 -0.00248 0.00000 0.00000 0.00000 63 4PZ 0.00420 0.00000 0.00000 -0.00014 -0.00055 26 27 28 29 30 26 4PX 0.58408 27 4PY 0.00000 0.58408 28 4PZ 0.00000 0.00000 0.72740 29 5PX 0.09515 0.00000 0.00000 0.06044 30 5PY 0.00000 0.09515 0.00000 0.00000 0.06044 31 5PZ 0.00000 0.00000 0.11218 0.00000 0.00000 32 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 33 2S 0.00000 -0.00012 -0.00002 0.00000 -0.00071 34 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 35 3PY 0.00000 0.00001 0.00000 0.00000 0.00100 36 3PZ 0.00000 -0.00001 0.00001 0.00000 -0.00071 37 4PX -0.00002 0.00000 0.00000 -0.00057 0.00000 38 4PY 0.00000 0.00143 0.00030 0.00000 0.00558 39 4PZ 0.00000 -0.00126 0.00071 0.00000 -0.00537 40 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 41 2S 0.00000 -0.00012 -0.00002 0.00000 -0.00071 42 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 43 3PY 0.00000 0.00001 0.00000 0.00000 0.00100 44 3PZ 0.00000 -0.00001 0.00001 0.00000 -0.00071 45 4PX -0.00002 0.00000 0.00000 -0.00057 0.00000 46 4PY 0.00000 0.00143 0.00030 0.00000 0.00558 47 4PZ 0.00000 -0.00126 0.00071 0.00000 -0.00537 48 5 Cl 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 49 2S -0.00012 0.00000 -0.00002 -0.00071 0.00000 50 3PX 0.00001 0.00000 0.00000 0.00100 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 52 3PZ -0.00001 0.00000 0.00001 -0.00071 0.00000 53 4PX 0.00143 0.00000 0.00030 0.00558 0.00000 54 4PY 0.00000 -0.00002 0.00000 0.00000 -0.00057 55 4PZ -0.00126 0.00000 0.00071 -0.00537 0.00000 56 6 Cl 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 57 2S -0.00012 0.00000 -0.00002 -0.00071 0.00000 58 3PX 0.00001 0.00000 0.00000 0.00100 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 60 3PZ -0.00001 0.00000 0.00001 -0.00071 0.00000 61 4PX 0.00143 0.00000 0.00030 0.00558 0.00000 62 4PY 0.00000 -0.00002 0.00000 0.00000 -0.00057 63 4PZ -0.00126 0.00000 0.00071 -0.00537 0.00000 31 32 33 34 35 31 5PZ 0.07543 32 3 Cl 1S -0.00009 0.72551 33 2S -0.00055 0.43030 0.36873 34 3PX 0.00000 0.00000 0.00000 0.55915 35 3PY 0.00053 0.00000 0.00000 0.00000 0.40753 36 3PZ 0.00063 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.37965 0.00000 38 4PY 0.00263 0.00000 0.00000 0.00000 0.25255 39 4PZ 0.00358 0.00000 0.00000 0.00000 0.00000 40 4 Cl 1S -0.00009 0.00000 0.00000 0.00000 0.00000 41 2S -0.00055 0.00000 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00053 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00063 0.00000 0.00000 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00263 0.00000 -0.00005 0.00000 -0.00001 47 4PZ 0.00358 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S -0.00009 0.00000 -0.00004 0.00000 0.00000 49 2S -0.00055 -0.00004 -0.00022 -0.00020 -0.00004 50 3PX 0.00053 0.00000 -0.00004 0.00000 0.00000 51 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 52 3PZ 0.00063 0.00000 0.00000 0.00000 0.00000 53 4PX 0.00263 -0.00012 -0.00059 -0.00028 0.00030 54 4PY 0.00000 -0.00032 -0.00228 -0.00026 -0.00031 55 4PZ 0.00358 0.00000 0.00000 0.00000 0.00000 56 6 Cl 1S -0.00009 0.00000 -0.00004 0.00000 0.00000 57 2S -0.00055 -0.00004 -0.00022 -0.00020 -0.00004 58 3PX 0.00053 0.00000 -0.00004 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 60 3PZ 0.00063 0.00000 0.00000 0.00000 0.00000 61 4PX 0.00263 -0.00012 -0.00059 -0.00028 0.00030 62 4PY 0.00000 -0.00032 -0.00228 -0.00026 -0.00031 63 4PZ 0.00358 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.52141 37 4PX 0.00000 0.63655 38 4PY 0.00000 0.00000 0.38920 39 4PZ 0.35546 0.00000 0.00000 0.59814 40 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.72551 41 2S 0.00000 0.00000 -0.00005 0.00000 0.43030 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.00060 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 48 5 Cl 1S 0.00000 -0.00032 -0.00012 0.00000 0.00000 49 2S 0.00000 -0.00228 -0.00059 0.00000 -0.00004 50 3PX 0.00000 -0.00031 0.00030 0.00000 0.00000 51 3PY 0.00000 -0.00026 -0.00028 0.00000 0.00000 52 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 53 4PX 0.00000 -0.00288 0.00254 0.00000 -0.00012 54 4PY 0.00000 -0.00140 -0.00288 0.00000 -0.00032 55 4PZ -0.00004 0.00000 0.00000 -0.00066 0.00000 56 6 Cl 1S 0.00000 -0.00032 -0.00012 0.00000 0.00000 57 2S 0.00000 -0.00228 -0.00059 0.00000 -0.00004 58 3PX 0.00000 -0.00031 0.00030 0.00000 0.00000 59 3PY 0.00000 -0.00026 -0.00028 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 4PX 0.00000 -0.00288 0.00254 0.00000 -0.00012 62 4PY 0.00000 -0.00140 -0.00288 0.00000 -0.00032 63 4PZ -0.00004 0.00000 0.00000 -0.00066 0.00000 41 42 43 44 45 41 2S 0.36873 42 3PX 0.00000 0.55915 43 3PY 0.00000 0.00000 0.40753 44 3PZ 0.00000 0.00000 0.00000 0.52141 45 4PX 0.00000 0.37965 0.00000 0.00000 0.63655 46 4PY 0.00000 0.00000 0.25255 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.35546 0.00000 48 5 Cl 1S -0.00004 0.00000 0.00000 0.00000 -0.00032 49 2S -0.00022 -0.00020 -0.00004 0.00000 -0.00228 50 3PX -0.00004 0.00000 0.00000 0.00000 -0.00031 51 3PY -0.00020 0.00000 0.00000 0.00000 -0.00026 52 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PX -0.00059 -0.00028 0.00030 0.00000 -0.00288 54 4PY -0.00228 -0.00026 -0.00031 0.00000 -0.00140 55 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 56 6 Cl 1S -0.00004 0.00000 0.00000 0.00000 -0.00032 57 2S -0.00022 -0.00020 -0.00004 0.00000 -0.00228 58 3PX -0.00004 0.00000 0.00000 0.00000 -0.00031 59 3PY -0.00020 0.00000 0.00000 0.00000 -0.00026 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PX -0.00059 -0.00028 0.00030 0.00000 -0.00288 62 4PY -0.00228 -0.00026 -0.00031 0.00000 -0.00140 63 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 47 48 49 50 46 4PY 0.38920 47 4PZ 0.00000 0.59814 48 5 Cl 1S -0.00012 0.00000 0.72551 49 2S -0.00059 0.00000 0.43030 0.36873 50 3PX 0.00030 0.00000 0.00000 0.00000 0.40753 51 3PY -0.00028 0.00000 0.00000 0.00000 0.00000 52 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 53 4PX 0.00254 0.00000 0.00000 0.00000 0.25255 54 4PY -0.00288 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 -0.00066 0.00000 0.00000 0.00000 56 6 Cl 1S -0.00012 0.00000 0.00000 0.00000 0.00000 57 2S -0.00059 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00030 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00028 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 61 4PX 0.00254 0.00000 0.00000 -0.00005 -0.00001 62 4PY -0.00288 0.00000 0.00000 0.00000 0.00000 63 4PZ 0.00000 -0.00066 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PY 0.55915 52 3PZ 0.00000 0.52141 53 4PX 0.00000 0.00000 0.38920 54 4PY 0.37965 0.00000 0.00000 0.63655 55 4PZ 0.00000 0.35546 0.00000 0.00000 0.59814 56 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 -0.00005 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PX 0.00000 0.00000 -0.00060 0.00000 0.00000 62 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 56 57 58 59 60 56 6 Cl 1S 0.72551 57 2S 0.43030 0.36873 58 3PX 0.00000 0.00000 0.40753 59 3PY 0.00000 0.00000 0.00000 0.55915 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.52141 61 4PX 0.00000 0.00000 0.25255 0.00000 0.00000 62 4PY 0.00000 0.00000 0.00000 0.37965 0.00000 63 4PZ 0.00000 0.00000 0.00000 0.00000 0.35546 61 62 63 61 4PX 0.38920 62 4PY 0.00000 0.63655 63 4PZ 0.00000 0.00000 0.59814 Gross orbital populations: 1 1 1 Ru 1S 1.98319 2 2S 0.34837 3 3S 0.04761 4 4PX 2.00266 5 4PY 2.00266 6 4PZ 2.00318 7 5PX 0.26852 8 5PY 0.26852 9 5PZ 0.16799 10 6PX 0.02776 11 6PY 0.02776 12 6PZ 0.03666 13 7D 0 0.99928 14 7D+1 0.96432 15 7D-1 0.96432 16 7D+2 0.84200 17 7D-2 1.75709 18 8D 0 0.09919 19 8D+1 0.25036 20 8D-1 0.25036 21 8D+2 0.30686 22 8D-2 0.28279 23 2 N 1S 1.99898 24 2S 0.99794 25 3S 0.95109 26 4PX 0.78839 27 4PY 0.78839 28 4PZ 0.96151 29 5PX 0.20788 30 5PY 0.20788 31 5PZ 0.19493 32 3 Cl 1S 1.16866 33 2S 0.77710 34 3PX 0.94357 35 3PY 0.71610 36 3PZ 0.89025 37 4PX 1.01461 38 4PY 0.75509 39 4PZ 0.98501 40 4 Cl 1S 1.16866 41 2S 0.77710 42 3PX 0.94357 43 3PY 0.71610 44 3PZ 0.89025 45 4PX 1.01461 46 4PY 0.75509 47 4PZ 0.98501 48 5 Cl 1S 1.16866 49 2S 0.77710 50 3PX 0.71610 51 3PY 0.94357 52 3PZ 0.89025 53 4PX 0.75509 54 4PY 1.01461 55 4PZ 0.98501 56 6 Cl 1S 1.16866 57 2S 0.77710 58 3PX 0.71610 59 3PY 0.94357 60 3PZ 0.89025 61 4PX 0.75509 62 4PY 1.01461 63 4PZ 0.98501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ru 14.582575 0.399076 0.229942 0.229942 0.229942 0.229942 2 N 0.399076 6.670547 0.006841 0.006841 0.006841 0.006841 3 Cl 0.229942 0.006841 7.042144 -0.000763 -0.013883 -0.013883 4 Cl 0.229942 0.006841 -0.000763 7.042144 -0.013883 -0.013883 5 Cl 0.229942 0.006841 -0.013883 -0.013883 7.042144 -0.000763 6 Cl 0.229942 0.006841 -0.013883 -0.013883 -0.000763 7.042144 Mulliken atomic charges: 1 1 Ru 0.098579 2 N -0.096987 3 Cl -0.250398 4 Cl -0.250398 5 Cl -0.250398 6 Cl -0.250398 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ru 0.098579 2 N -0.096987 3 Cl -0.250398 4 Cl -0.250398 5 Cl -0.250398 6 Cl -0.250398 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 883.2895 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6952 Tot= 1.6952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9424 YY= -96.9424 ZZ= -79.6073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7784 YY= -5.7784 ZZ= 11.5568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8297 XYY= 0.0000 XXY= 0.0000 XXZ= 7.6949 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.6949 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.7205 YYYY= -1043.7205 ZZZZ= -272.0817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -328.8575 XXZZ= -206.0305 YYZZ= -206.0305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.052126382307D+02 E-N=-8.620566968252D+02 KE= 1.092675204688D+02 Symmetry A1 KE= 7.091022567440D+01 Symmetry A2 KE= 8.695564517804D+00 Symmetry B1 KE= 1.483086513831D+01 Symmetry B2 KE= 1.483086513831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.33885 22.05990 2 (A1)--O -2.91178 1.36278 3 (A1)--O -1.82768 2.12921 4 (E)--O -1.76849 2.16128 5 (E)--O -1.76849 2.16128 6 (A1)--O -0.70133 2.47553 7 (A1)--O -0.63870 0.54043 8 (E)--O -0.62578 0.55727 9 (E)--O -0.62578 0.55727 10 (B2)--O -0.62397 0.58234 11 (A1)--O -0.31531 2.12528 12 (E)--O -0.31523 1.94248 13 (E)--O -0.31523 1.94248 14 (B2)--O -0.25861 1.53185 15 (B1)--O -0.24667 1.73541 16 (A1)--O -0.23776 0.90018 17 (E)--O -0.20212 0.89747 18 (E)--O -0.20212 0.89747 19 (A1)--O -0.17957 0.84772 20 (E)--O -0.16056 0.93052 21 (E)--O -0.16056 0.93052 22 (B2)--O -0.15490 0.89990 23 (E)--O -0.15107 0.92642 24 (E)--O -0.15107 0.92642 25 (B1)--O -0.14344 1.64871 26 (A2)--O -0.13406 0.96367 27 (E)--V -0.01981 2.42731 28 (E)--V -0.01981 2.42731 29 (B2)--V -0.01367 2.15310 30 (A1)--V 0.03412 2.14624 31 (A1)--V 0.14800 0.21430 32 (E)--V 0.15619 0.21884 33 (E)--V 0.15619 0.21884 34 (A1)--V 0.16853 0.65501 35 (A1)--V 0.29250 0.86806 36 (E)--V 0.36515 0.99448 37 (E)--V 0.36515 0.99448 38 (A1)--V 0.54628 2.64369 39 (B1)--V 0.55170 1.61955 40 (E)--V 0.59207 1.65459 41 (E)--V 0.59207 1.65459 42 (A1)--V 0.65106 1.32498 43 (B2)--V 0.65669 1.57281 44 (E)--V 0.67431 1.78083 45 (E)--V 0.67431 1.78083 46 (B1)--V 0.79995 1.57063 47 (A1)--V 0.83023 1.81508 48 (E)--V 0.86168 1.64889 49 (E)--V 0.86168 1.64889 50 (B2)--V 0.87887 1.67473 51 (E)--V 0.91079 1.70938 52 (E)--V 0.91079 1.70938 53 (A1)--V 0.96242 1.84144 54 (B2)--V 0.99007 2.01933 55 (A2)--V 0.99159 1.75667 56 (E)--V 0.99456 1.81452 57 (E)--V 0.99456 1.81452 58 (A1)--V 1.12851 2.70550 59 (A1)--V 4.63847 2.23834 60 (B2)--V 7.06598 2.68657 61 (A1)--V 8.97111 2.97262 62 (E)--V 9.23726 3.16070 63 (E)--V 9.23726 3.16070 Total kinetic energy from orbitals= 1.092675204688D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1596. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 44. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 44 0.000000000 0.000000000 -0.008278934 2 7 0.000000000 0.000000000 -0.001150989 3 17 -0.009956796 0.000000000 0.002357481 4 17 0.009956796 0.000000000 0.002357481 5 17 0.000000000 -0.009956796 0.002357481 6 17 0.000000000 0.009956796 0.002357481 ------------------------------------------------------------------- Cartesian Forces: Max 0.009956796 RMS 0.005210286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010231284 RMS 0.005294554 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59880 R2 0.00000 0.10353 R3 0.00000 0.00000 0.10353 R4 0.00000 0.00000 0.00000 0.10353 R5 0.00000 0.00000 0.00000 0.00000 0.10353 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 A9 0.00000 0.00000 0.00000 0.25000 A10 0.00000 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.10353 0.10353 0.10353 0.10353 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.598801000.000001000.000001000.00000 RFO step: Lambda=-3.90134063D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04853388 RMS(Int)= 0.00001416 Iteration 2 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.00115 0.00000 -0.00191 -0.00191 3.07834 R2 4.67492 -0.01023 0.00000 -0.09523 -0.09523 4.57969 R3 4.67492 -0.01023 0.00000 -0.09523 -0.09523 4.57969 R4 4.67492 -0.01023 0.00000 -0.09523 -0.09523 4.57969 R5 4.67492 -0.01023 0.00000 -0.09523 -0.09523 4.57969 A1 1.81577 0.00019 0.00000 0.00073 0.00073 1.81651 A2 1.81577 0.00019 0.00000 0.00073 0.00073 1.81651 A3 1.81577 0.00019 0.00000 0.00073 0.00073 1.81651 A4 1.81577 0.00019 0.00000 0.00073 0.00073 1.81651 A5 2.65164 -0.00037 0.00000 -0.00146 -0.00146 2.65018 A6 1.51194 -0.00009 0.00000 -0.00034 -0.00034 1.51159 A7 1.51194 -0.00009 0.00000 -0.00034 -0.00034 1.51159 A8 1.51194 -0.00009 0.00000 -0.00034 -0.00034 1.51159 A9 1.51194 -0.00009 0.00000 -0.00034 -0.00034 1.51159 A10 2.65164 -0.00037 0.00000 -0.00146 -0.00146 2.65018 Item Value Threshold Converged? Maximum Force 0.010231 0.000450 NO RMS Force 0.005295 0.000300 NO Maximum Displacement 0.093201 0.001800 NO RMS Displacement 0.048528 0.001200 NO Predicted change in Energy=-2.021459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 -0.006836 2 7 0 0.000000 0.000000 1.622154 3 17 0 2.350680 0.000000 -0.596330 4 17 0 -2.350680 0.000000 -0.596330 5 17 0 0.000000 2.350680 -0.596330 6 17 0 0.000000 -2.350680 -0.596330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.628989 0.000000 3 Cl 2.423468 3.232238 0.000000 4 Cl 2.423468 3.232238 4.701360 0.000000 5 Cl 2.423468 3.232238 3.324364 3.324364 0.000000 6 Cl 2.423468 3.232238 3.324364 3.324364 4.701360 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.241031 2 7 0 0.000000 0.000000 1.870020 3 17 0 0.000000 2.350680 -0.348463 4 17 0 0.000000 -2.350680 -0.348463 5 17 0 -2.350680 0.000000 -0.348463 6 17 0 2.350680 0.000000 -0.348463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1026965 1.1026965 0.6538661 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 123 primitive gaussians, 65 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 208.5254958386 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T NBF= 27 6 15 15 NBsUse= 63 1.00D-06 NBFU= 27 6 15 15 Defaulting to unpruned grid for atomic number 44. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (A2) (E) (E) (A1) (A1) (B2) (A1) (E) (E) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.50D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 44. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2964536. Defaulting to unpruned grid for atomic number 44. SCF Done: E(RB+HF-LYP) = -208.623710769 A.U. after 10 cycles Convg = 0.3252D-08 -V/T = 2.9075 S**2 = 0.0000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 44. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 44 0.000000000 0.000000000 -0.002713367 2 7 0.000000000 0.000000000 0.002957511 3 17 -0.000642292 0.000000000 -0.000061036 4 17 0.000642292 0.000000000 -0.000061036 5 17 0.000000000 -0.000642292 -0.000061036 6 17 0.000000000 0.000642292 -0.000061036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957511 RMS 0.000993710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002957511 RMS 0.000873088 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.06D+00 RLast= 1.90D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60305 R2 0.00777 0.10289 R3 0.00777 -0.00064 0.10289 R4 0.00777 -0.00064 -0.00064 0.10289 R5 0.00777 -0.00064 -0.00064 -0.00064 0.10289 A1 0.00019 0.00079 0.00079 0.00079 0.00079 A2 0.00019 0.00079 0.00079 0.00079 0.00079 A3 0.00019 0.00079 0.00079 0.00079 0.00079 A4 0.00019 0.00079 0.00079 0.00079 0.00079 A5 -0.00038 -0.00159 -0.00159 -0.00159 -0.00159 A6 -0.00009 -0.00038 -0.00038 -0.00038 -0.00038 A7 -0.00009 -0.00038 -0.00038 -0.00038 -0.00038 A8 -0.00009 -0.00038 -0.00038 -0.00038 -0.00038 A9 -0.00009 -0.00038 -0.00038 -0.00038 -0.00038 A10 -0.00038 -0.00159 -0.00159 -0.00159 -0.00159 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00001 0.00001 0.00001 0.00001 0.24998 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00001 0.00001 0.00001 0.00001 -0.00002 A6 A7 A8 A9 A10 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 A9 0.00000 0.00000 0.00000 0.25000 A10 0.00000 0.00000 0.00000 0.00000 0.24998 Eigenvalues --- 0.10028 0.10353 0.10353 0.10353 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25015 0.603531000.000001000.000001000.00000 RFO step: Lambda=-2.19908178D-05. Quartic linear search produced a step of 0.05546. Iteration 1 RMS(Cart)= 0.00433981 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07834 0.00296 -0.00011 0.00531 0.00520 3.08355 R2 4.57969 -0.00061 -0.00528 -0.00062 -0.00590 4.57379 R3 4.57969 -0.00061 -0.00528 -0.00062 -0.00590 4.57379 R4 4.57969 -0.00061 -0.00528 -0.00062 -0.00590 4.57379 R5 4.57969 -0.00061 -0.00528 -0.00062 -0.00590 4.57379 A1 1.81651 0.00031 0.00004 0.00125 0.00129 1.81780 A2 1.81651 0.00031 0.00004 0.00125 0.00129 1.81780 A3 1.81651 0.00031 0.00004 0.00125 0.00129 1.81780 A4 1.81651 0.00031 0.00004 0.00125 0.00129 1.81780 A5 2.65018 -0.00061 -0.00008 -0.00251 -0.00259 2.64759 A6 1.51159 -0.00014 -0.00002 -0.00059 -0.00061 1.51098 A7 1.51159 -0.00014 -0.00002 -0.00059 -0.00061 1.51098 A8 1.51159 -0.00014 -0.00002 -0.00059 -0.00061 1.51098 A9 1.51159 -0.00014 -0.00002 -0.00059 -0.00061 1.51098 A10 2.65018 -0.00061 -0.00008 -0.00251 -0.00259 2.64759 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.007205 0.001800 NO RMS Displacement 0.004339 0.001200 NO Predicted change in Energy=-1.820681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 -0.005777 2 7 0 0.000000 0.000000 1.625967 3 17 0 2.346889 0.000000 -0.597547 4 17 0 -2.346889 0.000000 -0.597547 5 17 0 0.000000 2.346889 -0.597547 6 17 0 0.000000 -2.346889 -0.597547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.631744 0.000000 3 Cl 2.420347 3.232940 0.000000 4 Cl 2.420347 3.232940 4.693777 0.000000 5 Cl 2.420347 3.232940 3.319002 3.319002 0.000000 6 Cl 2.420347 3.232940 3.319002 3.319002 4.693777 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.242170 2 7 0 0.000000 0.000000 1.873913 3 17 0 0.000000 2.346889 -0.349601 4 17 0 0.000000 -2.346889 -0.349601 5 17 0 -2.346889 0.000000 -0.349601 6 17 0 2.346889 0.000000 -0.349601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1048046 1.1048046 0.6559804 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 123 primitive gaussians, 65 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 208.6515065182 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T NBF= 27 6 15 15 NBsUse= 63 1.00D-06 NBFU= 27 6 15 15 Defaulting to unpruned grid for atomic number 44. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (A1) (B2) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2964536. Defaulting to unpruned grid for atomic number 44. SCF Done: E(RB+HF-LYP) = -208.623729893 A.U. after 9 cycles Convg = 0.3337D-08 -V/T = 2.9075 S**2 = 0.0000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 44. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 44 0.000000000 0.000000000 0.000604706 2 7 0.000000000 0.000000000 0.000006905 3 17 -0.000025694 0.000000000 -0.000152903 4 17 0.000025694 0.000000000 -0.000152903 5 17 0.000000000 -0.000025694 -0.000152903 6 17 0.000000000 0.000025694 -0.000152903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604706 RMS 0.000160186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438273 RMS 0.000203348 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.05D+00 RLast= 1.37D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61442 R2 -0.00215 0.10659 R3 -0.00215 0.00305 0.10659 R4 -0.00215 0.00305 0.00305 0.10659 R5 -0.00215 0.00305 0.00305 0.00305 0.10659 A1 -0.01787 0.00440 0.00440 0.00440 0.00440 A2 -0.01787 0.00440 0.00440 0.00440 0.00440 A3 -0.01787 0.00440 0.00440 0.00440 0.00440 A4 -0.01787 0.00440 0.00440 0.00440 0.00440 A5 0.03574 -0.00880 -0.00880 -0.00880 -0.00880 A6 0.00852 -0.00210 -0.00210 -0.00210 -0.00210 A7 0.00852 -0.00210 -0.00210 -0.00210 -0.00210 A8 0.00852 -0.00210 -0.00210 -0.00210 -0.00210 A9 0.00852 -0.00210 -0.00210 -0.00210 -0.00210 A10 0.03574 -0.00880 -0.00880 -0.00880 -0.00880 A1 A2 A3 A4 A5 A1 0.24763 A2 -0.00237 0.24763 A3 -0.00237 -0.00237 0.24763 A4 -0.00237 -0.00237 -0.00237 0.24763 A5 0.00475 0.00475 0.00475 0.00475 0.24051 A6 0.00113 0.00113 0.00113 0.00113 -0.00225 A7 0.00113 0.00113 0.00113 0.00113 -0.00225 A8 0.00113 0.00113 0.00113 0.00113 -0.00225 A9 0.00113 0.00113 0.00113 0.00113 -0.00225 A10 0.00475 0.00475 0.00475 0.00475 -0.00949 A6 A7 A8 A9 A10 A6 0.24947 A7 -0.00053 0.24947 A8 -0.00053 -0.00053 0.24947 A9 -0.00053 -0.00053 -0.00053 0.24947 A10 -0.00225 -0.00225 -0.00225 -0.00225 0.24051 Eigenvalues --- 0.10353 0.10353 0.10353 0.10650 0.21829 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.624761000.000001000.000001000.00000 RFO step: Lambda=-2.62520152D-06. Quartic linear search produced a step of 0.10801. Iteration 1 RMS(Cart)= 0.00165640 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08355 0.00001 0.00056 -0.00016 0.00041 3.08395 R2 4.57379 0.00001 -0.00064 0.00023 -0.00041 4.57339 R3 4.57379 0.00001 -0.00064 0.00023 -0.00041 4.57339 R4 4.57379 0.00001 -0.00064 0.00023 -0.00041 4.57339 R5 4.57379 0.00001 -0.00064 0.00023 -0.00041 4.57339 A1 1.81780 0.00022 0.00014 0.00092 0.00106 1.81886 A2 1.81780 0.00022 0.00014 0.00092 0.00106 1.81886 A3 1.81780 0.00022 0.00014 0.00092 0.00106 1.81886 A4 1.81780 0.00022 0.00014 0.00092 0.00106 1.81886 A5 2.64759 -0.00044 -0.00028 -0.00185 -0.00213 2.64546 A6 1.51098 -0.00010 -0.00007 -0.00044 -0.00051 1.51047 A7 1.51098 -0.00010 -0.00007 -0.00044 -0.00051 1.51047 A8 1.51098 -0.00010 -0.00007 -0.00044 -0.00051 1.51047 A9 1.51098 -0.00010 -0.00007 -0.00044 -0.00051 1.51047 A10 2.64759 -0.00044 -0.00028 -0.00185 -0.00213 2.64546 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000203 0.000300 YES Maximum Displacement 0.003417 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.496186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 -0.004183 2 7 0 0.000000 0.000000 1.627775 3 17 0 2.346049 0.000000 -0.598398 4 17 0 -2.346049 0.000000 -0.598398 5 17 0 0.000000 2.346049 -0.598398 6 17 0 0.000000 -2.346049 -0.598398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.631958 0.000000 3 Cl 2.420132 3.234160 0.000000 4 Cl 2.420132 3.234160 4.692098 0.000000 5 Cl 2.420132 3.234160 3.317814 3.317814 0.000000 6 Cl 2.420132 3.234160 3.317814 3.317814 4.692098 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.243554 2 7 0 0.000000 0.000000 1.875512 3 17 0 0.000000 2.346049 -0.350661 4 17 0 0.000000 -2.346049 -0.350661 5 17 0 -2.346049 0.000000 -0.350661 6 17 0 2.346049 0.000000 -0.350661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1048518 1.1048518 0.6564500 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 123 primitive gaussians, 65 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 208.6584809388 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T NBF= 27 6 15 15 NBsUse= 63 1.00D-06 NBFU= 27 6 15 15 Defaulting to unpruned grid for atomic number 44. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (A1) (B2) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2964536. Defaulting to unpruned grid for atomic number 44. SCF Done: E(RB+HF-LYP) = -208.623732202 A.U. after 8 cycles Convg = 0.6138D-08 -V/T = 2.9075 S**2 = 0.0000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 44. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 44 0.000000000 0.000000000 0.000597577 2 7 0.000000000 0.000000000 -0.000193609 3 17 0.000025599 0.000000000 -0.000100992 4 17 -0.000025599 0.000000000 -0.000100992 5 17 0.000000000 0.000025599 -0.000100992 6 17 0.000000000 -0.000025599 -0.000100992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597577 RMS 0.000155992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259644 RMS 0.000132893 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.54D+00 RLast= 3.93D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70453 R2 -0.01360 0.10728 R3 -0.01360 0.00375 0.10728 R4 -0.01360 0.00375 0.00375 0.10728 R5 -0.01360 0.00375 0.00375 0.00375 0.10728 A1 -0.00777 0.00120 0.00120 0.00120 0.00120 A2 -0.00777 0.00120 0.00120 0.00120 0.00120 A3 -0.00777 0.00120 0.00120 0.00120 0.00120 A4 -0.00777 0.00120 0.00120 0.00120 0.00120 A5 0.01554 -0.00241 -0.00241 -0.00241 -0.00241 A6 0.00381 -0.00059 -0.00059 -0.00059 -0.00059 A7 0.00381 -0.00059 -0.00059 -0.00059 -0.00059 A8 0.00381 -0.00059 -0.00059 -0.00059 -0.00059 A9 0.00381 -0.00059 -0.00059 -0.00059 -0.00059 A10 0.01554 -0.00241 -0.00241 -0.00241 -0.00241 A1 A2 A3 A4 A5 A1 0.23751 A2 -0.01249 0.23751 A3 -0.01249 -0.01249 0.23751 A4 -0.01249 -0.01249 -0.01249 0.23751 A5 0.02499 0.02499 0.02499 0.02499 0.20002 A6 0.00597 0.00597 0.00597 0.00597 -0.01193 A7 0.00597 0.00597 0.00597 0.00597 -0.01193 A8 0.00597 0.00597 0.00597 0.00597 -0.01193 A9 0.00597 0.00597 0.00597 0.00597 -0.01193 A10 0.02499 0.02499 0.02499 0.02499 -0.04998 A6 A7 A8 A9 A10 A6 0.24715 A7 -0.00285 0.24715 A8 -0.00285 -0.00285 0.24715 A9 -0.00285 -0.00285 -0.00285 0.24715 A10 -0.01193 -0.01193 -0.01193 -0.01193 0.20002 Eigenvalues --- 0.08567 0.10353 0.10353 0.10353 0.11897 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.707091000.000001000.000001000.00000 RFO step: Lambda=-5.50522673D-07. Quartic linear search produced a step of 1.18655. Iteration 1 RMS(Cart)= 0.00205270 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08395 -0.00019 0.00048 -0.00053 -0.00005 3.08390 R2 4.57339 0.00005 -0.00048 0.00071 0.00022 4.57361 R3 4.57339 0.00005 -0.00048 0.00071 0.00022 4.57361 R4 4.57339 0.00005 -0.00048 0.00071 0.00022 4.57361 R5 4.57339 0.00005 -0.00048 0.00071 0.00022 4.57361 A1 1.81886 0.00013 0.00126 0.00018 0.00145 1.82031 A2 1.81886 0.00013 0.00126 0.00018 0.00145 1.82031 A3 1.81886 0.00013 0.00126 0.00018 0.00145 1.82031 A4 1.81886 0.00013 0.00126 0.00018 0.00145 1.82031 A5 2.64546 -0.00026 -0.00253 -0.00037 -0.00289 2.64257 A6 1.51047 -0.00006 -0.00060 -0.00009 -0.00069 1.50978 A7 1.51047 -0.00006 -0.00060 -0.00009 -0.00069 1.50978 A8 1.51047 -0.00006 -0.00060 -0.00009 -0.00069 1.50978 A9 1.51047 -0.00006 -0.00060 -0.00009 -0.00069 1.50978 A10 2.64546 -0.00026 -0.00253 -0.00037 -0.00289 2.64257 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.004318 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-1.239962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 -0.001898 2 7 0 0.000000 0.000000 1.630033 3 17 0 2.345302 0.000000 -0.599534 4 17 0 -2.345302 0.000000 -0.599534 5 17 0 0.000000 2.345302 -0.599534 6 17 0 0.000000 -2.345302 -0.599534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.631931 0.000000 3 Cl 2.420250 3.235956 0.000000 4 Cl 2.420250 3.235956 4.690603 0.000000 5 Cl 2.420250 3.235956 3.316758 3.316758 0.000000 6 Cl 2.420250 3.235956 3.316758 3.316758 4.690603 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.245510 2 7 0 0.000000 0.000000 1.877441 3 17 0 0.000000 2.345302 -0.352126 4 17 0 0.000000 -2.345302 -0.352126 5 17 0 -2.345302 0.000000 -0.352126 6 17 0 2.345302 0.000000 -0.352126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1046167 1.1046167 0.6568684 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 123 primitive gaussians, 65 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 208.6499936520 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T NBF= 27 6 15 15 NBsUse= 63 1.00D-06 NBFU= 27 6 15 15 Defaulting to unpruned grid for atomic number 44. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (A1) (B2) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2964536. Defaulting to unpruned grid for atomic number 44. SCF Done: E(RB+HF-LYP) = -208.623733505 A.U. after 8 cycles Convg = 0.3635D-08 -V/T = 2.9075 S**2 = 0.0000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1705 LenC2= 436 LenP2D= 1600. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 44. