Entering Link 1 = C:\G03W\l1.exe PID= 5640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-May-2010 ****************************************** %chk=C:\root\Projekte\Praesentation\www\homepage\L\laf\nh3\nh3_opt_mp2.chk -------------------------------------------------- # opt mp2/6-311+g(2d,p) geom=connectivity pop=full -------------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=3/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=3/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=3/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.26258 -0.51422 0. H 0.5959 -1.45704 0. H 0.59592 -0.04282 0.8165 H 0.59592 -0.04282 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 240.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.262582 -0.514223 0.000000 2 1 0 0.595904 -1.457036 0.000000 3 1 0 0.595921 -0.042823 0.816497 4 1 0 0.595921 -0.042823 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471404 -0.233333 4 1 0 0.816497 -0.471404 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520333 311.9520333 188.0456811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848828056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 30 15 NBsUse= 45 1.00D-06 NBFU= 30 15 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) 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= 1535780. SCF Done: E(RHF) = -56.2155873427 A.U. after 11 cycles Convg = 0.2312D-08 -V/T = 2.0003 S**2 = 0.0000 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7316865493D-02 E2= -0.2444689189D-01 alpha-beta T2 = 0.4647804570D-01 E2= -0.1618876255D+00 beta-beta T2 = 0.7316865493D-02 E2= -0.2444689189D-01 ANorm= 0.1030102799D+01 E2 = -0.2107814093D+00 EUMP2 = -0.56426368752041D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1457163. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53536 -1.14486 -0.63915 -0.63915 -0.42138 Alpha virt. eigenvalues -- 0.10300 0.15664 0.15664 0.19671 0.27837 Alpha virt. eigenvalues -- 0.27837 0.31237 0.64492 0.64492 0.78468 Alpha virt. eigenvalues -- 0.93447 0.93447 0.99163 1.10741 1.10741 Alpha virt. eigenvalues -- 1.14851 1.40462 1.63218 1.63218 1.78590 Alpha virt. eigenvalues -- 1.95416 1.95416 2.28487 2.54500 2.54500 Alpha virt. eigenvalues -- 2.75069 2.85135 2.85135 2.92970 2.92970 Alpha virt. eigenvalues -- 3.13098 4.45596 5.07950 5.07950 5.26508 Alpha virt. eigenvalues -- 5.26508 5.31746 5.74157 5.74157 37.09376 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O EIGENVALUES -- -15.53536 -1.14486 -0.63915 -0.63915 -0.42138 1 1 N 1S 0.55762 -0.10798 0.00000 0.00000 -0.03018 2 2S 0.46825 -0.17838 0.00000 0.00000 -0.05157 3 2PX 0.00000 0.00000 0.20937 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.20937 0.00000 5 2PZ -0.00163 -0.03151 0.00000 0.00000 0.24950 6 3S 0.00509 0.47385 0.00000 0.00000 0.15560 7 3PX 0.00000 0.00000 0.31833 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31833 0.00000 9 3PZ 0.00062 -0.04781 0.00000 0.00000 0.38815 10 4S -0.00085 0.31752 0.00000 0.00000 0.22381 11 4PX 0.00000 0.00000 0.21258 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.21258 0.00000 13 4PZ -0.00016 -0.01478 0.00000 0.00000 0.40001 14 5S -0.00009 0.06338 0.00000 0.00000 -0.04297 15 5PX 0.00000 0.00000 0.01673 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.01673 0.00000 17 5PZ 0.00016 -0.01292 0.00000 0.00000 0.10697 18 6D 0 -0.00004 -0.00450 0.00000 0.00000 -0.00291 19 6D+1 0.00000 0.00000 -0.01087 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.01087 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.01116 0.00000 22 6D-2 0.00000 0.00000 -0.01116 0.00000 0.00000 23 7D 0 0.00016 0.00124 0.00000 0.00000 -0.02453 24 7D+1 0.00000 0.00000 -0.02209 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.02209 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00685 0.00000 27 7D-2 0.00000 0.00000 -0.00685 0.00000 0.00000 28 2 H 1S 0.00027 0.09044 0.00000 0.17034 -0.03869 29 2S 0.00017 0.10655 0.00000 0.24686 -0.06385 30 3S 0.00018 -0.02772 0.00000 0.06001 0.00983 31 4PX 0.00000 0.00000 0.01317 0.00000 0.00000 32 4PY -0.00007 -0.02432 0.00000 -0.02673 0.01079 33 4PZ 0.00000 0.00670 0.00000 0.01504 0.01883 34 3 H 1S 0.00027 0.09044 -0.14752 -0.08517 -0.03869 35 2S 0.00017 0.10655 -0.21378 -0.12343 -0.06385 36 3S 0.00018 -0.02772 -0.05197 -0.03000 0.00983 37 4PX 0.00006 0.02106 -0.01676 -0.01728 -0.00935 38 4PY 0.00003 0.01216 -0.01728 0.00319 -0.00540 39 4PZ 0.00000 0.00670 -0.01303 -0.00752 0.01883 40 4 H 1S 0.00027 0.09044 0.14752 -0.08517 -0.03869 41 2S 0.00017 0.10655 0.21378 -0.12343 -0.06385 42 3S 0.00018 -0.02772 0.05197 -0.03000 0.00983 43 4PX -0.00006 -0.02106 -0.01676 0.01728 0.00935 44 4PY 0.00003 0.01216 0.01728 0.00319 -0.00540 45 4PZ 0.00000 0.00670 0.01303 -0.00752 0.01883 