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 44 0.000000000 0.000000000 0.000158653 2 7 0.000000000 0.000000000 -0.000126283 3 17 0.000015114 0.000000000 -0.000008093 4 17 -0.000015114 0.000000000 -0.000008093 5 17 0.000000000 0.000015114 -0.000008093 6 17 0.000000000 -0.000015114 -0.000008093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158653 RMS 0.000048473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126283 RMS 0.000034150 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.05D+00 RLast= 5.22D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65902 R2 0.00652 0.10467 R3 0.00652 0.00114 0.10467 R4 0.00652 0.00114 0.00114 0.10467 R5 0.00652 0.00114 0.00114 0.00114 0.10467 A1 -0.00210 0.00049 0.00049 0.00049 0.00049 A2 -0.00210 0.00049 0.00049 0.00049 0.00049 A3 -0.00210 0.00049 0.00049 0.00049 0.00049 A4 -0.00210 0.00049 0.00049 0.00049 0.00049 A5 0.00419 -0.00098 -0.00098 -0.00098 -0.00098 A6 0.00107 -0.00023 -0.00023 -0.00023 -0.00023 A7 0.00107 -0.00023 -0.00023 -0.00023 -0.00023 A8 0.00107 -0.00023 -0.00023 -0.00023 -0.00023 A9 0.00107 -0.00023 -0.00023 -0.00023 -0.00023 A10 0.00419 -0.00098 -0.00098 -0.00098 -0.00098 A1 A2 A3 A4 A5 A1 0.23725 A2 -0.01275 0.23725 A3 -0.01275 -0.01275 0.23725 A4 -0.01275 -0.01275 -0.01275 0.23725 A5 0.02549 0.02549 0.02549 0.02549 0.19902 A6 0.00610 0.00610 0.00610 0.00610 -0.01221 A7 0.00610 0.00610 0.00610 0.00610 -0.01221 A8 0.00610 0.00610 0.00610 0.00610 -0.01221 A9 0.00610 0.00610 0.00610 0.00610 -0.01221 A10 0.02549 0.02549 0.02549 0.02549 -0.05098 A6 A7 A8 A9 A10 A6 0.24708 A7 -0.00292 0.24708 A8 -0.00292 -0.00292 0.24708 A9 -0.00292 -0.00292 -0.00292 0.24708 A10 -0.01221 -0.01221 -0.01221 -0.01221 0.19902 Eigenvalues --- 0.08467 0.10353 0.10353 0.10353 0.10837 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.659431000.000001000.000001000.00000 RFO step: Lambda=-3.27830904D-08. Quartic linear search produced a step of 0.05542. Iteration 1 RMS(Cart)= 0.00008502 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08390 -0.00013 0.00000 -0.00019 -0.00020 3.08371 R2 4.57361 0.00002 0.00001 0.00015 0.00016 4.57377 R3 4.57361 0.00002 0.00001 0.00015 0.00016 4.57377 R4 4.57361 0.00002 0.00001 0.00015 0.00016 4.57377 R5 4.57361 0.00002 0.00001 0.00015 0.00016 4.57377 A1 1.82031 0.00001 0.00008 -0.00002 0.00006 1.82037 A2 1.82031 0.00001 0.00008 -0.00002 0.00006 1.82037 A3 1.82031 0.00001 0.00008 -0.00002 0.00006 1.82037 A4 1.82031 0.00001 0.00008 -0.00002 0.00006 1.82037 A5 2.64257 -0.00001 -0.00016 0.00004 -0.00012 2.64245 A6 1.50978 0.00000 -0.00004 0.00001 -0.00003 1.50975 A7 1.50978 0.00000 -0.00004 0.00001 -0.00003 1.50975 A8 1.50978 0.00000 -0.00004 0.00001 -0.00003 1.50975 A9 1.50978 0.00000 -0.00004 0.00001 -0.00003 1.50975 A10 2.64257 -0.00001 -0.00016 0.00004 -0.00012 2.64245 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.999321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6319 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.4202 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4202 -DE/DX = 0.0 ! ! R4 R(1,5) 2.4202 -DE/DX = 0.0 ! ! R5 R(1,6) 2.4202 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.296 -DE/DX = 0.0 ! ! A3 A(2,1,5) 104.296 -DE/DX = 0.0 ! ! A4 A(2,1,6) 104.296 -DE/DX = 0.0 ! ! A5 A(3,1,4) 151.408 -DE/DX = 0.0 ! ! A6 A(3,1,5) 86.5042 -DE/DX = 0.0 ! ! A7 A(3,1,6) 86.5042 -DE/DX = 0.0 ! ! A8 A(4,1,5) 86.5042 -DE/DX = 0.0 ! ! A9 A(4,1,6) 86.5042 -DE/DX = 0.0 ! ! A10 A(5,1,6) 151.408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 -0.001898 2 7 0 0.000000 0.000000 1.630033 3 17 0 2.345302 0.000000 -0.599534 4 17 0 -2.345302 0.000000 -0.599534 5 17 0 0.000000 2.345302 -0.599534 6 17 0 0.000000 -2.345302 -0.599534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ru 0.000000 2 N 1.631931 0.000000 3 Cl 2.420250 3.235956 0.000000 4 Cl 2.420250 3.235956 4.690603 0.000000 5 Cl 2.420250 3.235956 3.316758 3.316758 0.000000 6 Cl 2.420250 3.235956 3.316758 3.316758 4.690603 6 6 Cl 0.000000 Stoichiometry Cl4NRu(1-) Framework group C4V[C4(RuN),2SGV(Cl2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 0.000000 0.000000 0.245510 2 7 0 0.000000 0.000000 1.877441 3 17 0 0.000000 2.345302 -0.352126 4 17 0 0.000000 -2.345302 -0.352126 5 17 0 -2.345302 0.000000 -0.352126 6 17 0 2.345302 0.000000 -0.352126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1046167 1.1046167 0.6568684 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (B1) (A2) Virtual (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (A1) (B2) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33154 -2.90789 -1.82295 -1.76596 -1.76596 Alpha occ. eigenvalues -- -0.69531 -0.64254 -0.62720 -0.62720 -0.62549 Alpha occ. eigenvalues -- -0.31265 -0.31265 -0.31184 -0.26335 -0.25176 Alpha occ. eigenvalues -- -0.23999 -0.20351 -0.20351 -0.18160 -0.16020 Alpha occ. eigenvalues -- -0.16020 -0.15397 -0.14984 -0.14984 -0.13956 Alpha occ. eigenvalues -- -0.13097 Alpha virt. eigenvalues -- -0.01378 -0.01378 -0.00060 0.04126 0.14942 Alpha virt. eigenvalues -- 0.15673 0.15673 0.17552 0.30154 0.37559 Alpha virt. eigenvalues -- 0.37559 0.55740 0.55978 0.60279 0.60279 Alpha virt. eigenvalues -- 0.64065 0.65610 0.67665 0.67665 0.79371 Alpha virt. eigenvalues -- 0.83057 0.85946 0.85946 0.88310 0.91289 Alpha virt. eigenvalues -- 0.91289 0.96827 0.99847 0.99847 1.00186 Alpha virt. eigenvalues -- 1.00251 1.14418 4.70162 7.28756 8.87927 Alpha virt. eigenvalues -- 9.61407 9.61407 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O EIGENVALUES -- -14.33154 -2.90789 -1.82295 -1.76596 -1.76596 1 1 Ru 1S 0.00210 0.99073 -0.02338 0.00000 0.00000 2 2S 0.00154 -0.01243 0.00827 0.00000 0.00000 3 3S 0.00104 0.00121 0.00053 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.99878 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99878 6 4PZ 0.00047 0.02307 0.98572 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00397 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00397 9 5PZ 0.00264 0.00306 -0.00317 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00091 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00091 12 6PZ -0.00050 -0.00169 -0.00088 0.00000 0.00000 13 7D 0 -0.00025 0.01309 0.02357 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00819 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00819 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00074 0.00001 -0.00342 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -0.00112 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00112 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.99822 -0.00503 -0.02350 0.00000 0.00000 24 2S 0.01016 0.01022 0.04783 0.00000 0.00000 25 3S -0.00705 -0.00186 0.00775 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00982 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00982 28 4PZ -0.00152 -0.00984 -0.04676 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00123 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00123 31 5PZ 0.00185 0.00507 0.01164 0.00000 0.00000 32 3 Cl 1S 0.00004 0.00041 -0.00150 0.00000 0.00549 33 2S -0.00005 0.00215 -0.00189 0.00000 0.00359 34 3PX 0.00000 0.00000 0.00000 0.00029 0.00000 35 3PY 0.00006 -0.00053 0.00204 0.00000 -0.00613 36 3PZ 0.00002 0.00005 -0.00029 0.00000 0.00172 37 4PX 0.00000 0.00000 0.00000 0.00123 0.00000 38 4PY -0.00018 -0.00253 0.00080 0.00000 -0.00115 39 4PZ -0.00015 0.00073 0.00127 0.00000 0.00081 40 4 Cl 1S 0.00004 0.00041 -0.00150 0.00000 -0.00549 41 2S -0.00005 0.00215 -0.00189 0.00000 -0.00359 42 3PX 0.00000 0.00000 0.00000 0.00029 0.00000 43 3PY -0.00006 0.00053 -0.00204 0.00000 -0.00613 44 3PZ 0.00002 0.00005 -0.00029 0.00000 -0.00172 45 4PX 0.00000 0.00000 0.00000 0.00123 0.00000 46 4PY 0.00018 0.00253 -0.00080 0.00000 -0.00115 47 4PZ -0.00015 0.00073 0.00127 0.00000 -0.00081 48 5 Cl 1S 0.00004 0.00041 -0.00150 -0.00549 0.00000 49 2S -0.00005 0.00215 -0.00189 -0.00359 0.00000 50 3PX -0.00006 0.00053 -0.00204 -0.00613 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00029 52 3PZ 0.00002 0.00005 -0.00029 -0.00172 0.00000 53 4PX 0.00018 0.00253 -0.00080 -0.00115 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00123 55 4PZ -0.00015 0.00073 0.00127 -0.00081 0.00000 56 6 Cl 1S 0.00004 0.00041 -0.00150 0.00549 0.00000 57 2S -0.00005 0.00215 -0.00189 0.00359 0.00000 58 3PX 0.00006 -0.00053 0.00204 -0.00613 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00029 60 3PZ 0.00002 0.00005 -0.00029 0.00172 0.00000 61 4PX -0.00018 -0.00253 0.00080 -0.00115 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 0.00123 63 4PZ -0.00015 0.00073 0.00127 0.00081 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (B2)--O EIGENVALUES -- -0.69531 -0.64254 -0.62720 -0.62720 -0.62549 1 1 Ru 1S -0.06254 -0.00274 0.00000 0.00000 0.00000 2 2S 0.11446 0.07370 0.00000 0.00000 0.00000 3 3S -0.02585 0.02432 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.07354 0.00000 5 4PY 0.00000 0.00000 -0.07354 0.00000 0.00000 6 4PZ -0.23264 0.04822 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.05207 0.00000 8 5PY 0.00000 0.00000 0.05207 0.00000 0.00000 9 5PZ -0.02423 -0.04215 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00322 0.00000 11 6PY 0.00000 0.00000 -0.00322 0.00000 0.00000 12 6PZ 0.00859 0.00750 0.00000 0.00000 0.00000 13 7D 0 0.24283 -0.08153 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.04265 0.00000 15 7D-1 0.00000 0.00000 -0.04265 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.10386 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00704 -0.03917 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.01875 0.00000 20 8D-1 0.00000 0.00000 -0.01875 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.06259 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S -0.23078 0.02226 0.00000 0.00000 0.00000 24 2S 0.51494 -0.05404 0.00000 0.00000 0.00000 25 3S 0.47429 -0.01507 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00112 0.00000 27 4PY 0.00000 0.00000 -0.00112 0.00000 0.00000 28 4PZ -0.16004 0.01735 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00117 0.00000 30 5PY 0.00000 0.00000 -0.00117 0.00000 0.00000 31 5PZ -0.02491 -0.00211 0.00000 0.00000 0.00000 32 3 Cl 1S 0.02521 0.28780 0.42165 0.00000 0.29794 33 2S 0.01223 0.18867 0.28563 0.00000 0.19769 34 3PX 0.00000 0.00000 0.00000 -0.00742 0.00000 35 3PY -0.00560 -0.02695 -0.02758 0.00000 -0.02084 36 3PZ 0.00095 0.00668 0.00657 0.00000 0.00818 37 4PX 0.00000 0.00000 0.00000 0.00256 0.00000 38 4PY 0.00872 -0.00987 -0.01601 0.00000 -0.00396 39 4PZ -0.00215 0.00382 0.00623 0.00000 -0.00070 40 4 Cl 1S 0.02521 0.28780 -0.42165 0.00000 0.29794 41 2S 0.01223 0.18867 -0.28563 0.00000 0.19769 42 3PX 0.00000 0.00000 0.00000 -0.00742 0.00000 43 3PY 0.00560 0.02695 -0.02758 0.00000 0.02084 44 3PZ 0.00095 0.00668 -0.00657 0.00000 0.00818 45 4PX 0.00000 0.00000 0.00000 0.00256 0.00000 46 4PY -0.00872 0.00987 -0.01601 0.00000 0.00396 47 4PZ -0.00215 0.00382 -0.00623 0.00000 -0.00070 48 5 Cl 1S 0.02521 0.28780 0.00000 0.42165 -0.29794 49 2S 0.01223 0.18867 0.00000 0.28563 -0.19769 50 3PX 0.00560 0.02695 0.00000 0.02758 -0.02084 51 3PY 0.00000 0.00000 0.00742 0.00000 0.00000 52 3PZ 0.00095 0.00668 0.00000 0.00657 -0.00818 53 4PX -0.00872 0.00987 0.00000 0.01601 -0.00396 54 4PY 0.00000 0.00000 -0.00256 0.00000 0.00000 55 4PZ -0.00215 0.00382 0.00000 0.00623 0.00070 56 6 Cl 1S 0.02521 0.28780 0.00000 -0.42165 -0.29794 57 2S 0.01223 0.18867 0.00000 -0.28563 -0.19769 58 3PX -0.00560 -0.02695 0.00000 0.02758 0.02084 59 3PY 0.00000 0.00000 0.00742 0.00000 0.00000 60 3PZ 0.00095 0.00668 0.00000 -0.00657 -0.00818 61 4PX 0.00872 -0.00987 0.00000 0.01601 0.00396 62 4PY 0.00000 0.00000 -0.00256 0.00000 0.00000 63 4PZ -0.00215 0.00382 0.00000 -0.00623 0.00070 11 12 13 14 15 (E)--O (E)--O (A1)--O (B2)--O (B1)--O EIGENVALUES -- -0.31265 -0.31265 -0.31184 -0.26335 -0.25176 1 1 Ru 1S 0.00000 0.00000 -0.02055 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00719 0.00000 0.00000 3 3S 0.00000 0.00000 -0.06053 0.00000 0.00000 4 4PX -0.04516 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.04516 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.06383 0.00000 0.00000 7 5PX 0.04512 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.04512 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.06260 0.00000 0.00000 10 6PX 0.00589 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00589 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.02085 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.57699 0.00000 0.00000 14 7D+1 0.61532 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.61532 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.56515 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.65421 18 8D 0 0.00000 0.00000 0.08641 0.00000 0.00000 19 8D+1 0.17502 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.17502 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.20778 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.20636 23 2 N 1S 0.00000 0.00000 0.07076 0.00000 0.00000 24 2S 0.00000 0.00000 -0.14292 0.00000 0.00000 25 3S 0.00000 0.00000 -0.25883 0.00000 0.00000 26 4PX 0.44779 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.44779 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.48720 0.00000 0.00000 29 5PX 0.11260 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.11260 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.11400 0.00000 0.00000 32 3 Cl 1S 0.00000 0.02400 0.03473 0.05984 0.00000 33 2S 0.00000 0.02388 0.03982 0.09630 0.00000 34 3PX -0.01188 0.00000 0.00000 0.00000 0.14567 35 3PY 0.00000 0.06753 0.05341 0.16949 0.00000 36 3PZ 0.00000 0.05259 -0.04473 -0.06903 0.00000 37 4PX -0.01326 0.00000 0.00000 0.00000 0.13355 38 4PY 0.00000 0.05290 0.05130 0.13808 0.00000 39 4PZ 0.00000 0.03649 -0.03540 -0.05251 0.00000 40 4 Cl 1S 0.00000 -0.02400 0.03473 0.05984 0.00000 41 2S 0.00000 -0.02388 0.03982 0.09630 0.00000 42 3PX -0.01188 0.00000 0.00000 0.00000 -0.14567 43 3PY 0.00000 0.06753 -0.05341 -0.16949 0.00000 44 3PZ 0.00000 -0.05259 -0.04473 -0.06903 0.00000 45 4PX -0.01326 0.00000 0.00000 0.00000 -0.13355 46 4PY 0.00000 0.05290 -0.05130 -0.13808 0.00000 47 4PZ 0.00000 -0.03649 -0.03540 -0.05251 0.00000 48 5 Cl 1S -0.02400 0.00000 0.03473 -0.05984 0.00000 49 2S -0.02388 0.00000 0.03982 -0.09630 0.00000 50 3PX 0.06753 0.00000 -0.05341 0.16949 0.00000 51 3PY 0.00000 -0.01188 0.00000 0.00000 -0.14567 52 3PZ -0.05259 0.00000 -0.04473 0.06903 0.00000 53 4PX 0.05290 0.00000 -0.05130 0.13808 0.00000 54 4PY 0.00000 -0.01326 0.00000 0.00000 -0.13355 55 4PZ -0.03649 0.00000 -0.03540 0.05251 0.00000 56 6 Cl 1S 0.02400 0.00000 0.03473 -0.05984 0.00000 57 2S 0.02388 0.00000 0.03982 -0.09630 0.00000 58 3PX 0.06753 0.00000 0.05341 -0.16949 0.00000 59 3PY 0.00000 -0.01188 0.00000 0.00000 0.14567 60 3PZ 0.05259 0.00000 -0.04473 0.06903 0.00000 61 4PX 0.05290 0.00000 0.05130 -0.13808 0.00000 62 4PY 0.00000 -0.01326 0.00000 0.00000 0.13355 63 4PZ 0.03649 0.00000 -0.03540 0.05251 0.00000 16 17 18 19 20 (A1)--O (E)--O (E)--O (A1)--O (E)--O EIGENVALUES -- -0.23999 -0.20351 -0.20351 -0.18160 -0.16020 1 1 Ru 1S 0.00003 0.00000 0.00000 -0.00982 0.00000 2 2S 0.26074 0.00000 0.00000 0.04189 0.00000 3 3S 0.02855 0.00000 0.00000 -0.02990 0.00000 4 4PX 0.00000 0.15506 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.15506 0.00000 -0.01322 6 4PZ -0.01289 0.00000 0.00000 -0.10295 0.00000 7 5PX 0.00000 -0.20857 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.20857 0.00000 -0.00198 9 5PZ -0.13991 0.00000 0.00000 0.09661 0.00000 10 6PX 0.00000 0.04832 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.04832 0.00000 -0.01965 12 6PZ 0.02695 0.00000 0.00000 0.04491 0.00000 13 7D 0 0.00452 0.00000 0.00000 0.00398 0.00000 14 7D+1 0.00000 0.06050 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.06050 0.00000 -0.09178 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.06209 0.00000 0.00000 -0.04699 0.00000 19 8D+1 0.00000 0.02966 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.02966 0.00000 0.02141 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.03057 0.00000 0.00000 0.01657 0.00000 24 2S -0.08719 0.00000 0.00000 -0.03859 0.00000 25 3S -0.01064 0.00000 0.00000 -0.05432 0.00000 26 4PX 0.00000 -0.21228 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.21228 0.00000 -0.16254 28 4PZ -0.25333 0.00000 0.00000 -0.18123 0.00000 29 5PX 0.00000 -0.08573 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 -0.08573 0.00000 -0.06525 31 5PZ -0.12003 0.00000 0.00000 -0.10136 0.00000 32 3 Cl 1S -0.06356 0.00000 0.05514 0.00275 0.00267 33 2S -0.08391 0.00000 0.09459 0.00770 0.01111 34 3PX 0.00000 -0.14607 0.00000 0.00000 0.00000 35 3PY -0.20651 0.00000 0.28976 0.06234 -0.00923 36 3PZ 0.03403 0.00000 -0.06708 0.23360 0.34141 37 4PX 0.00000 -0.13409 0.00000 0.00000 0.00000 38 4PY -0.19446 0.00000 0.28608 0.07391 -0.01805 39 4PZ 0.03712 0.00000 -0.06550 0.23975 0.37694 40 4 Cl 1S -0.06356 0.00000 -0.05514 0.00275 -0.00267 41 2S -0.08391 0.00000 -0.09459 0.00770 -0.01111 42 3PX 0.00000 -0.14607 0.00000 0.00000 0.00000 43 3PY 0.20651 0.00000 0.28976 -0.06234 -0.00923 44 3PZ 0.03403 0.00000 0.06708 0.23360 -0.34141 45 4PX 0.00000 -0.13409 0.00000 0.00000 0.00000 46 4PY 0.19446 0.00000 0.28608 -0.07391 -0.01805 47 4PZ 0.03712 0.00000 0.06550 0.23975 -0.37694 48 5 Cl 1S -0.06356 -0.05514 0.00000 0.00275 0.00000 49 2S -0.08391 -0.09459 0.00000 0.00770 0.00000 50 3PX 0.20651 0.28976 0.00000 -0.06234 0.00000 51 3PY 0.00000 0.00000 -0.14607 0.00000 -0.12663 52 3PZ 0.03403 0.06708 0.00000 0.23360 0.00000 53 4PX 0.19446 0.28608 0.00000 -0.07391 0.00000 54 4PY 0.00000 0.00000 -0.13409 0.00000 -0.13726 55 4PZ 0.03712 0.06550 0.00000 0.23975 0.00000 56 6 Cl 1S -0.06356 0.05514 0.00000 0.00275 0.00000 57 2S -0.08391 0.09459 0.00000 0.00770 0.00000 58 3PX -0.20651 0.28976 0.00000 0.06234 0.00000 59 3PY 0.00000 0.00000 -0.14607 0.00000 -0.12663 60 3PZ 0.03403 -0.06708 0.00000 0.23360 0.00000 61 4PX -0.19446 0.28608 0.00000 0.07391 0.00000 62 4PY 0.00000 0.00000 -0.13409 0.00000 -0.13726 63 4PZ 0.03712 -0.06550 0.00000 0.23975 0.00000 21 22 23 24 25 (E)--O (B2)--O (E)--O (E)--O (B1)--O EIGENVALUES -- -0.16020 -0.15397 -0.14984 -0.14984 -0.13956 1 1 Ru 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.01322 0.00000 0.00000 0.03903 0.00000 5 4PY 0.00000 0.00000 0.03903 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00198 0.00000 0.00000 -0.00324 0.00000 8 5PY 0.00000 0.00000 -0.00324 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.01965 0.00000 0.00000 0.07765 0.00000 11 6PY 0.00000 0.00000 0.07765 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.09178 0.00000 0.00000 0.00595 0.00000 15 7D-1 0.00000 0.00000 0.00595 0.00000 0.00000 16 7D+2 0.00000 0.03341 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.61178 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 -0.02141 0.00000 0.00000 0.01947 0.00000 20 8D-1 0.00000 0.00000 0.01947 0.00000 0.00000 21 8D+2 0.00000 -0.02167 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.13635 23 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 4PX 0.16254 0.00000 0.00000 -0.14414 0.00000 27 4PY 0.00000 0.00000 -0.14414 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.06525 0.00000 0.00000 -0.08196 0.00000 30 5PY 0.00000 0.00000 -0.08196 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00000 -0.00409 -0.01388 0.00000 0.00000 33 2S 0.00000 -0.00875 -0.02436 0.00000 0.00000 34 3PX 0.12663 0.00000 0.00000 0.31716 -0.20569 35 3PY 0.00000 0.09743 0.16506 0.00000 0.00000 36 3PZ 0.00000 0.24911 0.10893 0.00000 0.00000 37 4PX 0.13726 0.00000 0.00000 0.34064 -0.24487 38 4PY 0.00000 0.11482 0.17789 0.00000 0.00000 39 4PZ 0.00000 0.26930 0.11409 0.00000 0.00000 40 4 Cl 1S 0.00000 -0.00409 0.01388 0.00000 0.00000 41 2S 0.00000 -0.00875 0.02436 0.00000 0.00000 42 3PX 0.12663 0.00000 0.00000 0.31716 0.20569 43 3PY 0.00000 -0.09743 0.16506 0.00000 0.00000 44 3PZ 0.00000 0.24911 -0.10893 0.00000 0.00000 45 4PX 0.13726 0.00000 0.00000 0.34064 0.24487 46 4PY 0.00000 -0.11482 0.17789 0.00000 0.00000 47 4PZ 0.00000 0.26930 -0.11409 0.00000 0.00000 48 5 Cl 1S 0.00267 0.00409 0.00000 0.01388 0.00000 49 2S 0.01111 0.00875 0.00000 0.02436 0.00000 50 3PX 0.00923 0.09743 0.00000 0.16506 0.00000 51 3PY 0.00000 0.00000 0.31716 0.00000 0.20569 52 3PZ 0.34141 -0.24911 0.00000 -0.10893 0.00000 53 4PX 0.01805 0.11482 0.00000 0.17789 0.00000 54 4PY 0.00000 0.00000 0.34064 0.00000 0.24487 55 4PZ 0.37694 -0.26930 0.00000 -0.11409 0.00000 56 6 Cl 1S -0.00267 0.00409 0.00000 -0.01388 0.00000 57 2S -0.01111 0.00875 0.00000 -0.02436 0.00000 58 3PX 0.00923 -0.09743 0.00000 0.16506 0.00000 59 3PY 0.00000 0.00000 0.31716 0.00000 -0.20569 60 3PZ -0.34141 -0.24911 0.00000 0.10893 0.00000 61 4PX 0.01805 -0.11482 0.00000 0.17789 0.00000 62 4PY 0.00000 0.00000 0.34064 0.00000 -0.24487 63 4PZ -0.37694 -0.26930 0.00000 0.11409 0.00000 26 27 28 29 30 (A2)--O (E)--V (E)--V (B2)--V (A1)--V EIGENVALUES -- -0.13097 -0.01378 -0.01378 -0.00060 0.04126 1 1 Ru 1S 0.00000 0.00000 0.00000 0.00000 -0.00493 2 2S 0.00000 0.00000 0.00000 0.00000 -0.20151 3 3S 0.00000 0.00000 0.00000 0.00000 0.10960 4 4PX 0.00000 0.02139 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.02139 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.26297 7 5PX 0.00000 -0.01057 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.01057 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24457 10 6PX 0.00000 -0.09094 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.09094 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.16260 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.61354 14 7D+1 0.00000 0.67736 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.67736 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.72304 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.26397 19 8D+1 0.00000 0.21083 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.21083 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.26547 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.02502 24 2S 0.00000 0.00000 0.00000 0.00000 -0.04723 25 3S 0.00000 0.00000 0.00000 0.00000 -0.22938 26 4PX 0.00000 -0.54319 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.54319 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.45859 29 5PX 0.00000 -0.35492 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 -0.35492 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.35049 32 3 Cl 1S 0.00000 0.00000 0.03407 0.05117 0.02470 33 2S 0.00000 0.00000 0.07646 0.10291 0.03612 34 3PX 0.28069 0.01552 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.13035 -0.19074 -0.06590 36 3PZ 0.00000 0.00000 -0.02909 0.06877 0.09540 37 4PX 0.29584 0.03466 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00000 -0.18095 -0.28496 -0.10568 39 4PZ 0.00000 0.00000 -0.04484 0.10268 0.13210 40 4 Cl 1S 0.00000 0.00000 -0.03407 0.05117 0.02470 41 2S 0.00000 0.00000 -0.07646 0.10291 0.03612 42 3PX -0.28069 0.01552 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 -0.13035 0.19074 0.06590 44 3PZ 0.00000 0.00000 0.02909 0.06877 0.09540 45 4PX -0.29584 0.03466 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.18095 0.28496 0.10568 47 4PZ 0.00000 0.00000 0.04484 0.10268 0.13210 48 5 Cl 1S 0.00000 -0.03407 0.00000 -0.05117 0.02470 49 2S 0.00000 -0.07646 0.00000 -0.10291 0.03612 50 3PX 0.00000 -0.13035 0.00000 -0.19074 0.06590 51 3PY 0.28069 0.00000 0.01552 0.00000 0.00000 52 3PZ 0.00000 0.02909 0.00000 -0.06877 0.09540 53 4PX 0.00000 -0.18095 0.00000 -0.28496 0.10568 54 4PY 0.29584 0.00000 0.03466 0.00000 0.00000 55 4PZ 0.00000 0.04484 0.00000 -0.10268 0.13210 56 6 Cl 1S 0.00000 0.03407 0.00000 -0.05117 0.02470 57 2S 0.00000 0.07646 0.00000 -0.10291 0.03612 58 3PX 0.00000 -0.13035 0.00000 0.19074 -0.06590 59 3PY -0.28069 0.00000 0.01552 0.00000 0.00000 60 3PZ 0.00000 -0.02909 0.00000 -0.06877 0.09540 61 4PX 0.00000 -0.18095 0.00000 0.28496 -0.10568 62 4PY -0.29584 0.00000 0.03466 0.00000 0.00000 63 4PZ 0.00000 -0.04484 0.00000 -0.10268 0.13210 31 32 33 34 35 (A1)--V (E)--V (E)--V (A1)--V (A1)--V EIGENVALUES -- 0.14942 0.15673 0.15673 0.17552 0.30154 1 1 Ru 1S -0.01433 0.00000 0.00000 0.03210 -0.07397 2 2S -0.00807 0.00000 0.00000 0.32855 -0.28894 3 3S -0.23018 0.00000 0.00000 1.62483 0.61968 4 4PX 0.00000 -0.01855 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.01855 0.00000 0.00000 6 4PZ -0.06785 0.00000 0.00000 0.11014 0.01864 7 5PX 0.00000 -0.42236 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.42236 0.00000 0.00000 9 5PZ -0.41369 0.00000 0.00000 -0.05097 2.15359 10 6PX 0.00000 1.38593 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 1.38593 0.00000 0.00000 12 6PZ 1.27993 0.00000 0.00000 0.12586 -0.68585 13 7D 0 0.00992 0.00000 0.00000 -0.04473 0.29475 14 7D+1 0.00000 0.04815 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.04815 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.13797 0.00000 0.00000 0.12222 0.33237 19 8D+1 0.00000 0.03083 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.03083 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.01792 0.00000 0.00000 0.05655 0.06988 24 2S -0.06796 0.00000 0.00000 -0.10658 -0.06600 25 3S 0.10358 0.00000 0.00000 -0.62179 -1.38589 26 4PX 0.00000 -0.13000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.13000 0.00000 0.00000 28 4PZ -0.11368 0.00000 0.00000 -0.00177 -0.01628 29 5PX 0.00000 -0.03575 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 -0.03575 0.00000 0.00000 31 5PZ -0.14395 0.00000 0.00000 0.16654 0.43180 32 3 Cl 1S 0.03008 0.00000 -0.08044 -0.11767 0.02439 33 2S 0.07554 0.00000 -0.21829 -0.32789 0.10210 34 3PX 0.00000 -0.06995 0.00000 0.00000 0.00000 35 3PY -0.01968 0.00000 -0.04869 0.08092 -0.09770 36 3PZ -0.07368 0.00000 -0.01675 -0.01638 -0.04646 37 4PX 0.00000 -0.10989 0.00000 0.00000 0.00000 38 4PY 0.00509 0.00000 -0.15806 0.23345 -0.21842 39 4PZ -0.11978 0.00000 0.00390 -0.05020 -0.11539 40 4 Cl 1S 0.03008 0.00000 0.08044 -0.11767 0.02439 41 2S 0.07554 0.00000 0.21829 -0.32789 0.10210 42 3PX 0.00000 -0.06995 0.00000 0.00000 0.00000 43 3PY 0.01968 0.00000 -0.04869 -0.08092 0.09770 44 3PZ -0.07368 0.00000 0.01675 -0.01638 -0.04646 45 4PX 0.00000 -0.10989 0.00000 0.00000 0.00000 46 4PY -0.00509 0.00000 -0.15806 -0.23345 0.21842 47 4PZ -0.11978 0.00000 -0.00390 -0.05020 -0.11539 48 5 Cl 1S 0.03008 0.08044 0.00000 -0.11767 0.02439 49 2S 0.07554 0.21829 0.00000 -0.32789 0.10210 50 3PX 0.01968 -0.04869 0.00000 -0.08092 0.09770 51 3PY 0.00000 0.00000 -0.06995 0.00000 0.00000 52 3PZ -0.07368 0.01675 0.00000 -0.01638 -0.04646 53 4PX -0.00509 -0.15806 0.00000 -0.23345 0.21842 54 4PY 0.00000 0.00000 -0.10989 0.00000 0.00000 55 4PZ -0.11978 -0.00390 0.00000 -0.05020 -0.11539 56 6 Cl 1S 0.03008 -0.08044 0.00000 -0.11767 0.02439 57 2S 0.07554 -0.21829 0.00000 -0.32789 0.10210 58 3PX -0.01968 -0.04869 0.00000 0.08092 -0.09770 59 3PY 0.00000 0.00000 -0.06995 0.00000 0.00000 60 3PZ -0.07368 -0.01675 0.00000 -0.01638 -0.04646 61 4PX 0.00509 -0.15806 0.00000 0.23345 -0.21842 62 4PY 0.00000 0.00000 -0.10989 0.00000 0.00000 63 4PZ -0.11978 0.00390 0.00000 -0.05020 -0.11539 36 37 38 39 40 (E)--V (E)--V (A1)--V (B1)--V (E)--V EIGENVALUES -- 0.37559 0.37559 0.55740 0.55978 0.60279 1 1 Ru 1S 0.00000 0.00000 -0.23905 0.00000 0.00000 2 2S 0.00000 0.00000 -0.62616 0.00000 0.00000 3 3S 0.00000 0.00000 0.37586 0.00000 0.00000 4 4PX -0.14550 0.00000 0.00000 0.00000 0.01524 5 4PY 0.00000 -0.14550 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.08809 0.00000 0.00000 7 5PX 2.56343 0.00000 0.00000 0.00000 -0.91935 8 5PY 0.00000 2.56343 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.28508 0.00000 0.00000 10 6PX -0.62847 0.00000 0.00000 0.00000 0.14204 11 6PY 0.00000 -0.62847 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.11669 0.00000 0.00000 13 7D 0 0.00000 0.00000 -0.51463 0.00000 0.00000 14 7D+1 -0.04848 0.00000 0.00000 0.00000 -0.58535 15 7D-1 0.00000 -0.04848 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 -0.66145 0.00000 18 8D 0 0.00000 0.00000 0.63803 0.00000 0.00000 19 8D+1 0.04712 0.00000 0.00000 0.00000 1.41388 20 8D-1 0.00000 0.04712 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 1.28035 0.00000 23 2 N 1S 0.00000 0.00000 -0.02698 0.00000 0.00000 24 2S 0.00000 0.00000 0.25563 0.00000 0.00000 25 3S 0.00000 0.00000 -0.60532 0.00000 0.00000 26 4PX -0.30462 0.00000 0.00000 0.00000 -0.31746 27 4PY 0.00000 -0.30462 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.80737 0.00000 0.00000 29 5PX -0.35129 0.00000 0.00000 0.00000 -0.07217 30 5PY 0.00000 -0.35129 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.80993 0.00000 0.00000 32 3 Cl 1S 0.00000 -0.16207 0.03894 0.00000 0.00000 33 2S 0.00000 -0.69556 0.09174 0.00000 0.00000 34 3PX -0.07579 0.00000 0.00000 -0.12976 0.06067 35 3PY 0.00000 0.10482 -0.10536 0.00000 0.00000 36 3PZ 0.00000 -0.06944 0.11720 0.00000 0.00000 37 4PX -0.22874 0.00000 0.00000 -0.19365 0.11736 38 4PY 0.00000 0.58414 -0.09641 0.00000 0.00000 39 4PZ 0.00000 -0.21044 0.01857 0.00000 0.00000 40 4 Cl 1S 0.00000 0.16207 0.03894 0.00000 0.00000 41 2S 0.00000 0.69556 0.09174 0.00000 0.00000 42 3PX -0.07579 0.00000 0.00000 0.12976 0.06067 43 3PY 0.00000 0.10482 0.10536 0.00000 0.00000 44 3PZ 0.00000 0.06944 0.11720 0.00000 0.00000 45 4PX -0.22874 0.00000 0.00000 0.19365 0.11736 46 4PY 0.00000 0.58414 0.09641 0.00000 0.00000 47 4PZ 0.00000 0.21044 0.01857 0.00000 0.00000 48 5 Cl 1S 0.16207 0.00000 0.03894 0.00000 -0.10172 49 2S 0.69556 0.00000 0.09174 0.00000 -0.46234 50 3PX 0.10482 0.00000 0.10536 0.00000 -0.01341 51 3PY 0.00000 -0.07579 0.00000 0.12976 0.00000 52 3PZ 0.06944 0.00000 0.11720 0.00000 0.22370 53 4PX 0.58414 0.00000 0.09641 0.00000 -0.48120 54 4PY 0.00000 -0.22874 0.00000 0.19365 0.00000 55 4PZ 0.21044 0.00000 0.01857 0.00000 -0.02608 56 6 Cl 1S -0.16207 0.00000 0.03894 0.00000 0.10172 57 2S -0.69556 0.00000 0.09174 0.00000 0.46234 58 3PX 0.10482 0.00000 -0.10536 0.00000 -0.01341 59 3PY 0.00000 -0.07579 0.00000 -0.12976 0.00000 60 3PZ -0.06944 0.00000 0.11720 0.00000 -0.22370 61 4PX 0.58414 0.00000 -0.09641 0.00000 -0.48120 62 4PY 0.00000 -0.22874 0.00000 -0.19365 0.00000 63 4PZ -0.21044 0.00000 0.01857 0.00000 0.02608 41 42 43 44 45 (E)--V (A1)--V (B2)--V (E)--V (E)--V EIGENVALUES -- 0.60279 0.64065 0.65610 0.67665 0.67665 1 1 Ru 1S 0.00000 0.02043 0.00000 0.00000 0.00000 2 2S 0.00000 -0.05714 0.00000 0.00000 0.00000 3 3S 0.00000 -0.70382 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.06237 0.00000 5 4PY 0.01524 0.00000 0.00000 0.00000 -0.06237 6 4PZ 0.00000 0.11376 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -1.07416 0.00000 8 5PY -0.91935 0.00000 0.00000 0.00000 -1.07416 9 5PZ 0.00000 1.82753 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.01090 0.00000 11 6PY 0.14204 0.00000 0.00000 0.00000 -0.01090 12 6PZ 0.00000 -0.31959 0.00000 0.00000 0.00000 13 7D 0 0.00000 -0.39434 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.22890 0.00000 15 7D-1 -0.58535 0.00000 0.00000 0.00000 0.22890 16 7D+2 0.00000 0.00000 -0.58554 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 2.09221 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -0.99260 0.00000 20 8D-1 1.41388 0.00000 0.00000 0.00000 -0.99260 21 8D+2 0.00000 0.00000 2.19996 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.02611 0.00000 0.00000 0.00000 24 2S 0.00000 -0.16800 0.00000 0.00000 0.00000 25 3S 0.00000 -1.69640 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.77020 0.00000 27 4PY -0.31746 0.00000 0.00000 0.00000 -0.77020 28 4PZ 0.00000 0.25773 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 1.86411 0.00000 30 5PY -0.07217 0.00000 0.00000 0.00000 1.86411 31 5PZ 0.00000 -0.18192 0.00000 0.00000 0.00000 32 3 Cl 1S 0.10172 0.11180 0.13895 0.00000 0.04632 33 2S 0.46234 0.54215 0.61734 0.00000 0.18285 34 3PX 0.00000 0.00000 0.00000 0.15531 0.00000 35 3PY -0.01341 0.24822 0.22688 0.00000 0.00723 36 3PZ -0.22370 -0.11655 0.02146 0.00000 -0.08825 37 4PX 0.00000 0.00000 0.00000 -0.06227 0.00000 38 4PY -0.48120 -0.67510 -0.83773 0.00000 -0.00978 39 4PZ 0.02608 0.22332 0.26280 0.00000 0.26426 40 4 Cl 1S -0.10172 0.11180 0.13895 0.00000 -0.04632 41 2S -0.46234 0.54215 0.61734 0.00000 -0.18285 42 3PX 0.00000 0.00000 0.00000 0.15531 0.00000 43 3PY -0.01341 -0.24822 -0.22688 0.00000 0.00723 44 3PZ 0.22370 -0.11655 0.02146 0.00000 0.08825 45 4PX 0.00000 0.00000 0.00000 -0.06227 0.00000 46 4PY -0.48120 0.67510 0.83773 0.00000 -0.00978 47 4PZ -0.02608 0.22332 0.26280 0.00000 -0.26426 48 5 Cl 1S 0.00000 0.11180 -0.13895 -0.04632 0.00000 49 2S 0.00000 0.54215 -0.61734 -0.18285 0.00000 50 3PX 0.00000 -0.24822 0.22688 0.00723 0.00000 51 3PY 0.06067 0.00000 0.00000 0.00000 0.15531 52 3PZ 0.00000 -0.11655 -0.02146 0.08825 0.00000 53 4PX 0.00000 0.67510 -0.83773 -0.00978 0.00000 54 4PY 0.11736 0.00000 0.00000 0.00000 -0.06227 55 4PZ 0.00000 0.22332 -0.26280 -0.26426 0.00000 56 6 Cl 1S 0.00000 0.11180 -0.13895 0.04632 0.00000 57 2S 0.00000 0.54215 -0.61734 0.18285 0.00000 58 3PX 0.00000 0.24822 -0.22688 0.00723 0.00000 59 3PY 0.06067 0.00000 0.00000 0.00000 0.15531 60 3PZ 0.00000 -0.11655 -0.02146 -0.08825 0.00000 61 4PX 0.00000 -0.67510 0.83773 -0.00978 0.00000 62 4PY 0.11736 0.00000 0.00000 0.00000 -0.06227 63 4PZ 0.00000 0.22332 -0.26280 0.26426 0.00000 46 47 48 49 50 (B1)--V (A1)--V (E)--V (E)--V (B2)--V EIGENVALUES -- 0.79371 0.83057 0.85946 0.85946 0.88310 1 1 Ru 1S 0.00000 0.08408 0.00000 0.00000 0.00000 2 2S 0.00000 0.08834 0.00000 0.00000 0.00000 3 3S 0.00000 -0.44123 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.07394 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.07394 0.00000 6 4PZ 0.00000 0.01491 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 1.28682 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 1.28682 0.00000 9 5PZ 0.00000 -0.12561 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 -0.20654 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 -0.20654 0.00000 12 6PZ 0.00000 -0.06791 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.18675 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.05080 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.05080 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.05552 17 7D-2 0.14009 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.67204 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.34942 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 -0.34942 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.19713 22 8D-2 -0.59481 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.04356 0.00000 0.00000 0.00000 24 2S 0.00000 -0.49793 0.00000 0.00000 0.00000 25 3S 0.00000 1.00305 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.20004 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.20004 0.00000 28 4PZ 0.00000 -0.32859 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 -0.40414 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 -0.40414 0.00000 31 5PZ 0.00000 0.52373 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00000 0.01163 0.00000 -0.09178 0.02353 33 2S 0.00000 -0.03666 0.00000 -0.39293 0.05439 34 3PX -0.57671 0.00000 0.52381 0.00000 0.00000 35 3PY 0.00000 0.46639 0.00000 -0.55056 0.08550 36 3PZ 0.00000 0.18643 0.00000 -0.34577 -0.59982 37 4PX 0.64582 0.00000 -0.63829 0.00000 0.00000 38 4PY 0.00000 -0.40033 0.00000 0.88516 -0.15734 39 4PZ 0.00000 -0.22391 0.00000 0.29887 0.63743 40 4 Cl 1S 0.00000 0.01163 0.00000 0.09178 0.02353 41 2S 0.00000 -0.03666 0.00000 0.39293 0.05439 42 3PX 0.57671 0.00000 0.52381 0.00000 0.00000 43 3PY 0.00000 -0.46639 0.00000 -0.55056 -0.08550 44 3PZ 0.00000 0.18643 0.00000 0.34577 -0.59982 45 4PX -0.64582 0.00000 -0.63829 0.00000 0.00000 46 4PY 0.00000 0.40033 0.00000 0.88516 0.15734 47 4PZ 0.00000 -0.22391 0.00000 -0.29887 0.63743 48 5 Cl 1S 0.00000 0.01163 0.09178 0.00000 -0.02353 49 2S 0.00000 -0.03666 0.39293 0.00000 -0.05439 50 3PX 0.00000 -0.46639 -0.55056 0.00000 0.08550 51 3PY 0.57671 0.00000 0.00000 0.52381 0.00000 52 3PZ 0.00000 0.18643 0.34577 0.00000 0.59982 53 4PX 0.00000 0.40033 0.88516 0.00000 -0.15734 54 4PY -0.64582 0.00000 0.00000 -0.63829 0.00000 55 4PZ 0.00000 -0.22391 -0.29887 0.00000 -0.63743 56 6 Cl 1S 0.00000 0.01163 -0.09178 0.00000 -0.02353 57 2S 0.00000 -0.03666 -0.39293 0.00000 -0.05439 58 3PX 0.00000 0.46639 -0.55056 0.00000 -0.08550 59 3PY -0.57671 0.00000 0.00000 0.52381 0.00000 60 3PZ 0.00000 0.18643 -0.34577 0.00000 0.59982 61 4PX 0.00000 -0.40033 0.88516 0.00000 0.15734 62 4PY 0.64582 0.00000 0.00000 -0.63829 0.00000 63 4PZ 0.00000 -0.22391 0.29887 0.00000 -0.63743 51 52 53 54 55 (E)--V (E)--V (A1)--V (E)--V (E)--V EIGENVALUES -- 0.91289 0.91289 0.96827 0.99847 0.99847 1 1 Ru 1S 0.00000 0.00000 0.03329 0.00000 0.00000 2 2S 0.00000 0.00000 0.11648 0.00000 0.00000 3 3S 0.00000 0.00000 0.04537 0.00000 0.00000 4 4PX 0.05574 0.00000 0.00000 0.11284 0.00000 5 4PY 0.00000 -0.05574 0.00000 0.00000 0.11284 6 4PZ 0.00000 0.00000 -0.05831 0.00000 0.00000 7 5PX 0.70434 0.00000 0.00000 0.23122 0.00000 8 5PY 0.00000 -0.70434 0.00000 0.00000 0.23122 9 5PZ 0.00000 0.00000 0.82499 0.00000 0.00000 10 6PX -0.09206 0.00000 0.00000 -0.48495 0.00000 11 6PY 0.00000 0.09206 0.00000 0.00000 -0.48495 12 6PZ 0.00000 0.00000 0.25526 0.00000 0.00000 13 7D 0 0.00000 0.00000 -0.09120 0.00000 0.00000 14 7D+1 -0.15660 0.00000 0.00000 -0.05449 0.00000 15 7D-1 0.00000 0.15660 0.00000 0.00000 -0.05449 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.52960 0.00000 0.00000 19 8D+1 0.48936 0.00000 0.00000 -0.11063 0.00000 20 8D-1 0.00000 -0.48936 0.00000 0.00000 -0.11063 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.01385 0.00000 0.00000 24 2S 0.00000 0.00000 -0.05651 0.00000 0.00000 25 3S 0.00000 0.00000 -0.70735 0.00000 0.00000 26 4PX -0.12219 0.00000 0.00000 -0.15364 0.00000 27 4PY 0.00000 0.12219 0.00000 0.00000 -0.15364 28 4PZ 0.00000 0.00000 0.37030 0.00000 0.00000 29 5PX -0.18755 0.00000 0.00000 0.34564 0.00000 30 5PY 0.00000 0.18755 0.00000 0.00000 0.34564 31 5PZ 0.00000 0.00000 -0.59156 0.00000 0.00000 32 3 Cl 1S 0.00000 0.04374 0.01364 0.00000 -0.03785 33 2S 0.00000 0.12108 0.13073 0.00000 0.02398 34 3PX 0.35462 0.00000 0.00000 -0.56552 0.00000 35 3PY 0.00000 0.19560 -0.10828 0.00000 -0.67857 36 3PZ 0.00000 -0.74456 0.55943 0.00000 0.08995 37 4PX -0.40402 0.00000 0.00000 0.65074 0.00000 38 4PY 0.00000 -0.25467 0.01493 0.00000 0.85417 39 4PZ 0.00000 0.89915 -0.65053 0.00000 -0.10456 40 4 Cl 1S 0.00000 -0.04374 0.01364 0.00000 0.03785 41 2S 0.00000 -0.12108 0.13073 0.00000 -0.02398 42 3PX 0.35462 0.00000 0.00000 -0.56552 0.00000 43 3PY 0.00000 0.19560 0.10828 0.00000 -0.67857 44 3PZ 0.00000 0.74456 0.55943 0.00000 -0.08995 45 4PX -0.40402 0.00000 0.00000 0.65074 0.00000 46 4PY 0.00000 -0.25467 -0.01493 0.00000 0.85417 47 4PZ 0.00000 -0.89915 -0.65053 0.00000 0.10456 48 5 Cl 1S 0.04374 0.00000 0.01364 0.03785 0.00000 49 2S 0.12108 0.00000 0.13073 -0.02398 0.00000 50 3PX -0.19560 0.00000 0.10828 -0.67857 0.00000 51 3PY 0.00000 -0.35462 0.00000 0.00000 -0.56552 52 3PZ -0.74456 0.00000 0.55943 -0.08995 0.00000 53 4PX 0.25467 0.00000 -0.01493 0.85417 0.00000 54 4PY 0.00000 0.40402 0.00000 0.00000 0.65074 55 4PZ 0.89915 0.00000 -0.65053 0.10456 0.00000 56 6 Cl 1S -0.04374 0.00000 0.01364 -0.03785 0.00000 57 2S -0.12108 0.00000 0.13073 0.02398 0.00000 58 3PX -0.19560 0.00000 -0.10828 -0.67857 0.00000 59 3PY 0.00000 -0.35462 0.00000 0.00000 -0.56552 60 3PZ 0.74456 0.00000 0.55943 0.08995 0.00000 61 4PX 0.25467 0.00000 0.01493 0.85417 0.00000 62 4PY 0.00000 0.40402 0.00000 0.00000 0.65074 63 4PZ -0.89915 0.00000 -0.65053 -0.10456 0.00000 56 57 58 59 60 (A2)--V (B2)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 1.00186 1.00251 1.14418 4.70162 7.28756 1 1 Ru 1S 0.00000 0.00000 0.37572 -3.66168 0.00000 2 2S 0.00000 0.00000 0.52820 -3.41225 0.00000 3 3S 0.00000 0.00000 -0.94666 0.82608 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.20469 -0.49108 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -1.07643 -2.33996 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.02672 0.59359 0.00000 13 7D 0 0.00000 0.00000 -0.07491 0.01812 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 -0.42163 0.00000 0.00000 -0.06914 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 -0.19792 -1.03730 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.89084 0.00000 0.00000 1.29254 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.09019 -0.01150 0.00000 24 2S 0.00000 0.00000 -1.66168 -1.10242 0.00000 25 3S 0.00000 0.00000 2.60209 3.75377 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.11125 0.08246 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.05177 -1.54769 0.00000 32 3 Cl 1S 0.00000 -0.00279 0.01577 -0.14602 -1.05811 33 2S 0.00000 0.25003 0.00953 -0.06558 1.60070 34 3PX -0.62410 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.57727 -0.25321 0.09703 0.15235 36 3PZ 0.00000 -0.07922 -0.05761 -0.06145 -0.03963 37 4PX 0.70626 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.41864 0.38280 -0.12386 -0.62996 39 4PZ 0.00000 0.19085 0.13953 0.17712 0.21216 40 4 Cl 1S 0.00000 -0.00279 0.01577 -0.14602 -1.05811 41 2S 0.00000 0.25003 0.00953 -0.06558 1.60070 42 3PX 0.62410 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.57727 0.25321 -0.09703 -0.15235 44 3PZ 0.00000 -0.07922 -0.05761 -0.06145 -0.03963 45 4PX -0.70626 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.41864 -0.38280 0.12386 0.62996 47 4PZ 0.00000 0.19085 0.13953 0.17712 0.21216 48 5 Cl 1S 0.00000 0.00279 0.01577 -0.14602 1.05811 49 2S 0.00000 -0.25003 0.00953 -0.06558 -1.60070 50 3PX 0.00000 -0.57727 0.25321 -0.09703 0.15235 51 3PY -0.62410 0.00000 0.00000 0.00000 0.00000 52 3PZ 0.00000 0.07922 -0.05761 -0.06145 0.03963 53 4PX 0.00000 0.41864 -0.38280 0.12386 -0.62996 54 4PY 0.70626 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 -0.19085 0.13953 0.17712 -0.21216 56 6 Cl 1S 0.00000 0.00279 0.01577 -0.14602 1.05811 57 2S 0.00000 -0.25003 0.00953 -0.06558 -1.60070 58 3PX 0.00000 0.57727 -0.25321 0.09703 -0.15235 59 3PY 0.62410 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.07922 -0.05761 -0.06145 0.03963 61 4PX 0.00000 -0.41864 0.38280 -0.12386 0.62996 62 4PY -0.70626 0.00000 0.00000 0.00000 0.00000 63 4PZ 0.00000 -0.19085 0.13953 0.17712 -0.21216 61 62 63 (A1)--V (E)--V (E)--V EIGENVALUES -- 8.87927 9.61407 9.61407 1 1 Ru 1S -0.72449 0.00000 0.00000 2 2S -0.38735 0.00000 0.00000 3 3S 2.23147 0.00000 0.00000 4 4PX 0.00000 0.11266 0.00000 5 4PY 0.00000 0.00000 -0.11266 6 4PZ -0.17337 0.00000 0.00000 7 5PX 0.00000 2.82501 0.00000 8 5PY 0.00000 0.00000 -2.82501 9 5PZ -1.66522 0.00000 0.00000 10 6PX 0.00000 0.08631 0.00000 11 6PY 0.00000 0.00000 -0.08631 12 6PZ 0.15393 0.00000 0.00000 13 7D 0 0.12018 0.00000 0.00000 14 7D+1 0.00000 0.03333 0.00000 15 7D-1 0.00000 0.00000 -0.03333 16 7D+2 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 18 8D 0 -1.36680 0.00000 0.00000 19 8D+1 0.00000 -0.37474 0.00000 20 8D-1 0.00000 0.00000 0.37474 21 8D+2 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 23 2 N 1S -0.00239 0.00000 0.00000 24 2S -0.06248 0.00000 0.00000 25 3S 1.24917 0.00000 0.00000 26 4PX 0.00000 0.10751 0.00000 27 4PY 0.00000 0.00000 -0.10751 28 4PZ 0.01468 0.00000 0.00000 29 5PX 0.00000 -0.64031 0.00000 30 5PY 0.00000 0.00000 0.64031 31 5PZ -0.39763 0.00000 0.00000 32 3 Cl 1S 1.12091 0.00000 -1.66589 33 2S -2.02945 0.00000 2.99407 34 3PX 0.00000 0.05134 0.00000 35 3PY -0.07899 0.00000 0.24556 36 3PZ -0.00159 0.00000 -0.07794 37 4PX 0.00000 -0.33007 0.00000 38 4PY 0.54942 0.00000 -1.02329 39 4PZ -0.07119 0.00000 0.28751 40 4 Cl 1S 1.12091 0.00000 1.66589 41 2S -2.02945 0.00000 -2.99407 42 3PX 0.00000 0.05134 0.00000 43 3PY 0.07899 0.00000 0.24556 44 3PZ -0.00159 0.00000 0.07794 45 4PX 0.00000 -0.33007 0.00000 46 4PY -0.54942 0.00000 -1.02329 47 4PZ -0.07119 0.00000 -0.28751 48 5 Cl 1S 1.12091 -1.66589 0.00000 49 2S -2.02945 2.99407 