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V EIGENVALUES -- 0.10300 0.15664 0.15664 0.19671 0.27837 1 1 N 1S 0.02809 0.00000 0.00000 0.02146 0.00000 2 2S 0.04770 0.00000 0.00000 0.03476 0.00000 3 2PX 0.00000 -0.05708 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.05708 0.00000 -0.12063 5 2PZ 0.04009 0.00000 0.00000 -0.09194 0.00000 6 3S -0.10293 0.00000 0.00000 -0.05914 0.00000 7 3PX 0.00000 -0.10260 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.10260 0.00000 -0.10154 9 3PZ 0.08949 0.00000 0.00000 -0.05836 0.00000 10 4S -0.61228 0.00000 0.00000 -0.60868 0.00000 11 4PX 0.00000 -0.52816 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.52816 0.00000 -0.78386 13 4PZ 0.14314 0.00000 0.00000 -0.51854 0.00000 14 5S 3.96943 0.00000 0.00000 -0.21404 0.00000 15 5PX 0.00000 1.98795 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 1.98795 0.00000 -1.53182 17 5PZ -0.92442 0.00000 0.00000 1.32539 0.00000 18 6D 0 0.00230 0.00000 0.00000 0.00141 0.00000 19 6D+1 0.00000 0.00221 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00221 0.00000 -0.00405 21 6D+2 0.00000 0.00000 0.00204 0.00000 -0.00728 22 6D-2 0.00000 0.00204 0.00000 0.00000 0.00000 23 7D 0 0.01816 0.00000 0.00000 0.00925 0.00000 24 7D+1 0.00000 0.06305 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.06305 0.00000 0.00324 26 7D+2 0.00000 0.00000 0.07760 0.00000 -0.02488 27 7D-2 0.00000 0.07760 0.00000 0.00000 0.00000 28 2 H 1S -0.01560 0.00000 -0.03829 0.01699 0.05986 29 2S 0.20868 0.00000 0.31846 -0.01078 -0.08258 30 3S -1.25339 0.00000 -1.38546 0.40149 3.39561 31 4PX 0.00000 0.01435 0.00000 0.00000 0.00000 32 4PY -0.00846 0.00000 -0.03279 -0.00157 0.01233 33 4PZ 0.00346 0.00000 0.01439 0.00980 -0.01281 34 3 H 1S -0.01560 0.03316 0.01914 0.01699 -0.02993 35 2S 0.20868 -0.27579 -0.15923 -0.01078 0.04129 36 3S -1.25339 1.19984 0.69273 0.40149 -1.69781 37 4PX 0.00733 -0.02100 -0.02041 0.00136 0.00905 38 4PY 0.00423 -0.02041 0.00257 0.00079 -0.00334 39 4PZ 0.00346 -0.01246 -0.00719 0.00980 0.00641 40 4 H 1S -0.01560 -0.03316 0.01914 0.01699 -0.02993 41 2S 0.20868 0.27579 -0.15923 -0.01078 0.04129 42 3S -1.25339 -1.19984 0.69273 0.40149 -1.69781 43 4PX -0.00733 -0.02100 0.02041 -0.00136 -0.00905 44 4PY 0.00423 0.02041 0.00257 0.00079 -0.00334 45 4PZ 0.00346 0.01246 -0.00719 0.00980 0.00641 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V EIGENVALUES -- 0.27837 0.31237 0.64492 0.64492 0.78468 1 1 N 1S 0.00000 -0.03908 0.00000 0.00000 0.02477 2 2S 0.00000 -0.06310 0.00000 0.00000 0.04426 3 2PX 0.12063 0.00000 0.00000 -0.03301 0.00000 4 2PY 0.00000 0.00000 0.03301 0.00000 0.00000 5 2PZ 0.00000 -0.06938 0.00000 0.00000 -0.01315 6 3S 0.00000 0.07702 0.00000 0.00000 0.00467 7 3PX 0.10154 0.00000 0.00000 -0.18417 0.00000 8 3PY 0.00000 0.00000 0.18417 0.00000 0.00000 9 3PZ 0.00000 -0.07223 0.00000 0.00000 -0.02750 10 4S 0.00000 1.70067 0.00000 0.00000 -1.89096 11 4PX 0.78386 0.00000 0.00000 -1.77575 0.00000 12 4PY 0.00000 0.00000 1.77575 0.00000 0.00000 13 4PZ 0.00000 -0.49632 0.00000 0.00000 1.02400 14 5S 0.00000 6.41207 0.00000 0.00000 4.15248 15 5PX 1.53182 0.00000 0.00000 1.72329 0.00000 16 5PY 0.00000 0.00000 -1.72329 0.00000 0.00000 17 5PZ 0.00000 -1.02097 0.00000 0.00000 -0.97206 18 6D 0 0.00000 0.00596 0.00000 0.00000 -0.01627 19 6D+1 0.00405 0.00000 0.00000 -0.02141 0.00000 20 6D-1 0.00000 0.00000 0.02141 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.02815 0.00000 0.00000 22 6D-2 0.00728 0.00000 0.00000 -0.02815 0.00000 23 7D 0 0.00000 0.02362 0.00000 0.00000 -0.05008 24 7D+1 -0.00324 0.00000 0.00000 0.18144 0.00000 25 7D-1 0.00000 0.00000 -0.18144 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.15944 0.00000 0.00000 27 7D-2 0.02488 0.00000 0.00000 0.15944 0.00000 28 2 H 1S 0.00000 -0.05275 -0.09917 0.00000 0.05663 29 2S 0.00000 0.03637 -2.31652 0.00000 1.77334 30 3S 0.00000 -3.19788 2.91637 0.00000 -2.25737 31 4PX 0.00856 0.00000 0.00000 -0.03034 0.00000 32 4PY 0.00000 0.00037 0.14522 0.00000 -0.05328 33 4PZ 0.00000 -0.00404 -0.03355 0.00000 0.04136 34 3 H 1S 0.05184 -0.05275 0.04959 -0.08589 0.05663 35 2S -0.07151 0.03637 1.15826 -2.00617 1.77334 36 3S 2.94069 -3.19788 -1.45818 2.52565 -2.25737 37 4PX -0.00711 -0.00032 0.04974 -0.11650 0.04615 38 4PY -0.00905 -0.00018 0.05906 -0.04974 0.02664 39 4PZ -0.01110 -0.00404 0.01678 -0.02906 0.04136 40 4 H 1S -0.05184 -0.05275 0.04959 0.08589 0.05663 41 2S 0.07151 0.03637 1.15826 2.00617 1.77334 42 3S -2.94069 -3.19788 -1.45818 -2.52565 -2.25737 43 4PX -0.00711 0.00032 -0.04974 -0.11650 -0.04615 44 4PY 0.00905 -0.00018 0.05906 0.04974 0.02664 45 4PZ 0.01110 -0.00404 0.01678 0.02906 0.04136 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V EIGENVALUES -- 0.93447 0.93447 0.99163 1.10741 1.10741 1 1 N 1S 0.00000 0.00000 0.02900 0.00000 0.00000 2 2S 0.00000 0.00000 0.05748 0.00000 0.00000 3 2PX -0.27147 0.00000 0.00000 0.01046 0.00000 4 2PY 0.00000 -0.27147 0.00000 0.00000 0.01046 5 2PZ 0.00000 0.00000 0.24431 0.00000 0.00000 6 3S 0.00000 0.00000 -0.44687 0.00000 0.00000 7 3PX -0.71549 0.00000 0.00000 0.00820 0.00000 8 3PY 0.00000 -0.71549 0.00000 0.00000 0.00820 9 3PZ 0.00000 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0.00008 33 4PZ 0.00001 0.00063 0.00002 0.00000 -0.00003 34 3 H 1S 0.00027 0.00071 0.00003 0.00024 0.00008 35 2S 0.00082 0.00230 0.00002 0.00017 0.00006 36 3S 0.00023 -0.00046 0.00000 0.00000 0.00000 37 4PX 0.00002 0.00005 0.00000 0.00003 0.00003 38 4PY 0.00002 0.00002 0.00000 0.00003 0.00000 39 4PZ 0.00000 0.00063 0.00002 -0.00002 -0.00001 40 4 H 1S 0.00027 0.00071 0.00003 0.00024 0.00008 41 2S 0.00082 0.00230 0.00002 0.00017 0.00006 42 3S 0.00023 -0.00046 0.00000 0.00000 0.00000 43 4PX 0.00002 0.00005 0.00000 0.00003 0.00003 44 4PY 0.00002 0.00002 0.00000 0.00003 0.00000 45 4PZ 0.00000 0.00063 0.00002 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00025 22 6D-2 0.00000 0.00025 23 7D 0 0.00000 0.00000 0.00121 24 7D+1 0.00000 0.00000 0.00000 0.00098 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00098 26 7D+2 0.00007 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00007 0.00000 0.00000 0.00000 28 2 H 1S 0.00046 0.00000 -0.00035 0.00000 0.00203 29 2S 0.00033 0.00000 -0.00037 0.00000 0.00192 30 3S 0.00001 0.00000 0.00001 0.00000 0.00009 31 4PX 0.00000 -0.00005 0.00000 0.00010 0.00000 32 4PY 0.00007 0.00000 0.00006 0.00000 0.00017 33 4PZ 0.00003 0.00000 0.00025 0.00000 -0.00026 34 3 H 1S 0.00012 0.00035 -0.00035 0.00152 0.00051 35 2S 0.00008 0.00025 -0.00037 0.00144 0.00048 36 3S 0.00000 0.00001 0.00001 0.00007 0.00002 37 4PX -0.00001 0.00005 0.00004 0.00005 0.00011 38 4PY -0.00001 -0.00001 0.00001 0.00011 0.00001 39 4PZ 0.00001 0.00002 0.00025 -0.00019 -0.00006 40 4 H 1S 0.00012 0.00035 -0.00035 0.00152 0.00051 41 2S 0.00008 0.00025 -0.00037 0.00144 0.00048 42 3S 0.00000 0.00001 0.00001 0.00007 0.00002 43 4PX -0.00001 0.00005 0.00004 0.00005 0.00011 44 4PY -0.00001 -0.00001 0.00001 0.00011 0.00001 45 4PZ 0.00001 0.00002 0.00025 -0.00019 -0.00006 26 27 28 29 30 26 7D+2 0.00009 27 7D-2 0.00000 0.00009 28 2 H 1S 0.00089 0.00000 0.07739 29 2S 0.00084 0.00000 0.07651 0.15274 30 3S 0.00004 0.00000 0.00548 0.01772 0.00893 31 4PX 0.00000 -0.00009 0.00000 0.00000 0.00000 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00022 0.00067 -0.00003 -0.00108 -0.00242 35 2S 0.00021 0.00063 -0.00108 -0.00637 -0.00824 36 3S 0.00001 0.00003 -0.00242 -0.00824 -0.00115 37 4PX -0.00006 0.00002 -0.00002 -0.00023 -0.00025 38 4PY -0.00002 -0.00006 0.00012 0.00069 -0.00005 39 4PZ 0.00001 0.00002 0.00000 0.00000 0.00000 40 4 H 1S 0.00022 0.00067 -0.00003 -0.00108 -0.00242 41 2S 0.00021 0.00063 -0.00108 -0.00637 -0.00824 42 3S 0.00001 0.00003 -0.00242 -0.00824 -0.00115 43 4PX -0.00006 0.00002 -0.00002 -0.00023 -0.00025 44 4PY -0.00002 -0.00006 0.00012 0.00069 -0.00005 45 4PZ 0.00001 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00035 32 4PY 0.00000 0.00285 33 4PZ 0.00000 0.00000 0.00125 34 3 H 1S 0.00007 0.00002 0.00000 0.07739 35 2S 0.00046 -0.00001 0.00000 0.07651 0.15274 36 3S 0.00010 -0.00039 0.00000 0.00548 0.01772 37 4PX 0.00001 0.00003 0.00000 0.00000 0.00000 38 4PY 0.00004 0.00011 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 40 4 H 1S 0.00007 0.00002 0.00000 -0.00003 -0.00108 41 2S 0.00046 -0.00001 0.00000 -0.00108 -0.00637 42 3S 0.00010 -0.00039 0.00000 -0.00242 -0.00824 43 4PX 0.00001 0.00003 0.00000 0.00009 0.00046 44 4PY 0.00004 0.00011 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.00893 37 4PX 0.00000 0.00222 38 4PY 0.00000 0.00000 0.00097 39 4PZ 0.00000 0.00000 0.00000 0.00125 40 4 H 1S -0.00242 0.00009 0.00000 0.00000 0.07739 41 2S -0.00824 0.00046 0.00000 0.00000 0.07651 42 3S -0.00115 -0.00029 0.00000 0.00000 0.00548 43 4PX -0.00029 0.00019 0.00000 0.00000 0.00000 44 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 41 42 43 44 45 41 2S 0.15274 42 3S 0.01772 0.00893 43 4PX 0.00000 0.00000 0.00222 44 4PY 0.00000 0.00000 0.00000 0.00097 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00125 Gross orbital populations: 1 1 1 N 1S 1.09433 2 2S 0.90067 3 2PX 0.22543 4 2PY 0.22543 5 2PZ 0.30446 6 3S 0.83326 7 3PX 0.54902 8 3PY 0.54902 9 3PZ 0.70106 10 4S 0.65666 11 4PX 0.36015 12 4PY 0.36015 13 4PZ 0.68392 14 5S 0.07540 15 5PX 0.01618 16 5PY 0.01618 17 5PZ 0.11403 18 6D 0 0.00032 19 6D+1 0.00139 20 6D-1 0.00139 21 6D+2 0.00161 22 6D-2 0.00161 23 7D 0 0.00006 24 7D+1 0.00728 25 7D-1 0.00728 26 7D+2 0.00271 27 7D-2 0.00271 28 2 H 1S 0.27116 29 2S 0.44804 30 3S 0.00217 31 4PX 0.00649 32 4PY 0.02559 33 4PZ 0.01597 34 3 H 1S 0.27116 