0.00000 50 3PX 0.07899 -0.24556 0.00000 51 3PY 0.00000 0.00000 -0.05134 52 3PZ -0.00159 -0.07794 0.00000 53 4PX -0.54942 1.02329 0.00000 54 4PY 0.00000 0.00000 0.33007 55 4PZ -0.07119 0.28751 0.00000 56 6 Cl 1S 1.12091 1.66589 0.00000 57 2S -2.02945 -2.99407 0.00000 58 3PX -0.07899 -0.24556 0.00000 59 3PY 0.00000 0.00000 -0.05134 60 3PZ -0.00159 0.07794 0.00000 61 4PX 0.54942 1.02329 0.00000 62 4PY 0.00000 0.00000 0.33007 63 4PZ -0.07119 -0.28751 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 Ru 1S 1.97309 2 2S -0.04023 0.17710 3 3S 0.00855 0.01090 0.01327 4 4PX 0.00000 0.00000 0.00000 2.06151 5 4PY 0.00000 0.00000 0.00000 0.00000 2.06151 6 4PZ 0.03310 -0.04484 0.02862 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.08455 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.08455 9 5PZ 0.01015 -0.07585 -0.00697 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.02333 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.02333 12 6PZ -0.00444 0.02121 0.00129 0.00000 0.00000 13 7D 0 -0.02889 0.03803 -0.08630 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 -0.01130 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01130 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00135 -0.04500 -0.01274 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 -0.00513 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00513 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.02083 -0.03043 0.00724 0.00000 0.00000 24 2S -0.03942 0.06384 -0.01452 0.00000 0.00000 25 3S -0.05162 0.10013 0.00871 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.09345 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.09345 28 4PZ 0.02616 -0.17489 0.06440 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.03881 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.03881 31 5PZ 0.01930 -0.07539 0.01422 0.00000 0.00000 32 3 Cl 1S -0.00534 0.01474 0.00470 0.00000 -0.03728 33 2S -0.00001 -0.01316 -0.00153 0.00000 -0.00986 34 3PX 0.00000 0.00000 0.00000 -0.01663 0.00000 35 3PY -0.00373 -0.10844 -0.02300 0.00000 0.08870 36 3PZ -0.00278 0.03916 -0.00634 0.00000 -0.02361 37 4PX 0.00000 0.00000 0.00000 -0.00733 0.00000 38 4PY -0.00966 -0.09534 -0.02267 0.00000 0.09835 39 4PZ -0.00163 0.04002 -0.00763 0.00000 -0.02397 40 4 Cl 1S -0.00534 0.01474 0.00470 0.00000 0.03728 41 2S -0.00001 -0.01316 -0.00153 0.00000 0.00986 42 3PX 0.00000 0.00000 0.00000 -0.01663 0.00000 43 3PY 0.00373 0.10844 0.02300 0.00000 0.08870 44 3PZ -0.00278 0.03916 -0.00634 0.00000 0.02361 45 4PX 0.00000 0.00000 0.00000 -0.00733 0.00000 46 4PY 0.00966 0.09534 0.02267 0.00000 0.09835 47 4PZ -0.00163 0.04002 -0.00763 0.00000 0.02397 48 5 Cl 1S -0.00534 0.01474 0.00470 0.03728 0.00000 49 2S -0.00001 -0.01316 -0.00153 0.00986 0.00000 50 3PX 0.00373 0.10844 0.02300 0.08870 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.01663 52 3PZ -0.00278 0.03916 -0.00634 0.02361 0.00000 53 4PX 0.00966 0.09534 0.02267 0.09835 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 -0.00733 55 4PZ -0.00163 0.04002 -0.00763 0.02397 0.00000 56 6 Cl 1S -0.00534 0.01474 0.00470 -0.03728 0.00000 57 2S -0.00001 -0.01316 -0.00153 -0.00986 0.00000 58 3PX -0.00373 -0.10844 -0.02300 0.08870 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.01663 60 3PZ -0.00278 0.03916 -0.00634 -0.02361 0.00000 61 4PX -0.00966 -0.09534 -0.02267 0.09835 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 -0.00733 63 4PZ -0.00163 0.04002 -0.00763 -0.02397 0.00000 6 7 8 9 10 6 4PZ 2.08693 7 5PX 0.00000 0.09655 8 5PY 0.00000 0.00000 0.09655 9 5PZ -0.00718 0.00000 0.00000 0.07043 10 6PX 0.00000 -0.02039 0.00000 0.00000 0.01759 11 6PY 0.00000 0.00000 -0.02039 0.00000 0.00000 12 6PZ -0.01236 0.00000 0.00000 0.00269 0.00000 13 7D 0 -0.14837 0.00000 0.00000 -0.07770 0.00000 14 7D+1 0.00000 0.02611 0.00000 0.00000 0.01792 15 7D-1 0.00000 0.00000 0.02611 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00701 0.00000 0.00000 0.00115 0.00000 19 8D+1 0.00000 0.00127 0.00000 0.00000 0.00723 20 8D-1 0.00000 0.00000 0.00127 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.05067 0.00000 0.00000 0.00049 0.00000 24 2S -0.12159 0.00000 0.00000 0.01425 0.00000 25 3S -0.16244 0.00000 0.00000 0.00307 0.00000 26 4PX 0.00000 0.13034 0.00000 0.00000 -0.03121 27 4PY 0.00000 0.00000 0.13034 0.00000 0.00000 28 4PZ 0.08953 0.00000 0.00000 0.10339 0.00000 29 5PX 0.00000 0.04658 0.00000 0.00000 -0.01711 30 5PY 0.00000 0.00000 0.04658 0.00000 0.00000 31 5PZ 0.07309 0.00000 0.00000 0.02963 0.00000 32 3 Cl 1S 0.00973 0.00000 0.02312 -0.01150 0.00000 33 2S 0.00437 0.00000 -0.00747 0.00351 0.00000 34 3PX 0.00000 0.05908 0.00000 0.00000 0.03993 35 3PY -0.01033 0.00000 -0.11863 0.06567 0.00000 36 3PZ -0.04363 0.00000 0.03134 0.04060 0.00000 37 4PX 0.00000 0.05280 0.00000 0.00000 0.04520 38 4PY -0.02030 0.00000 -0.11730 0.06266 0.00000 39 4PZ -0.04191 0.00000 0.02903 0.04015 0.00000 40 4 Cl 1S 0.00973 0.00000 -0.02312 -0.01150 0.00000 41 2S 0.00437 0.00000 0.00747 0.00351 0.00000 42 3PX 0.00000 0.05908 0.00000 0.00000 0.03993 43 3PY 0.01033 0.00000 -0.11863 -0.06567 0.00000 44 3PZ -0.04363 0.00000 -0.03134 0.04060 0.00000 45 4PX 0.00000 0.05280 0.00000 0.00000 0.04520 46 4PY 0.02030 0.00000 -0.11730 -0.06266 0.00000 47 4PZ -0.04191 0.00000 -0.02903 0.04015 0.00000 48 5 Cl 1S 0.00973 -0.02312 0.00000 -0.01150 -0.00064 49 2S 0.00437 0.00747 0.00000 0.00351 -0.00337 50 3PX 0.01033 -0.11863 0.00000 -0.06567 0.05496 51 3PY 0.00000 0.00000 0.05908 0.00000 0.00000 52 3PZ -0.04363 -0.03134 0.00000 0.04060 0.00240 53 4PX 0.02030 -0.11730 0.00000 -0.06266 0.05671 54 4PY 0.00000 0.00000 0.05280 0.00000 0.00000 55 4PZ -0.04191 -0.02903 0.00000 0.04015 0.00304 56 6 Cl 1S 0.00973 0.02312 0.00000 -0.01150 0.00064 57 2S 0.00437 -0.00747 0.00000 0.00351 0.00337 58 3PX -0.01033 -0.11863 0.00000 0.06567 0.05496 59 3PY 0.00000 0.00000 0.05908 0.00000 0.00000 60 3PZ -0.04363 0.03134 0.00000 0.04060 -0.00240 61 4PX -0.02030 -0.11730 0.00000 0.06266 0.05671 62 4PY 0.00000 0.00000 0.05280 0.00000 0.00000 63 4PZ -0.04191 0.02903 0.00000 0.04015 -0.00304 11 12 13 14 15 11 6PY 0.01759 12 6PZ 0.00000 0.00662 13 7D 0 0.00000 -0.02060 0.79858 14 7D+1 0.00000 0.00000 0.00000 0.78524 15 7D-1 0.01792 0.00000 0.00000 0.00000 0.78524 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.01187 0.10159 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.21685 0.00000 20 8D-1 0.00723 0.00000 0.00000 0.00000 0.21685 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 -0.00439 -0.03538 0.00000 0.00000 24 2S 0.00000 0.00570 0.09539 0.00000 0.00000 25 3S 0.00000 0.01326 -0.06610 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.55376 0.00000 27 4PY -0.03121 0.00000 0.00000 0.00000 0.55376 28 4PZ 0.00000 -0.01198 -0.64897 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.13932 0.00000 30 5PY -0.01711 0.00000 0.00000 0.00000 0.13932 31 5PZ 0.00000 -0.01132 -0.14452 0.00000 0.00000 32 3 Cl 1S 0.00064 0.00013 0.00478 0.00000 -0.00033 33 2S 0.00337 -0.00245 0.02040 0.00000 0.01420 34 3PX 0.00000 0.00000 0.00000 -0.00590 0.00000 35 3PY 0.05496 -0.00826 0.06202 0.00000 0.12407 36 3PZ -0.00240 0.02480 -0.05009 0.00000 -0.00529 37 4PX 0.00000 0.00000 0.00000 -0.00306 0.00000 38 4PY 0.05671 -0.00597 0.06385 0.00000 0.10650 39 4PZ -0.00304 0.02503 -0.04020 0.00000 -0.03137 40 4 Cl 1S -0.00064 0.00013 0.00478 0.00000 0.00033 41 2S -0.00337 -0.00245 0.02040 0.00000 -0.01420 42 3PX 0.00000 0.00000 0.00000 -0.00590 0.00000 43 3PY 0.05496 0.00826 -0.06202 0.00000 0.12407 44 3PZ 0.00240 0.02480 -0.05009 0.00000 0.00529 45 4PX 0.00000 0.00000 0.00000 -0.00306 0.00000 46 4PY 0.05671 0.00597 -0.06385 0.00000 0.10650 47 4PZ 0.00304 0.02503 -0.04020 0.00000 0.03137 48 5 Cl 1S 0.00000 0.00013 0.00478 0.00033 0.00000 49 2S 0.00000 -0.00245 0.02040 -0.01420 0.00000 50 3PX 0.00000 0.00826 -0.06202 0.12407 0.00000 51 3PY 0.03993 0.00000 0.00000 0.00000 -0.00590 52 3PZ 0.00000 0.02480 -0.05009 0.00529 0.00000 53 4PX 0.00000 0.00597 -0.06385 0.10650 0.00000 54 4PY 0.04520 0.00000 0.00000 0.00000 -0.00306 55 4PZ 0.00000 0.02503 -0.04020 0.03137 0.00000 56 6 Cl 1S 0.00000 0.00013 0.00478 -0.00033 0.00000 57 2S 0.00000 -0.00245 0.02040 0.01420 0.00000 58 3PX 0.00000 -0.00826 0.06202 0.12407 0.00000 59 3PY 0.03993 0.00000 0.00000 0.00000 -0.00590 60 3PZ 0.00000 0.02480 -0.05009 -0.00529 0.00000 61 4PX 0.00000 -0.00597 0.06385 0.10650 0.00000 62 4PY 0.04520 0.00000 0.00000 0.00000 -0.00306 63 4PZ 0.00000 0.02503 -0.04020 -0.03137 0.00000 16 17 18 19 20 16 7D+2 0.66259 17 7D-2 0.00000 1.60454 18 8D 0 0.00000 0.00000 0.03025 19 8D+1 0.00000 0.00000 0.00000 0.06540 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06540 21 8D+2 0.24640 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.43684 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.01002 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01357 0.00000 0.00000 25 3S 0.00000 0.00000 -0.04386 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.13160 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.13160 28 4PZ 0.00000 0.00000 -0.03449 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.02839 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.02839 31 5PZ 0.00000 0.00000 0.00517 0.00000 0.00000 32 3 Cl 1S 0.00547 0.00000 -0.00925 0.00000 -0.00458 33 2S 0.06720 0.00000 0.00164 0.00000 0.00278 34 3PX 0.00000 -0.06107 0.00000 -0.00617 0.00000 35 3PY 0.20241 0.00000 0.03119 0.00000 0.04790 36 3PZ -0.06308 0.00000 -0.03444 0.00000 0.03304 37 4PX 0.00000 -0.12487 0.00000 -0.00511 0.00000 38 4PY 0.16457 0.00000 0.02671 0.00000 0.04224 39 4PZ -0.04121 0.00000 -0.03354 0.00000 0.02923 40 4 Cl 1S 0.00547 0.00000 -0.00925 0.00000 0.00458 41 2S 0.06720 0.00000 0.00164 0.00000 -0.00278 42 3PX 0.00000 0.06107 0.00000 -0.00617 0.00000 43 3PY -0.20241 0.00000 -0.03119 0.00000 0.04790 44 3PZ -0.06308 0.00000 -0.03444 0.00000 -0.03304 45 4PX 0.00000 0.12487 0.00000 -0.00511 0.00000 46 4PY -0.16457 0.00000 -0.02671 0.00000 0.04224 47 4PZ -0.04121 0.00000 -0.03354 0.00000 -0.02923 48 5 Cl 1S -0.00547 0.00000 -0.00925 0.00458 0.00000 49 2S -0.06720 0.00000 0.00164 -0.00278 0.00000 50 3PX 0.20241 0.00000 -0.03119 0.04790 0.00000 51 3PY 0.00000 0.06107 0.00000 0.00000 -0.00617 52 3PZ 0.06308 0.00000 -0.03444 -0.03304 0.00000 53 4PX 0.16457 0.00000 -0.02671 0.04224 0.00000 54 4PY 0.00000 0.12487 0.00000 0.00000 -0.00511 55 4PZ 0.04121 0.00000 -0.03354 -0.02923 0.00000 56 6 Cl 1S -0.00547 0.00000 -0.00925 -0.00458 0.00000 57 2S -0.06720 0.00000 0.00164 0.00278 0.00000 58 3PX -0.20241 0.00000 0.03119 0.04790 0.00000 59 3PY 0.00000 -0.06107 0.00000 0.00000 -0.00617 60 3PZ 0.06308 0.00000 -0.03444 0.03304 0.00000 61 4PX -0.16457 0.00000 0.02671 0.04224 0.00000 62 4PY 0.00000 -0.12487 0.00000 0.00000 -0.00511 63 4PZ 0.04121 0.00000 -0.03354 0.02923 0.00000 21 22 23 24 25 21 8D+2 0.09511 22 8D-2 0.00000 0.12235 23 2 N 1S 0.00000 0.00000 2.11399 24 2S 0.00000 0.00000 -0.24898 0.60018 25 3S 0.00000 0.00000 -0.27308 0.57068 0.59069 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.01653 0.02602 0.12429 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 -0.01233 0.03717 0.04915 32 3 Cl 1S -0.01225 0.00000 0.00244 -0.00433 -0.00171 33 2S 0.01565 0.00000 0.00349 -0.00528 -0.01379 34 3PX 0.00000 0.00403 0.00000 0.00000 0.00000 35 3PY 0.06882 0.00000 -0.00159 0.01327 -0.03449 36 3PZ -0.04051 0.00000 0.00341 -0.01094 -0.00225 37 4PX 0.00000 -0.01166 0.00000 0.00000 0.00000 38 4PY 0.05290 0.00000 -0.00702 0.02360 -0.02186 39 4PZ -0.03340 0.00000 0.00600 -0.01735 -0.01065 40 4 Cl 1S -0.01225 0.00000 0.00244 -0.00433 -0.00171 41 2S 0.01565 0.00000 0.00349 -0.00528 -0.01379 42 3PX 0.00000 -0.00403 0.00000 0.00000 0.00000 43 3PY -0.06882 0.00000 0.00159 -0.01327 0.03449 44 3PZ -0.04051 0.00000 0.00341 -0.01094 -0.00225 45 4PX 0.00000 0.01166 0.00000 0.00000 0.00000 46 4PY -0.05290 0.00000 0.00702 -0.02360 0.02186 47 4PZ -0.03340 0.00000 0.00600 -0.01735 -0.01065 48 5 Cl 1S 0.01225 0.00000 0.00244 -0.00433 -0.00171 49 2S -0.01565 0.00000 0.00349 -0.00528 -0.01379 50 3PX 0.06882 0.00000 0.00159 -0.01327 0.03449 51 3PY 0.00000 -0.00403 0.00000 0.00000 0.00000 52 3PZ 0.04051 0.00000 0.00341 -0.01094 -0.00225 53 4PX 0.05290 0.00000 0.00702 -0.02360 0.02186 54 4PY 0.00000 0.01166 0.00000 0.00000 0.00000 55 4PZ 0.03340 0.00000 0.00600 -0.01735 -0.01065 56 6 Cl 1S 0.01225 0.00000 0.00244 -0.00433 -0.00171 57 2S -0.01565 0.00000 0.00349 -0.00528 -0.01379 58 3PX -0.06882 0.00000 -0.00159 0.01327 -0.03449 59 3PY 0.00000 0.00403 0.00000 0.00000 0.00000 60 3PZ 0.04051 0.00000 0.00341 -0.01094 -0.00225 61 4PX -0.05290 0.00000 -0.00702 0.02360 -0.02186 62 4PY 0.00000 -0.01166 0.00000 0.00000 0.00000 63 4PZ 0.03340 0.00000 0.00600 -0.01735 -0.01065 26 27 28 29 30 26 4PX 0.58574 27 4PY 0.00000 0.58574 28 4PZ 0.00000 0.00000 0.72517 29 5PX 0.18211 0.00000 0.00000 0.06202 30 5PY 0.00000 0.18211 0.00000 0.00000 0.06202 31 5PZ 0.00000 0.00000 0.21534 0.00000 0.00000 32 3 Cl 1S 0.00000 0.00039 -0.00058 0.00000 -0.00309 33 2S 0.00000 -0.01593 0.00368 0.00000 -0.00896 34 3PX 0.00111 0.00000 0.00000 -0.01311 0.00000 35 3PY 0.00000 -0.10718 0.03066 0.00000 -0.06028 36 3PZ 0.00000 -0.06679 -0.05837 0.00000 -0.03908 37 4PX -0.00850 0.00000 0.00000 -0.01791 0.00000 38 4PY 0.00000 -0.11948 0.01859 0.00000 -0.06390 39 4PZ 0.00000 -0.09493 -0.07052 0.00000 -0.04846 40 4 Cl 1S 0.00000 -0.00039 -0.00058 0.00000 0.00309 41 2S 0.00000 0.01593 0.00368 0.00000 0.00896 42 3PX 0.00111 0.00000 0.00000 -0.01311 0.00000 43 3PY 0.00000 -0.10718 -0.03066 0.00000 -0.06028 44 3PZ 0.00000 0.06679 -0.05837 0.00000 0.03908 45 4PX -0.00850 0.00000 0.00000 -0.01791 0.00000 46 4PY 0.00000 -0.11948 -0.01859 0.00000 -0.06390 47 4PZ 0.00000 0.09493 -0.07052 0.00000 0.04846 48 5 Cl 1S -0.00039 0.00000 -0.00058 0.00309 0.00000 49 2S 0.01593 0.00000 0.00368 0.00896 0.00000 50 3PX -0.10718 0.00000 -0.03066 -0.06028 0.00000 51 3PY 0.00000 0.00111 0.00000 0.00000 -0.01311 52 3PZ 0.06679 0.00000 -0.05837 0.03908 0.00000 53 4PX -0.11948 0.00000 -0.01859 -0.06390 0.00000 54 4PY 0.00000 -0.00850 0.00000 0.00000 -0.01791 55 4PZ 0.09493 0.00000 -0.07052 0.04846 0.00000 56 6 Cl 1S 0.00039 0.00000 -0.00058 -0.00309 0.00000 57 2S -0.01593 0.00000 0.00368 -0.00896 0.00000 58 3PX -0.10718 0.00000 0.03066 -0.06028 0.00000 59 3PY 0.00000 0.00111 0.00000 0.00000 -0.01311 60 3PZ -0.06679 0.00000 -0.05837 -0.03908 0.00000 61 4PX -0.11948 0.00000 0.01859 -0.06390 0.00000 62 4PY 0.00000 -0.00850 0.00000 0.00000 -0.01791 63 4PZ -0.09493 0.00000 -0.07052 -0.04846 0.00000 