35 2S 0.44804 36 3S 0.00217 37 4PX 0.02081 38 4PY 0.01126 39 4PZ 0.01597 40 4 H 1S 0.27116 41 2S 0.44804 42 3S 0.00217 43 4PX 0.02081 44 4PY 0.01126 45 4PZ 0.01597 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.530277 0.387152 0.387152 0.387152 2 H 0.387152 0.442925 -0.030327 -0.030327 3 H 0.387152 -0.030327 0.442925 -0.030327 4 H 0.387152 -0.030327 -0.030327 0.442925 Mulliken atomic charges: 1 1 N -0.691732 2 H 0.230577 3 H 0.230577 4 H 0.230577 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.4465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5783 Tot= 1.5783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0854 YY= -6.0854 ZZ= -9.4715 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1287 YY= 1.1287 ZZ= -2.2574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9941 ZZZ= -1.5398 XYY= 0.0000 XXY= -0.9941 XXZ= -0.8733 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8733 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6360 YYYY= -9.6360 ZZZZ= -12.6282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3348 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2120 XXZZ= -3.8522 YYZZ= -3.8522 XXYZ= 0.3348 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488280556D+01 E-N=-1.560390835813D+02 KE= 5.619794165967D+01 Symmetry A' KE= 5.356322368008D+01 Symmetry A" KE= 2.634717979592D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.53536 22.12205 2 (A1)--O -1.14486 1.79885 3 (E)--O -0.63915 1.31736 4 (E)--O -0.63915 1.31736 5 (A1)--O -0.42138 1.54335 6 (A1)--V 0.10300 0.28486 7 (E)--V 0.15664 0.23714 8 (E)--V 0.15664 0.23714 9 (A1)--V 0.19671 0.38367 10 (E)--V 0.27837 0.59285 11 (E)--V 0.27837 0.59285 12 (A1)--V 0.31237 0.70536 13 (E)--V 0.64492 1.02921 14 (E)--V 0.64492 1.02921 15 (A1)--V 0.78468 1.26615 16 (E)--V 0.93447 2.24182 17 (E)--V 0.93447 2.24182 18 (A1)--V 0.99163 2.26653 19 (E)--V 1.10741 1.55628 20 (E)--V 1.10741 1.55628 21 (A1)--V 1.14851 2.83422 22 (A1)--V 1.40462 1.82358 23 (E)--V 1.63218 2.07299 24 (E)--V 1.63218 2.07299 25 (A2)--V 1.78590 2.18369 26 (E)--V 1.95416 2.31877 27 (E)--V 1.95416 2.31877 28 (A1)--V 2.28487 2.70873 29 (E)--V 2.54500 2.90238 30 (E)--V 2.54500 2.90238 31 (A1)--V 2.75069 4.29780 32 (E)--V 2.85135 4.19173 33 (E)--V 2.85135 4.19173 34 (E)--V 2.92970 4.35920 35 (E)--V 2.92970 4.35920 36 (A1)--V 3.13098 4.72499 37 (A1)--V 4.45596 9.06095 38 (E)--V 5.07950 8.70296 39 (E)--V 5.07950 8.70296 40 (E)--V 5.26508 7.28474 41 (E)--V 5.26508 7.28474 42 (A1)--V 5.31746 7.31937 43 (E)--V 5.74157 8.42410 44 (E)--V 5.74157 8.42410 45 (A1)--V 37.09376 89.12829 Total kinetic energy from orbitals= 5.619794165967D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.015046340 0.000000181 0.000000000 2 1 0.005015333 -0.009389949 -0.000000001 3 1 0.005015503 0.004694883 0.008131883 4 1 0.005015503 0.004694885 -0.008131881 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046340 RMS 0.006870022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010524687 RMS 0.006998343 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-7.61221921D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01279107 RMS(Int)= 0.00013415 Iteration 2 RMS(Cart)= 0.00009949 RMS(Int)= 0.00006589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01052 0.00000 0.02203 0.01959 1.90932 R2 1.88973 0.01052 0.00000 0.02203 0.01959 1.90932 R3 1.88973 0.01052 0.00000 0.02203 0.01959 1.90932 A1 1.91063 -0.00163 0.00000 -0.01012 -0.00812 1.90251 A2 1.91063 -0.00163 0.00000 -0.01012 -0.00812 1.90251 A3 1.91063 -0.00023 0.00000 -0.00145 -0.00812 1.90251 A4 4.18879 0.00228 0.00000 0.01416 0.01958 4.20837 Item Value Threshold Converged? Maximum Force 0.010525 0.000450 NO RMS Force 0.006998 0.000300 NO Maximum Displacement 0.015294 0.001800 NO RMS Displacement 0.011095 0.001200 NO Predicted change in Energy=-3.704218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.254489 -0.514223 0.000000 2 1 0 0.598925 -1.464070 0.000000 3 1 0 0.598942 -0.039306 0.822588 4 1 0 0.598942 -0.039306 -0.822587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.010369 0.000000 3 H 1.010369 1.645175 0.000000 4 H 1.010369 1.645175 1.645175 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.103334 2 1 0 0.000000 0.949842 -0.241113 3 1 0 -0.822588 -0.474921 -0.241113 4 1 0 0.822588 -0.474921 -0.241113 --------------------------------------------------------------------- Rotational constants (GHZ): 304.6453993 304.6453993 185.2711621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9636432886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 30 15 NBsUse= 45 1.00D-06 NBFU= 30 15 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (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= 1535780. SCF Done: E(RHF) = -56.2153452307 A.U. after 9 cycles Convg = 0.6119D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7390407178D-02 E2= -0.2448846008D-01 alpha-beta T2 = 0.4708829729D-01 E2= -0.1624748172D+00 beta-beta T2 = 0.7390407178D-02 E2= -0.2448846008D-01 ANorm= 0.1030470335D+01 E2 = -0.2114517374D+00 EUMP2 = -0.56426796968049D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1457163. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006458535 0.000000078 0.000000000 2 1 0.002152835 -0.000869496 0.000000000 3 1 0.002152850 0.000434709 0.000752983 4 1 0.002152850 0.000434709 -0.000752983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458535 RMS 0.002196301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002453157 RMS 0.001685492 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.16D+00 RLast= 4.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49560 R2 0.01872 0.49560 R3 0.01872 0.01872 0.49560 A1 0.02210 0.02210 0.02210 0.15744 A2 0.02210 0.02210 0.02210 -0.00256 0.15744 A3 0.01973 0.01973 0.01973 -0.00261 -0.00261 A4 -0.04862 -0.04862 -0.04862 0.00627 0.00627 A3 A4 A3 0.15738 A4 0.00632 0.14478 Eigenvalues --- 0.11053 0.16000 0.16001 0.47688 0.47688 Eigenvalues --- 0.559531000.00000 RFO step: Lambda=-1.02101681D-04. Quartic linear search produced a step of 0.34428. Iteration 1 RMS(Cart)= 0.00882223 RMS(Int)= 0.00025773 Iteration 2 RMS(Cart)= 0.00014469 RMS(Int)= 0.00020644 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90932 0.00155 0.00675 0.00032 0.00431 1.91363 R2 1.90932 0.00155 0.00675 0.00032 0.00431 1.91363 R3 1.90932 0.00155 0.00675 0.00032 0.00431 1.91363 A1 1.90251 -0.00181 -0.00280 -0.01332 -0.01403 1.88848 A2 1.90251 -0.00181 -0.00280 -0.01332 -0.01403 1.88848 A3 1.90251 -0.00028 -0.00280 -0.00342 -0.01403 1.88848 A4 4.20837 0.00245 0.00674 0.01967 0.03247 4.24084 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.018887 0.001800 NO RMS Displacement 0.009094 0.001200 NO Predicted change in Energy=-5.897175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.244494 -0.514223 0.000000 2 1 0 0.602634 -1.461425 0.000000 3 1 0 0.602651 -0.040629 0.820297 4 1 0 0.602651 -0.040628 -0.820297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012648 0.000000 3 H 1.012648 1.640594 0.000000 4 H 1.012648 1.640594 1.640594 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.107445 2 1 0 0.000000 0.947198 -0.250705 3 1 0 -0.820297 -0.473599 -0.250705 4 1 0 0.820297 -0.473599 -0.250705 --------------------------------------------------------------------- Rotational constants (GHZ): 301.6711858 301.6711858 186.3071907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9415839820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 30 15 NBsUse= 45 1.00D-06 NBFU= 30 15 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (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= 1535780. SCF Done: E(RHF) = -56.2153255356 A.U. after 9 cycles Convg = 0.7992D-08 -V/T = 2.0014 S**2 = 0.0000 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7404650649D-02 E2= -0.2448971594D-01 alpha-beta T2 = 0.4723330502D-01 E2= -0.1626115340D+00 beta-beta T2 = 0.7404650649D-02 E2= -0.2448971594D-01 ANorm= 0.1030554514D+01 E2 = -0.2115909659D+00 EUMP2 = -0.56426916501518D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1457163. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003231530 0.000000039 0.000000000 2 1 0.001077177 -0.000012696 0.000000000 3 1 0.001077177 0.000006329 0.000010984 4 1 0.001077177 0.000006329 -0.000010984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231530 RMS 0.001077195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001393934 RMS 0.000829320 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 2.03D+00 RLast= 4.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55483 R2 0.07794 0.55483 R3 0.07794 0.07794 0.55483 A1 0.00997 0.00997 0.00997 0.15039 A2 0.00997 0.00997 0.00997 -0.00961 0.15039 A3 0.02658 0.02658 0.02658 -0.01543 -0.01543 A4 -0.03849 -0.03849 -0.03849 0.02793 0.02793 A3 A4 A3 0.14460 A4 0.03580 0.08755 Eigenvalues --- 0.03811 0.16000 0.16396 0.47688 0.47688 Eigenvalues --- 0.721421000.00000 RFO step: Lambda=-3.89486026D-06. Quartic linear search produced a step of 1.08069. Iteration 1 RMS(Cart)= 0.01074552 RMS(Int)= 0.00047792 Iteration 2 RMS(Cart)= 0.00018359 RMS(Int)= 0.00043648 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91363 0.00039 0.00465 -0.00111 0.00318 1.91680 R2 1.91363 0.00039 0.00465 -0.00111 0.00318 1.91680 R3 1.91363 0.00039 0.00465 -0.00111 0.00318 1.91680 A1 1.88848 -0.00109 -0.01516 -0.00159 -0.01681 1.87168 A2 1.88848 -0.00109 -0.01516 -0.00159 -0.01681 1.87168 A3 1.88848 -0.00019 -0.01516 0.00015 -0.01681 1.87168 A4 4.24084 0.00139 0.03509 0.00153 0.03680 4.27764 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.022015 0.001800 NO RMS Displacement 0.010970 0.001200 NO Predicted change in Energy=-5.097281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.232845 -0.514223 0.000000 2 1 0 0.606569 -1.457194 0.000000 3 1 0 0.606586 -0.042744 0.816633 4 1 0 0.606586 -0.042744 -0.816633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014329 0.000000 3 H 1.014329 1.633266 0.000000 4 H 1.014329 1.633266 1.633266 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.112121 2 1 0 0.000000 0.942966 -0.261615 3 1 0 -0.816633 -0.471483 -0.261615 4 1 0 0.816633 -0.471483 -0.261615 --------------------------------------------------------------------- Rotational constants (GHZ): 298.7691389 298.7691389 187.9829395 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9277328024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 30 15 NBsUse= 45 1.00D-06 NBFU= 30 15 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 1535780. SCF Done: E(RHF) = -56.2152628651 A.U. after 9 cycles Convg = 0.7519D-08 -V/T = 2.0014 S**2 = 0.0000 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7415083252D-02 E2= -0.2448918052D-01 alpha-beta T2 = 0.4735000673D-01 E2= -0.1627236212D+00 beta-beta T2 = 0.7415083252D-02 E2= -0.2448918052D-01 ANorm= 0.1030621256D+01 E2 = -0.2117019822D+00 EUMP2 = -0.56426964847325D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1457163. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000046563 -0.000000001 0.000000000 2 1 -0.000015520 0.000062170 0.000000000 3 1 -0.000015521 -0.000031085 -0.000053841 4 1 -0.000015521 -0.000031085 0.000053841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062170 RMS 0.000034744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063515 RMS 0.000042121 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.48D-01 RLast= 4.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50690 R2 0.03002 0.50690 R3 0.03002 0.03002 0.50690 A1 0.00683 0.00683 0.00683 0.15198 A2 0.00683 0.00683 0.00683 -0.00802 0.15198 A3 0.01546 0.01546 0.01546 -0.01723 -0.01723 A4 -0.02326 -0.02326 -0.02326 0.02677 0.02677 A3 A4 A3 0.14207 A4 0.04002 0.08631 Eigenvalues --- 0.04017 0.16000 0.16696 0.47688 0.47688 Eigenvalues --- 0.571941000.00000 RFO step: Lambda=-2.24054904D-08. Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00009205 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91680 -0.00006 0.00001 -0.00011 -0.00012 1.91669 R2 1.91680 -0.00006 0.00001 -0.00011 -0.00012 1.91669 R3 1.91680 -0.00006 0.00001 -0.00011 -0.00012 1.91669 A1 1.87168 -0.00001 -0.00003 -0.00004 -0.00006 1.87161 A2 1.87168 -0.00001 -0.00003 -0.00004 -0.00006 1.87161 A3 1.87168 0.00000 -0.00003 0.00000 -0.00006 1.87161 A4 4.27764 0.00001 0.00006 0.00004 0.00013 4.27777 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.102438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0143 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0143 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0143 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 107.2391 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2391 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.2391 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 245.0908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.232845 -0.514223 0.000000 2 1 0 0.606569 -1.457194 0.000000 3 1 0 0.606586 -0.042744 0.816633 4 1 0 0.606586 -0.042744 -0.816633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014329 0.000000 3 H 1.014329 1.633266 0.000000 4 H 1.014329 1.633266 1.633266 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.112121 2 1 0 0.000000 0.942966 -0.261615 3 1 0 -0.816633 -0.471483 -0.261615 4 1 0 0.816633 -0.471483 -0.261615 --------------------------------------------------------------------- Rotational constants (GHZ): 298.7691389 298.7691389 187.9829395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54169 -1.14127 -0.62974 -0.62974 -0.42743 Alpha virt. eigenvalues -- 0.10046 0.15894 0.15894 0.19629 0.27312 Alpha virt. eigenvalues -- 0.27312 0.31454 0.63955 0.63955 0.79405 Alpha virt. eigenvalues -- 0.93088 0.93088 0.98900 1.10156 1.10156 Alpha virt. eigenvalues -- 1.15259 1.38229 1.63588 1.63588 1.78803 Alpha virt. eigenvalues -- 1.93742 1.93742 2.32399 2.51246 2.51246 Alpha virt. eigenvalues -- 2.74183 2.83902 2.83902 2.90871 2.90871 Alpha virt. eigenvalues -- 3.11677 4.48456 5.07517 5.07517 5.27849 Alpha virt. eigenvalues -- 5.27849 5.30313 5.69716 5.69716 37.05190 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O EIGENVALUES -- -15.54169 -1.14127 -0.62974 -0.62974 -0.42743 1 1 N 1S 0.55765 -0.10760 0.00000 0.00000 -0.03310 2 2S 0.46827 -0.17786 0.00000 0.00000 -0.05652 3 2PX 0.00000 0.00000 0.00000 0.20812 0.00000 4 2PY 0.00000 0.00000 0.20812 0.00000 0.00000 5 2PZ -0.00177 -0.03357 0.00000 0.00000 0.24708 6 3S 0.00492 0.47461 0.00000 0.00000 0.17096 7 3PX 0.00000 0.00000 0.00000 0.31841 0.00000 8 3PY 0.00000 0.00000 0.31841 0.00000 0.00000 9 3PZ 0.00072 -0.05154 0.00000 0.00000 0.38349 10 4S -0.00094 0.32120 0.00000 0.00000 0.24101 11 4PX 0.00000 0.00000 0.00000 0.21739 0.00000 12 4PY 0.00000 0.00000 0.21739 0.00000 0.00000 13 4PZ -0.00013 -0.01629 0.00000 0.00000 0.39287 14 5S 0.00000 0.06470 0.00000 0.00000 -0.04585 15 5PX 0.00000 0.00000 0.00000 0.01547 0.00000 16 5PY 0.00000 0.00000 0.01547 0.00000 0.00000 17 5PZ 0.00015 -0.01474 0.00000 0.00000 0.10556 18 6D 0 -0.00001 -0.00374 0.00000 0.00000 -0.00314 19 6D+1 0.00000 0.00000 0.00000 -0.01159 0.00000 20 6D-1 0.00000 0.00000 -0.01159 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.01065 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.01065 0.00000 23 7D 0 0.00017 0.00157 0.00000 0.00000 -0.02650 24 7D+1 0.00000 0.00000 0.00000 -0.02428 0.00000 25 7D-1 0.00000 0.00000 -0.02428 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00735 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00735 0.00000 28 2 H 1S 0.00026 0.08899 0.16779 0.00000 -0.04213 29 2S 0.00027 0.10628 0.24637 0.00000 -0.06950 30 3S 0.00013 -0.02829 0.06672 0.00000 0.00921 31 4PX 0.00000 0.00000 0.00000 0.01330 0.00000 32 4PY -0.00011 -0.02395 -0.02568 0.00000 0.01136 33 4PZ 0.00001 0.00748 0.01604 0.00000 0.01700 34 3 H 1S 0.00026 0.08899 -0.08390 -0.14531 -0.04213 35 2S 0.00027 0.10628 -0.12319 -0.21336 -0.06950 36 3S 0.00013 -0.02829 -0.03336 -0.05778 0.00921 37 4PX 0.00009 0.02074 -0.01688 -0.01593 -0.00984 38 4PY 0.00005 0.01197 0.00356 -0.01688 -0.00568 39 4PZ 0.00001 0.00748 -0.00802 -0.01389 0.01700 40 4 H 1S 0.00026 0.08899 -0.08390 0.14531 -0.04213 41 2S 0.00027 0.10628 -0.12319 0.21336 -0.06950 42 3S 0.00013 -0.02829 -0.03336 0.05778 0.00921 43 4PX -0.00009 -0.02074 0.01688 -0.01593 0.00984 44 4PY 0.00005 0.01197 0.00356 0.01688 -0.00568 45 4PZ 0.00001 0.00748 -0.00802 0.01389 0.01700 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V EIGENVALUES -- 0.10046 0.15894 0.15894 0.19629 0.27312 1 1 N 1S 0.02770 0.00000 0.00000 0.02303 0.00000 2 2S 0.04688 0.00000 0.00000 0.03724 0.00000 3 2PX 0.00000 -0.05884 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.05884 0.00000 -0.12224 5 2PZ 0.04354 0.00000 0.00000 -0.08751 0.00000 6 3S -0.10058 0.00000 0.00000 -0.06412 0.00000 7 3PX 0.00000 -0.09793 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.09793 0.00000 -0.10758 9 3PZ 0.09685 0.00000 0.00000 -0.05285 0.00000 10 4S -0.57960 0.00000 0.00000 -0.64326 0.00000 11 4PX 0.00000 -0.53725 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.53725 0.00000 -0.75362 13 4PZ 0.14291 0.00000 0.00000 -0.50205 0.00000 14 5S 4.04994 0.00000 0.00000 -0.29546 0.00000 15 5PX 0.00000 1.95436 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 1.95436 0.00000 -1.48146 17 5PZ -1.03443 0.00000 0.00000 1.35362 0.00000 18 6D 0 0.00192 0.00000 0.00000 0.00130 0.00000 19 6D+1 0.00000 0.00215 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00215 0.00000 -0.00432 21 6D+2 0.00000 0.00000 0.00190 0.00000 -0.00707 22 6D-2 0.00000 0.00190 0.00000 0.00000 0.00000 23 7D 0 0.01250 0.00000 0.00000 0.00856 0.00000 24 7D+1 0.00000 0.06817 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.06817 0.00000 0.00115 26 7D+2 0.00000 0.00000 0.07296 0.00000 -0.02523 27 7D-2 0.00000 0.07296 0.00000 0.00000 0.00000 28 2 H 1S -0.01508 0.00000 -0.03788 0.01847 0.06313 29 2S 0.20127 0.00000 0.30361 -0.01959 -0.08714 30 3S -1.29970 0.00000 -1.32181 0.46170 3.29538 31 4PX 0.00000 0.01640 0.00000 0.00000 0.00000 32 4PY -0.00621 0.00000 -0.03150 -0.00031 0.01192 33 4PZ 0.00269 0.00000 0.01614 0.01017 -0.01356 34 3 H 1S -0.01508 0.03280 0.01894 0.01847 -0.03157 35 2S 0.20127 -0.26293 -0.15180 -0.01959 0.04357 36 3S -1.29970 1.14472 0.66090 0.46170 -1.64769 37 4PX 0.00538 -0.01953 -0.02074 0.00027 0.00908 38 4PY 0.00310 -0.02074 0.00442 0.00016 -0.00381 39 4PZ 0.00269 -0.01398 -0.00807 0.01017 0.00678 40 4 H 1S -0.01508 -0.03280 0.01894 0.01847 -0.03157 41 2S 0.20127 0.26293 -0.15180 -0.01959 0.04357 42 3S -1.29970 -1.14472 0.66090 0.46170 -1.64769 43 4PX -0.00538 -0.01953 0.02074 -0.00027 -0.00908 44 4PY 0.00310 0.02074 0.00442 0.00016 -0.00381 45 4PZ 0.00269 0.01398 -0.00807 0.01017 0.00678 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V EIGENVALUES -- 0.27312 0.31454 0.63955 0.63955 0.79405 1 1 N 1S 0.00000 -0.03850 0.00000 0.00000 0.02703 2 2S 0.00000 -0.06223 0.00000 0.00000 0.04802 3 2PX 0.12224 0.00000 -0.04411 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.04411 0.00000 5 2PZ 0.00000 -0.07759 0.00000 0.00000 -0.01138 6 3S 0.00000 0.07885 0.00000 0.00000 -0.01030 7 3PX 0.10758 0.00000 -0.18786 