31 32 33 34 35 31 5PZ 0.07694 32 3 Cl 1S 0.00428 0.72545 33 2S 0.00807 0.50532 0.36940 34 3PX 0.00000 0.00000 0.00000 0.56096 35 3PY 0.02520 0.02881 0.08625 0.00000 0.41089 36 3PZ -0.04541 -0.00820 -0.02169 0.00000 0.03223 37 4PX 0.00000 0.00000 0.00000 0.59602 0.00000 38 4PY 0.01960 0.05220 0.09578 0.00000 0.39768 39 4PZ -0.04931 -0.01404 -0.02334 0.00000 0.04263 40 4 Cl 1S 0.00428 -0.00109 -0.00113 0.00000 0.01433 41 2S 0.00807 -0.00113 0.00208 0.00000 0.01825 42 3PX 0.00000 0.00000 0.00000 -0.00831 0.00000 43 3PY -0.02520 -0.01433 -0.01825 0.00000 0.05569 44 3PZ -0.04541 -0.00717 -0.01341 0.00000 0.03721 45 4PX 0.00000 0.00000 0.00000 -0.01543 0.00000 46 4PY -0.01960 -0.02113 -0.01892 0.00000 0.06809 47 4PZ -0.04931 -0.01132 -0.01480 0.00000 0.04799 48 5 Cl 1S 0.00428 -0.00729 -0.00670 0.01990 0.00744 49 2S 0.00807 -0.00670 -0.00798 0.04223 0.00685 50 3PX -0.02520 -0.00744 -0.00685 0.02037 -0.02299 51 3PY 0.00000 -0.01990 -0.04223 0.03052 0.02037 52 3PZ -0.04541 0.00317 0.01129 -0.00108 -0.01488 53 4PX -0.01960 -0.01022 -0.01131 0.03234 -0.02610 54 4PY 0.00000 -0.02776 -0.04710 0.02644 0.03561 55 4PZ -0.04931 0.00514 0.01113 0.00474 -0.02411 56 6 Cl 1S 0.00428 -0.00729 -0.00670 -0.01990 0.00744 57 2S 0.00807 -0.00670 -0.00798 -0.04223 0.00685 58 3PX 0.02520 0.00744 0.00685 0.02037 0.02299 59 3PY 0.00000 -0.01990 -0.04223 -0.03052 0.02037 60 3PZ -0.04541 0.00317 0.01129 0.00108 -0.01488 61 4PX 0.01960 0.01022 0.01131 0.03234 0.02610 62 4PY 0.00000 -0.02776 -0.04710 -0.02644 0.03561 63 4PZ -0.04931 0.00514 0.01113 -0.00474 -0.02411 36 37 38 39 40 36 3PZ 0.52080 37 4PX 0.00000 0.63672 38 4PY 0.04807 0.00000 0.39044 39 4PZ 0.55411 0.00000 0.05777 0.59234 40 4 Cl 1S -0.00717 0.00000 0.02113 -0.01132 0.72545 41 2S -0.01341 0.00000 0.01892 -0.01480 0.50532 42 3PX 0.00000 -0.01543 0.00000 0.00000 0.00000 43 3PY -0.03721 0.00000 0.06809 -0.04799 -0.02881 44 3PZ -0.02215 0.00000 0.06127 -0.03579 -0.00820 45 4PX 0.00000 -0.02455 0.00000 0.00000 0.00000 46 4PY -0.06127 0.00000 0.07702 -0.07144 -0.05220 47 4PZ -0.03579 0.00000 0.07144 -0.05069 -0.01404 48 5 Cl 1S 0.00317 0.02776 0.01022 0.00514 -0.00729 49 2S 0.01129 0.04710 0.01131 0.01113 -0.00670 50 3PX 0.01488 0.03561 -0.02610 0.02411 -0.00744 51 3PY 0.00108 0.02644 0.03234 -0.00474 0.01990 52 3PZ -0.01824 0.00295 -0.02149 -0.02366 0.00317 53 4PX 0.02149 0.04810 -0.02764 0.03009 -0.01022 54 4PY -0.00295 0.01946 0.04810 -0.00918 0.02776 55 4PZ -0.02366 0.00918 -0.03009 -0.03030 0.00514 56 6 Cl 1S 0.00317 -0.02776 0.01022 0.00514 -0.00729 57 2S 0.01129 -0.04710 0.01131 0.01113 -0.00670 58 3PX -0.01488 0.03561 0.02610 -0.02411 0.00744 59 3PY 0.00108 -0.02644 0.03234 -0.00474 0.01990 60 3PZ -0.01824 -0.00295 -0.02149 -0.02366 0.00317 61 4PX -0.02149 0.04810 0.02764 -0.03009 0.01022 62 4PY -0.00295 -0.01946 0.04810 -0.00918 0.02776 63 4PZ -0.02366 -0.00918 -0.03009 -0.03030 0.00514 41 42 43 44 45 41 2S 0.36940 42 3PX 0.00000 0.56096 43 3PY -0.08625 0.00000 0.41089 44 3PZ -0.02169 0.00000 -0.03223 0.52080 45 4PX 0.00000 0.59602 0.00000 0.00000 0.63672 46 4PY -0.09578 0.00000 0.39768 -0.04807 0.00000 47 4PZ -0.02334 0.00000 -0.04263 0.55411 0.00000 48 5 Cl 1S -0.00670 0.01990 -0.00744 0.00317 0.02776 49 2S -0.00798 0.04223 -0.00685 0.01129 0.04710 50 3PX -0.00685 0.02037 0.02299 0.01488 0.03561 51 3PY 0.04223 -0.03052 0.02037 -0.00108 -0.02644 52 3PZ 0.01129 -0.00108 0.01488 -0.01824 0.00295 53 4PX -0.01131 0.03234 0.02610 0.02149 0.04810 54 4PY 0.04710 -0.02644 0.03561 0.00295 -0.01946 55 4PZ 0.01113 0.00474 0.02411 -0.02366 0.00918 56 6 Cl 1S -0.00670 -0.01990 -0.00744 0.00317 -0.02776 57 2S -0.00798 -0.04223 -0.00685 0.01129 -0.04710 58 3PX 0.00685 0.02037 -0.02299 -0.01488 0.03561 59 3PY 0.04223 0.03052 0.02037 -0.00108 0.02644 60 3PZ 0.01129 0.00108 0.01488 -0.01824 -0.00295 61 4PX 0.01131 0.03234 -0.02610 -0.02149 0.04810 62 4PY 0.04710 0.02644 0.03561 0.00295 0.01946 63 4PZ 0.01113 -0.00474 0.02411 -0.02366 -0.00918 46 47 48 49 50 46 4PY 0.39044 47 4PZ -0.05777 0.59234 48 5 Cl 1S -0.01022 0.00514 0.72545 49 2S -0.01131 0.01113 0.50532 0.36940 50 3PX 0.02610 0.02411 -0.02881 -0.08625 0.41089 51 3PY 0.03234 0.00474 0.00000 0.00000 0.00000 52 3PZ 0.02149 -0.02366 -0.00820 -0.02169 -0.03223 53 4PX 0.02764 0.03009 -0.05220 -0.09578 0.39768 54 4PY 0.04810 0.00918 0.00000 0.00000 0.00000 55 4PZ 0.03009 -0.03030 -0.01404 -0.02334 -0.04263 56 6 Cl 1S -0.01022 0.00514 -0.00109 -0.00113 -0.01433 57 2S -0.01131 0.01113 -0.00113 0.00208 -0.01825 58 3PX -0.02610 -0.02411 0.01433 0.01825 0.05569 59 3PY 0.03234 0.00474 0.00000 0.00000 0.00000 60 3PZ 0.02149 -0.02366 -0.00717 -0.01341 -0.03721 61 4PX -0.02764 -0.03009 0.02113 0.01892 0.06809 62 4PY 0.04810 0.00918 0.00000 0.00000 0.00000 63 4PZ 0.03009 -0.03030 -0.01132 -0.01480 -0.04799 51 52 53 54 55 51 3PY 0.56096 52 3PZ 0.00000 0.52080 53 4PX 0.00000 -0.04807 0.39044 54 4PY 0.59602 0.00000 0.00000 0.63672 55 4PZ 0.00000 0.55411 -0.05777 0.00000 0.59234 56 6 Cl 1S 0.00000 -0.00717 -0.02113 0.00000 -0.01132 57 2S 0.00000 -0.01341 -0.01892 0.00000 -0.01480 58 3PX 0.00000 0.03721 0.06809 0.00000 0.04799 59 3PY -0.00831 0.00000 0.00000 -0.01543 0.00000 60 3PZ 0.00000 -0.02215 -0.06127 0.00000 -0.03579 61 4PX 0.00000 0.06127 0.07702 0.00000 0.07144 62 4PY -0.01543 0.00000 0.00000 -0.02455 0.00000 63 4PZ 0.00000 -0.03579 -0.07144 0.00000 -0.05069 56 57 58 59 60 56 6 Cl 1S 0.72545 57 2S 0.50532 0.36940 58 3PX 0.02881 0.08625 0.41089 59 3PY 0.00000 0.00000 0.00000 0.56096 60 3PZ -0.00820 -0.02169 0.03223 0.00000 0.52080 61 4PX 0.05220 0.09578 0.39768 0.00000 0.04807 62 4PY 0.00000 0.00000 0.00000 0.59602 0.00000 63 4PZ -0.01404 -0.02334 0.04263 0.00000 0.55411 61 62 63 61 4PX 0.39044 62 4PY 0.00000 0.63672 63 4PZ 0.05777 0.00000 0.59234 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ru 1S 1.97309 2 2S 0.02471 0.17710 3 3S 0.00281 0.00421 0.01327 4 4PX 0.00000 0.00000 0.00000 2.06151 5 4PY 0.00000 0.00000 0.00000 0.00000 2.06151 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.01792 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.01792 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00187 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00187 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00005 -0.00111 0.00027 0.00000 0.00000 24 2S -0.00172 0.01112 -0.00321 0.00000 0.00000 25 3S -0.00901 0.02292 0.00398 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00355 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00355 28 4PZ -0.00275 0.00836 -0.00407 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00578 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00578 31 5PZ -0.00790 0.00294 -0.00376 0.00000 0.00000 32 3 Cl 1S -0.00002 0.00138 0.00093 0.00000 -0.00050 33 2S 0.00000 -0.00209 -0.00055 0.00000 -0.00061 34 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 35 3PY 0.00002 0.00849 0.00149 0.00000 -0.00141 36 3PZ 0.00000 0.00078 -0.00010 0.00000 -0.00011 37 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000 38 4PY 0.00110 0.01692 0.00540 0.00000 -0.01284 39 4PZ -0.00005 0.00181 -0.00046 0.00000 -0.00098 40 4 Cl 1S -0.00002 0.00138 0.00093 0.00000 -0.00050 41 2S 0.00000 -0.00209 -0.00055 0.00000 -0.00061 42 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 43 3PY 0.00002 0.00849 0.00149 0.00000 -0.00141 44 3PZ 0.00000 0.00078 -0.00010 0.00000 -0.00011 45 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000 46 4PY 0.00110 0.01692 0.00540 0.00000 -0.01284 47 4PZ -0.00005 0.00181 -0.00046 0.00000 -0.00098 48 5 Cl 1S -0.00002 0.00138 0.00093 -0.00050 0.00000 49 2S 0.00000 -0.00209 -0.00055 -0.00061 0.00000 50 3PX 0.00002 0.00849 0.00149 -0.00141 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 52 3PZ 0.00000 0.00078 -0.00010 -0.00011 0.00000 53 4PX 0.00110 0.01692 0.00540 -0.01284 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 -0.00022 55 4PZ -0.00005 0.00181 -0.00046 -0.00098 0.00000 56 6 Cl 1S -0.00002 0.00138 0.00093 -0.00050 0.00000 57 2S 0.00000 -0.00209 -0.00055 -0.00061 0.00000 58 3PX 0.00002 0.00849 0.00149 -0.00141 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 60 3PZ 0.00000 0.00078 -0.00010 -0.00011 0.00000 61 4PX 0.00110 0.01692 0.00540 -0.01284 0.00000 62 4PY 0.00000 0.00000 0.00000 0.00000 -0.00022 63 4PZ -0.00005 0.00181 -0.00046 -0.00098 0.00000 6 7 8 9 10 6 4PZ 2.08693 7 5PX 0.00000 0.09655 8 5PY 0.00000 0.00000 0.09655 9 5PZ -0.00152 0.00000 0.00000 0.07043 10 6PX 0.00000 -0.01352 0.00000 0.00000 0.01759 11 6PY 0.00000 0.00000 -0.01352 0.00000 0.00000 12 6PZ -0.00099 0.00000 0.00000 0.00178 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00044 0.00000 0.00000 0.00004 0.00000 24 2S -0.01175 0.00000 0.00000 0.00552 0.00000 25 3S -0.03116 0.00000 0.00000 0.00188 0.00000 26 4PX 0.00000 0.01910 0.00000 0.00000 -0.00204 27 4PY 0.00000 0.00000 0.01910 0.00000 0.00000 28 4PZ -0.01550 0.00000 0.00000 -0.00395 0.00000 29 5PX 0.00000 0.02371 0.00000 0.00000 -0.00522 30 5PY 0.00000 0.00000 0.02371 0.00000 0.00000 31 5PZ -0.01616 0.00000 0.00000 -0.00009 0.00000 32 3 Cl 1S -0.00003 0.00000 0.00766 0.00097 0.00000 33 2S -0.00007 0.00000 -0.00373 -0.00045 0.00000 34 3PX 0.00000 0.00433 0.00000 0.00000 0.00220 35 3PY -0.00005 0.00000 0.01617 0.00351 0.00000 36 3PZ -0.00002 0.00000 0.00167 0.00242 0.00000 37 4PX 0.00000 0.01349 0.00000 0.00000 0.00979 38 4PY -0.00083 0.00000 0.03588 0.00896 0.00000 39 4PZ -0.00080 0.00000 0.00415 0.00879 0.00000 40 4 Cl 1S -0.00003 0.00000 0.00766 0.00097 0.00000 41 2S -0.00007 0.00000 -0.00373 -0.00045 0.00000 42 3PX 0.00000 0.00433 0.00000 0.00000 0.00220 43 3PY -0.00005 0.00000 0.01617 0.00351 0.00000 44 3PZ -0.00002 0.00000 0.00167 0.00242 0.00000 45 4PX 0.00000 0.01349 0.00000 0.00000 0.00979 46 4PY -0.00083 0.00000 0.03588 0.00896 0.00000 47 4PZ -0.00080 0.00000 0.00415 0.00879 0.00000 48 5 Cl 1S -0.00003 0.00766 0.00000 0.00097 0.00016 49 2S -0.00007 -0.00373 0.00000 -0.00045 0.00146 50 3PX -0.00005 0.01617 0.00000 0.00351 0.00017 51 3PY 0.00000 0.00000 0.00433 0.00000 0.00000 52 3PZ -0.00002 0.00167 0.00000 0.00242 -0.00003 53 4PX -0.00083 0.03588 0.00000 0.00896 0.00168 54 4PY 0.00000 0.00000 0.01349 0.00000 0.00000 55 4PZ -0.00080 0.00415 0.00000 0.00879 -0.00014 56 6 Cl 1S -0.00003 0.00766 0.00000 0.00097 0.00016 57 2S -0.00007 -0.00373 0.00000 -0.00045 0.00146 58 3PX -0.00005 0.01617 0.00000 0.00351 0.00017 59 3PY 0.00000 0.00000 0.00433 0.00000 0.00000 60 3PZ -0.00002 0.00167 0.00000 0.00242 -0.00003 61 4PX -0.00083 0.03588 0.00000 0.00896 0.00168 62 4PY 0.00000 0.00000 0.01349 0.00000 0.00000 63 4PZ -0.00080 0.00415 0.00000 0.00879 -0.00014 11 12 13 14 15 11 6PY 0.01759 12 6PZ 0.00000 0.00662 13 7D 0 0.00000 0.00000 0.79858 14 7D+1 0.00000 0.00000 0.00000 0.78524 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.78524 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.04164 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.08890 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.08890 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 -0.00013 -0.00084 0.00000 0.00000 24 2S 0.00000 0.00097 0.01544 0.00000 0.00000 25 3S 0.00000 0.00449 -0.00999 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.05608 0.00000 27 4PY -0.00204 0.00000 0.00000 0.00000 0.05608 28 4PZ 0.00000 -0.00043 0.13364 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.02335 0.00000 30 5PY -0.00522 0.00000 0.00000 0.00000 0.02335 31 5PZ 0.00000 -0.00203 0.00597 0.00000 0.00000 32 3 Cl 1S 0.00016 -0.00001 -0.00006 0.00000 0.00000 33 2S 0.00146 0.00027 -0.00052 0.00000 -0.00037 34 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 35 3PY 0.00017 -0.00011 0.00089 0.00000 0.00207 36 3PZ -0.00003 0.00128 0.00033 0.00000 -0.00001 37 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 38 4PY 0.00168 -0.00028 0.00258 0.00000 0.00624 39 4PZ -0.00014 0.00512 0.00135 0.00000 -0.00108 40 4 Cl 1S 0.00016 -0.00001 -0.00006 0.00000 0.00000 41 2S 0.00146 0.00027 -0.00052 0.00000 -0.00037 42 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 43 3PY 0.00017 -0.00011 0.00089 0.00000 0.00207 44 3PZ -0.00003 0.00128 0.00033 0.00000 -0.00001 45 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 46 4PY 0.00168 -0.00028 0.00258 0.00000 0.00624 47 4PZ -0.00014 0.00512 0.00135 0.00000 -0.00108 48 5 Cl 1S 0.00000 -0.00001 -0.00006 0.00000 0.00000 49 2S 0.00000 0.00027 -0.00052 -0.00037 0.00000 50 3PX 0.00000 -0.00011 0.00089 0.00207 0.00000 51 3PY 0.00220 0.00000 0.00000 0.00000 0.00001 52 3PZ 0.00000 0.00128 0.00033 -0.00001 0.00000 53 4PX 0.00000 -0.00028 0.00258 0.00624 0.00000 54 4PY 0.00979 0.00000 0.00000 0.00000 0.00004 55 4PZ 0.00000 0.00512 0.00135 -0.00108 0.00000 56 6 Cl 1S 0.00000 -0.00001 -0.00006 0.00000 0.00000 57 2S 0.00000 0.00027 -0.00052 -0.00037 0.00000 58 3PX 0.00000 -0.00011 0.00089 0.00207 0.00000 59 3PY 0.00220 0.00000 0.00000 0.00000 0.00001 60 3PZ 0.00000 0.00128 0.00033 -0.00001 0.00000 61 4PX 0.00000 -0.00028 0.00258 0.00624 0.00000 62 4PY 0.00979 0.00000 0.00000 0.00000 0.00004 63 4PZ 0.00000 0.00512 0.00135 -0.00108 0.00000 16 17 18 19 20 16 7D+2 0.66259 17 7D-2 0.00000 1.60454 18 8D 0 0.00000 0.00000 0.03025 19 8D+1 0.00000 0.00000 0.00000 0.06540 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06540 21 8D+2 0.10101 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17907 0.00000 0.00000 0.00000 23 2 N 1S 0.00000 0.00000 0.00110 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00634 0.00000 0.00000 25 3S 0.00000 0.00000 -0.02106 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.03925 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.03925 28 4PZ 0.00000 0.00000 0.00179 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.01678 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01678 31 5PZ 0.00000 0.00000 0.00089 0.00000 0.00000 32 3 Cl 1S -0.00013 0.00000 0.00124 0.00000 0.00062 33 2S -0.00343 0.00000 -0.00026 0.00000 -0.00044 34 3PX 0.00000 -0.00040 0.00000 0.00019 0.00000 35 3PY 0.00595 0.00000 0.00235 0.00000 0.00559 36 3PZ 0.00058 0.00000 0.00251 0.00000 0.00278 37 4PX 0.00000 -0.00661 0.00000 0.00043 0.00000 38 4PY 0.01456 0.00000 0.00208 0.00000 0.00800 39 4PZ 0.00148 0.00000 0.00560 0.00000 0.00769 40 4 Cl 1S -0.00013 0.00000 0.00124 0.00000 0.00062 41 2S -0.00343 0.00000 -0.00026 0.00000 -0.00044 42 3PX 0.00000 -0.00040 0.00000 0.00019 0.00000 43 3PY 0.00595 0.00000 0.00235 0.00000 0.00559 44 3PZ 0.00058 0.00000 0.00251 0.00000 0.00278 45 4PX 0.00000 -0.00661 0.00000 0.00043 0.00000 46 4PY 0.01456 0.00000 0.00208 0.00000 0.00800 47 4PZ 0.00148 0.00000 0.00560 0.00000 0.00769 48 5 Cl 1S -0.00013 0.00000 0.00124 0.00062 0.00000 49 2S -0.00343 0.00000 -0.00026 -0.00044 0.00000 50 3PX 0.00595 0.00000 0.00235 0.00559 0.00000 51 3PY 0.00000 -0.00040 0.00000 0.00000 0.00019 52 3PZ 0.00058 0.00000 0.00251 0.00278 0.00000 53 4PX 0.01456 0.00000 0.00208 0.00800 0.00000 54 4PY 0.00000 -0.00661 0.00000 0.00000 0.00043 55 4PZ 0.00148 0.00000 0.00560 0.00769 0.00000 56 6 Cl 1S -0.00013 0.00000 0.00124 0.00062 0.00000 57 2S -0.00343 0.00000 -0.00026 -0.00044 0.00000 58 3PX 0.00595 0.00000 0.00235 0.00559 0.00000 59 3PY 0.00000 -0.00040 0.00000 0.00000 0.00019 60 3PZ 0.00058 0.00000 0.00251 0.00278 0.00000 61 4PX 0.01456 0.00000 0.00208 0.00800 0.00000 62 4PY 0.00000 -0.00661 0.00000 0.00000 0.00043 63 4PZ 0.00148 0.00000 0.00560 0.00769 0.00000 21 22 23 24 25 21 8D+2 0.09511 22 8D-2 0.00000 0.12235 23 2 N 1S 0.00000 0.00000 2.11399 24 2S 0.00000 0.00000 -0.06539 0.60018 25 3S 0.00000 0.00000 -0.04949 0.45235 0.59069 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 Cl 1S 0.00326 0.00000 0.00000 0.00000 -0.00001 33 2S -0.00487 0.00000 0.00000 -0.00003 -0.00043 34 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 35 3PY 0.01158 0.00000 0.00000 0.00000 0.00013 36 3PZ 0.00299 0.00000 0.00000 0.00000 -0.00001 37 4PX 0.00000 -0.00388 0.00000 0.00000 0.00000 38 4PY 0.01084 0.00000 0.00001 -0.00024 0.00113 39 4PZ 0.00458 0.00000 0.00000 -0.00017 -0.00052 40 4 Cl 1S 0.00326 0.00000 0.00000 0.00000 -0.00001 41 2S -0.00487 0.00000 0.00000 -0.00003 -0.00043 42 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 43 3PY 0.01158 0.00000 0.00000 0.00000 0.00013 44 3PZ 0.00299 0.00000 0.00000 0.00000 -0.00001 45 4PX 0.00000 -0.00388 0.00000 0.00000 0.00000 46 4PY 0.01084 0.00000 0.00001 -0.00024 0.00113 47 4PZ 0.00458 0.00000 0.00000 -0.00017 -0.00052 48 5 Cl 1S 0.00326 0.00000 0.00000 0.00000 -0.00001 49 2S -0.00487 0.00000 0.00000 -0.00003 -0.00043 50 3PX 0.01158 0.00000 0.00000 0.00000 0.00013 51 3PY 0.00000 0.00049 0.00000 0.00000 0.00000 52 3PZ 0.00299 0.00000 0.00000 0.00000 -0.00001 53 4PX 0.01084 0.00000 0.00001 -0.00024 0.00113 54 4PY 0.00000 -0.00388 0.00000 0.00000 0.00000 55 4PZ 0.00458 0.00000 0.00000 -0.00017 -0.00052 56 6 Cl 1S 0.00326 0.00000 0.00000 0.00000 -0.00001 57 2S -0.00487 0.00000 0.00000 -0.00003 -0.00043 58 3PX 0.01158 0.00000 0.00000 0.00000 0.00013 59 3PY 0.00000 0.00049 0.00000 0.00000 0.00000 60 3PZ 0.00299 0.00000 0.00000 0.00000 -0.00001 61 4PX 0.01084 0.00000 0.00001 -0.00024 0.00113 62 4PY 0.00000 -0.00388 0.00000 0.00000 0.00000 63 4PZ 0.00458 0.00000 0.00000 -0.00017 -0.00052 26 27 28 29 30 26 4PX 0.58574 27 4PY 0.00000 0.58574 28 4PZ 0.00000 0.00000 0.72517 29 5PX 0.09604 0.00000 0.00000 0.06202 30 5PY 0.00000 0.09604 0.00000 0.00000 0.06202 31 5PZ 0.00000 0.00000 0.11357 0.00000 0.00000 32 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 33 2S 0.00000 -0.00012 -0.00003 0.00000 -0.00074 34 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 35 3PY 0.00000 0.00001 0.00000 0.00000 0.00111 36 3PZ 0.00000 -0.00001 0.00001 0.00000 -0.00085 37 4PX -0.00003 0.00000 0.00000 -0.00070 0.00000 38 4PY 0.00000 0.00162 0.00029 0.00000 0.00600 39 4PZ 0.00000 -0.00150 0.00085 0.00000 -0.00613 40 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 41 2S 0.00000 -0.00012 -0.00003 0.00000 -0.00074 42 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 43 3PY 0.00000 0.00001 0.00000 0.00000 0.00111 44 3PZ 0.00000 -0.00001 0.00001 0.00000 -0.00085 45 4PX -0.00003 0.00000 0.00000 -0.00070 0.00000 46 4PY 0.00000 0.00162 0.00029 0.00000 0.00600 47 4PZ 0.00000 -0.00150 0.00085 0.00000 -0.00613 48 5 Cl 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 49 2S -0.00012 0.00000 -0.00003 -0.00074 0.00000 50 3PX 0.00001 0.00000 0.00000 0.00111 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 52 3PZ -0.00001 0.00000 0.00001 -0.00085 0.00000 53 4PX 0.00162 0.00000 0.00029 0.00600 0.00000 54 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00070 55 4PZ -0.00150 0.00000 0.00085 -0.00613 0.00000 56 6 Cl 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 57 2S -0.00012 0.00000 -0.00003 -0.00074 0.00000 58 3PX 0.00001 0.00000 0.00000 0.00111 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 60 3PZ -0.00001 0.00000 0.00001 -0.00085 0.00000 61 4PX 0.00162 0.00000 0.00029 0.00600 0.00000 62 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00070 63 4PZ -0.00150 0.00000 0.00085 -0.00613 0.00000 31 32 33 34 35 31 5PZ 0.07694 32 3 Cl 1S -0.00011 0.72545 33 2S -0.00064 0.42906 0.36940 34 3PX 0.00000 0.00000 0.00000 0.56096 35 3PY 0.00055 0.00000 0.00000 0.00000 0.41089 36 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.38007 0.00000 38 4PY 0.00248 0.00000 0.00000 0.00000 0.25359 39 4PZ 0.00400 0.00000 0.00000 0.00000 0.00000 40 4 Cl 1S -0.00011 0.00000 0.00000 0.00000 0.00000 41 2S -0.00064 0.00000 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00248 0.00000 -0.00008 0.00000 -0.00001 47 4PZ 0.00400 0.00000 0.00000 0.00000 0.00000 48 5 Cl 1S -0.00011 0.00000 -0.00006 0.00000 0.00000 49 2S -0.00064 -0.00006 -0.00032 -0.00027 -0.00004 50 3PX 0.00055 0.00000 -0.00004 0.00000 0.00000 51 3PY 0.00000 0.00000 -0.00027 0.00000 0.00000 52 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 53 4PX 0.00248 -0.00016 -0.00069 -0.00037 0.00036 54 4PY 0.00000 -0.00044 -0.00286 -0.00036 -0.00040 55 4PZ 0.00400 0.00000 0.00000 0.00000 0.00000 56 6 Cl 1S -0.00011 0.00000 -0.00006 0.00000 0.00000 57 2S -0.00064 -0.00006 -0.00032 -0.00027 -0.00004 58 3PX 0.00055 0.00000 -0.00004 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00027 0.00000 0.00000 60 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 61 4PX 0.00248 -0.00016 -0.00069 -0.00037 0.00036 62 4PY 0.00000 -0.00044 -0.00286 -0.00036 -0.00040 63 4PZ 0.00400 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.52080 37 4PX 0.00000 0.63672 38 4PY 0.00000 0.00000 0.39044 39 4PZ 0.35334 0.00000 0.00000 0.59234 40 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.72545 41 2S 0.00000 0.00000 -0.00008 0.00000 0.42906 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.00081 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 48 5 Cl 1S 0.00000 -0.00044 -0.00016 0.00000 0.00000 49 2S 0.00000 -0.00286 -0.00069 0.00000 -0.00006 50 3PX 0.00000 -0.00040 0.00036 0.00000 0.00000 51 3PY 0.00000 -0.00036 -0.00037 0.00000 0.00000 52 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 53 4PX 0.00000 -0.00347 0.00277 0.00000 -0.00016 54 4PY 0.00000 -0.00195 -0.00347 0.00000 -0.00044 55 4PZ -0.00006 0.00000 0.00000 -0.00085 0.00000 56 6 Cl 1S 0.00000 -0.00044 -0.00016 0.00000 0.00000 57 2S 0.00000 -0.00286 -0.00069 0.00000 -0.00006 58 3PX 0.00000 -0.00040 0.00036 0.00000 0.00000 59 3PY 0.00000 -0.00036 -0.00037 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 4PX 0.00000 -0.00347 0.00277 0.00000 -0.00016 62 4PY 0.00000 -0.00195 -0.00347 0.00000 -0.00044 63 4PZ -0.00006 0.00000 0.00000 -0.00085 0.00000 41 42 43 44 45 41 2S 0.36940 42 3PX 0.00000 0.56096 43 3PY 0.00000 0.00000 0.41089 44 3PZ 0.00000 0.00000 0.00000 0.52080 45 4PX 0.00000 0.38007 0.00000 0.00000 0.63672 46 4PY 0.00000 0.00000 0.25359 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.35334 0.00000 48 5 Cl 1S -0.00006 0.00000 0.00000 0.00000 -0.00044 49 2S -0.00032 -0.00027 -0.00004 0.00000 -0.00286 50 3PX -0.00004 0.00000 0.00000 0.00000 -0.00040 51 3PY -0.00027 0.00000 0.00000 0.00000 -0.00036 52 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PX -0.00069 -0.00037 0.00036 0.00000 -0.00347 54 4PY -0.00286 -0.00036 -0.00040 0.00000 -0.00195 55 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 56 6 Cl 1S -0.00006 0.00000 0.00000 0.00000 -0.00044 57 2S -0.00032 -0.00027 -0.00004 0.00000 -0.00286 58 3PX -0.00004 0.00000 0.00000 0.00000 -0.00040 59 3PY -0.00027 0.00000 0.00000 0.00000 -0.00036 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PX -0.00069 -0.00037 0.00036 0.00000 -0.00347 62 4PY -0.00286 -0.00036 -0.00040 0.00000 -0.00195 63 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 46 47 48 49 50 46 4PY 0.39044 47 4PZ 0.00000 0.59234 48 5 Cl 1S -0.00016 0.00000 0.72545 49 2S -0.00069 0.00000 0.42906 0.36940 50 3PX 0.00036 0.00000 0.00000 0.00000 0.41089 51 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 52 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 53 4PX 0.00277 0.00000 0.00000 0.00000 0.25359 54 4PY -0.00347 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 -0.00085 0.00000 0.00000 0.00000 56 6 Cl 1S -0.00016 0.00000 0.00000 0.00000 0.00000 57 2S -0.00069 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 61 4PX 0.00277 0.00000 0.00000 -0.00008 -0.00001 62 4PY -0.00347 0.00000 0.00000 0.00000 0.00000 63 4PZ 0.00000 -0.00085 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PY 0.56096 52 3PZ 0.00000 0.52080 53 4PX 0.00000 0.00000 0.39044 54 4PY 0.38007 0.00000 0.00000 0.63672 55 4PZ 0.00000 0.35334 0.00000 0.00000 0.59234 56 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 -0.00008 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PX 0.00000 0.00000 -0.00081 0.00000 0.00000 62 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 56 57 58 59 60 56 6 Cl 1S 0.72545 57 2S 0.42906 0.36940 58 3PX 0.00000 0.00000 0.41089 59 3PY 0.00000 0.00000 0.00000 0.56096 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.52080 61 4PX 0.00000 0.00000 0.25359 0.00000 0.00000 62 4PY 0.00000 0.00000 0.00000 0.38007 0.00000 63 4PZ 0.00000 0.00000 0.00000 0.00000 0.35334 61 62 63 61 4PX 0.39044 62 4PY 0.00000 0.63672 63 4PZ 0.00000 0.00000 0.59234 Gross orbital populations: 1 1 1 Ru 1S 1.98346 2 2S 0.35942 3 3S 0.04034 4 4PX 2.00274 5 4PY 2.00274 6 4PZ 2.00310 7 5PX 0.26715 8 5PY 0.26715 9 5PZ 0.17092 10 6PX 0.02925 11 6PY 0.02925 12 6PZ 0.03537 13 7D 0 1.00274 14 7D+1 0.96736 15 7D-1 0.96736 16 7D+2 0.83969 17 7D-2 1.75557 18 8D 0 0.10235 19 8D+1 0.26005 20 8D-1 0.26005 21 8D+2 0.30961 22 8D-2 0.28786 23 2 N 1S 1.99898 24 2S 0.99540 25 3S 0.95676 26 4PX 0.79058 27 4PY 0.79058 28 4PZ 0.96032 29 5PX 0.20800 30 5PY 0.20800 31 5PZ 0.19843 32 3 Cl 1S 1.16846 33 2S 0.77224 34 3PX 0.94574 35 3PY 0.72281 36 3PZ 0.88898 37 4PX 1.01010 38 4PY 0.75160 39 4PZ 0.97741 40 4 Cl 1S 1.16846 41 2S 0.77224 42 3PX 0.94574 43 3PY 0.72281 44 3PZ 0.88898 45 4PX 1.01010 46 4PY 0.75160 47 4PZ 0.97741 48 5 Cl 1S 1.16846 49 2S 0.77224 50 3PX 0.72281 51 3PY 0.94574 52 3PZ 0.88898 53 4PX 0.75160 54 4PY 1.01010 55 4PZ 0.97741 56 6 Cl 1S 1.16846 57 2S 0.77224 58 3PX 0.72281 59 3PY 0.94574 60 3PZ 0.88898 61 4PX 0.75160 62 4PY 1.01010 63 4PZ 0.97741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ru 14.636212 0.392176 0.228792 0.228792 0.228792 0.228792 2 N 0.392176 6.688754 0.006530 0.006530 0.006530 0.006530 3 Cl 0.228792 0.006530 7.039150 -0.001060 -0.018032 -0.018032 4 Cl 0.228792 0.006530 -0.001060 7.039150 -0.018032 -0.018032 5 Cl 0.228792 0.006530 -0.018032 -0.018032 7.039150 -0.001060 6 Cl 0.228792 0.006530 -0.018032 -0.018032 -0.001060 7.039150 Mulliken atomic charges: 1 1 Ru 0.056446 2 N -0.107049 3 Cl -0.237349 4 Cl -0.237349 5 Cl -0.237349 6 Cl -0.237349 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ru 0.056446 2 N -0.107049 3 Cl -0.237349 4 Cl -0.237349 5 Cl -0.237349 6 Cl -0.237349 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 856.1988 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6033 Tot= 1.6033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1365 YY= -96.1365 ZZ= -79.7712 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4551 YY= -5.4551 ZZ= 10.9102 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1547 XYY= 0.0000 XXY= 0.0000 XXZ= 7.5747 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5747 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.4419 YYYY= -999.4419 ZZZZ= -272.8917 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.2655 XXZZ= -199.1919 YYZZ= -199.1919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.086499936520D+02 E-N=-8.690611942674D+02 KE= 1.093691283691D+02 Symmetry A1 KE= 7.092487409074D+01 Symmetry A2 KE= 8.711175367503D+00 Symmetry B1 KE= 1.486653945543D+01 Symmetry B2 KE= 1.486653945543D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.33154 22.05989 2 (A1)--O -2.90789 1.36229 3 (A1)--O -1.82295 2.12909 4 (E)--O -1.76596 2.15962 5 (E)--O -1.76596 2.15962 6 (A1)--O -0.69531 2.46068 7 (A1)--O -0.64254 0.55010 8 (E)--O -0.62720 0.56157 9 (E)--O -0.62720 0.56157 10 (B2)--O -0.62549 0.59084 11 (E)--O -0.31265 1.92138 12 (E)--O -0.31265 1.92138 13 (A1)--O -0.31184 2.08963 14 (B2)--O -0.26335 1.52510 15 (B1)--O -0.25176 1.66805 16 (A1)--O -0.23999 0.92889 17 (E)--O -0.20351 0.90724 18 (E)--O -0.20351 0.90724 19 (A1)--O -0.18160 0.86086 20 (E)--O -0.16020 0.94274 21 (E)--O -0.16020 0.94274 22 (B2)--O -0.15397 0.90507 23 (E)--O -0.14984 0.94071 24 (E)--O -0.14984 0.94071 25 (B1)--O -0.13956 1.71378 26 (A2)--O -0.13097 0.97377 27 (E)--V -0.01378 2.42185 28 (E)--V -0.01378 2.42185 29 (B2)--V -0.00060 2.18724 30 (A1)--V 0.04126 2.14577 31 (A1)--V 0.14942 0.21193 32 (E)--V 0.15673 0.21901 33 (E)--V 0.15673 0.21901 34 (A1)--V 0.17552 0.63702 35 (A1)--V 0.30154 0.92054 36 (E)--V 0.37559 0.99913 37 (E)--V 0.37559 0.99913 38 (A1)--V 0.55740 2.65208 39 (B1)--V 0.55978 1.63736 40 (E)--V 0.60279 1.66429 41 (E)--V 0.60279 1.66429 42 (A1)--V 0.64065 1.30364 43 (B2)--V 0.65610 1.55292 44 (E)--V 0.67665 1.78322 45 (E)--V 0.67665 1.78322 46 (B1)--V 0.79371 1.56720 47 (A1)--V 0.83057 1.82555 48 (E)--V 0.85946 1.65342 49 (E)--V 0.85946 1.65342 50 (B2)--V 0.88310 1.68210 51 (E)--V 0.91289 1.71368 52 (E)--V 0.91289 1.71368 53 (A1)--V 0.96827 1.84356 54 (E)--V 0.99847 1.82127 55 (E)--V 0.99847 1.82127 56 (A2)--V 1.00186 1.76249 57 (B2)--V 1.00251 2.03211 58 (A1)--V 1.14418 2.72475 59 (A1)--V 4.70162 2.23383 60 (B2)--V 7.28756 2.73778 61 (A1)--V 8.87927 2.93769 62 (E)--V 9.61407 3.22702 63 (E)--V 9.61407 3.22702 Total kinetic energy from orbitals= 1.093691283691D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|Cl4N1Ru1(1-)|PCUSER|19-Jul-2005|0||# OPT B3LYP/LANL2DZ POP=FULL||Title Card Required||-1,1|Ru,0.,0.,0.24551 03261|N,0.,0.,1.8774412449|Cl,2.3453017255,0.,-0.3521256333|Cl,-2.3453 017255,0.,-0.3521256333|Cl,0.,2.3453017255,-0.3521256333|Cl,0.,-2.3453 017255,-0.3521256333||Version=x86-Win32-G03RevB.03|State=1-A1|HF=-208. 6237335|RMSD=3.635e-009|RMSF=4.847e-005|Dipole=0.,0.,0.6308019|PG=C04V [C4(Ru1N1),2SGV(Cl2)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 19 16:55:02 2005.