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18786 0.00000 9 3PZ 0.00000 -0.08023 0.00000 0.00000 -0.03142 10 4S 0.00000 1.65548 0.00000 0.00000 -1.78292 11 4PX 0.75362 0.00000 -1.65327 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.65327 0.00000 13 4PZ 0.00000 -0.55218 0.00000 0.00000 1.11070 14 5S 0.00000 6.62431 0.00000 0.00000 4.21475 15 5PX 1.48146 0.00000 1.69533 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -1.69533 0.00000 17 5PZ 0.00000 -1.19135 0.00000 0.00000 -1.09588 18 6D 0 0.00000 0.00593 0.00000 0.00000 -0.01416 19 6D+1 0.00432 0.00000 -0.02293 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.02293 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.02688 0.00000 22 6D-2 0.00707 0.00000 -0.02688 0.00000 0.00000 23 7D 0 0.00000 0.02518 0.00000 0.00000 -0.07590 24 7D+1 -0.00115 0.00000 0.18108 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.18108 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.13514 0.00000 27 7D-2 0.02523 0.00000 0.13514 0.00000 0.00000 28 2 H 1S 0.00000 -0.05240 0.00000 -0.10053 0.05555 29 2S 0.00000 0.03948 0.00000 -2.24207 1.77458 30 3S 0.00000 -3.28187 0.00000 2.93253 -2.31330 31 4PX 0.00906 0.00000 -0.02245 0.00000 0.00000 32 4PY 0.00000 -0.00016 0.00000 0.13073 -0.04577 33 4PZ 0.00000 -0.00399 0.00000 -0.03502 0.04179 34 3 H 1S 0.05467 -0.05240 -0.08706 0.05026 0.05555 35 2S -0.07546 0.03948 -1.94169 1.12104 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0.00578 0.00336 0.00073 41 2S 0.04815 0.01605 0.01379 0.01054 0.00225 42 3S 0.00843 0.00281 -0.00125 -0.00374 0.00071 43 4PX -0.00057 0.00108 0.00098 0.00024 -0.00006 44 4PY 0.00108 0.00039 0.00033 0.00008 0.00001 45 4PZ 0.00070 0.00023 0.00371 -0.00002 0.00001 16 17 18 19 20 16 5PY 0.00048 17 5PZ 0.00000 0.02272 18 6D 0 0.00000 0.00000 0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00027 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00027 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00007 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00026 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00026 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00097 0.00086 0.00002 0.00000 0.00035 29 2S 0.00301 0.00278 0.00001 0.00000 0.00026 30 3S 0.00095 -0.00051 0.00000 0.00000 0.00001 31 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 32 4PY -0.00009 0.00008 0.00000 0.00000 0.00009 33 4PZ 0.00001 0.00054 0.00002 0.00000 -0.00003 34 3 H 1S 0.00024 0.00086 0.00002 0.00026 0.00009 35 2S 0.00075 0.00278 0.00001 0.00020 0.00007 36 3S 0.00024 -0.00051 0.00000 0.00001 0.00000 37 4PX 0.00001 0.00006 0.00000 0.00004 0.00004 38 4PY 0.00002 0.00002 0.00000 0.00004 0.00000 39 4PZ 0.00000 0.00054 0.00002 -0.00002 -0.00001 40 4 H 1S 0.00024 0.00086 0.00002 0.00026 0.00009 41 2S 0.00075 0.00278 0.00001 0.00020 0.00007 42 3S 0.00024 -0.00051 0.00000 0.00001 0.00000 43 4PX 0.00001 0.00006 0.00000 0.00004 0.00004 44 4PY 0.00002 0.00002 0.00000 0.00004 0.00000 45 4PZ 0.00000 0.00054 0.00002 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00023 22 6D-2 0.00000 0.00023 23 7D 0 0.00000 0.00000 0.00141 24 7D+1 0.00000 0.00000 0.00000 0.00118 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00118 26 7D+2 0.00007 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00007 0.00000 0.00000 0.00000 28 2 H 1S 0.00040 0.00000 -0.00037 0.00000 0.00238 29 2S 0.00031 0.00000 -0.00039 0.00000 0.00232 30 3S 0.00001 0.00000 0.00001 0.00000 0.00013 31 4PX 0.00000 -0.00004 0.00000 0.00013 0.00000 32 4PY 0.00006 0.00000 0.00007 0.00000 0.00019 33 4PZ 0.00004 0.00000 0.00026 0.00000 -0.00027 34 3 H 1S 0.00010 0.00030 -0.00037 0.00178 0.00059 35 2S 0.00008 0.00023 -0.00039 0.00174 0.00058 36 3S 0.00000 0.00001 0.00001 0.00009 0.00003 37 4PX -0.00001 0.00004 0.00005 0.00005 0.00012 38 4PY -0.00001 -0.00001 0.00002 0.00012 0.00002 39 4PZ 0.00001 0.00003 0.00026 -0.00020 -0.00007 40 4 H 1S 0.00010 0.00030 -0.00037 0.00178 0.00059 41 2S 0.00008 0.00023 -0.00039 0.00174 0.00058 42 3S 0.00000 0.00001 0.00001 0.00009 0.00003 43 4PX -0.00001 0.00004 0.00005 0.00005 0.00012 44 4PY -0.00001 -0.00001 0.00002 0.00012 0.00002 45 4PZ 0.00001 0.00003 0.00026 -0.00020 -0.00007 26 27 28 29 30 26 7D+2 0.00011 27 7D-2 0.00000 0.00011 28 2 H 1S 0.00091 0.00000 0.07570 29 2S 0.00089 0.00000 0.07590 0.15365 30 3S 0.00005 0.00000 0.00620 0.02018 0.01067 31 4PX 0.00000 -0.00010 0.00000 0.00000 0.00000 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00023 0.00068 -0.00003 -0.00100 -0.00257 35 2S 0.00022 0.00066 -0.00100 -0.00603 -0.00890 36 3S 0.00001 0.00004 -0.00257 -0.00890 -0.00164 37 4PX -0.00006 0.00002 -0.00002 -0.00021 -0.00026 38 4PY -0.00002 -0.00006 0.00012 0.00072 -0.00004 39 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 40 4 H 1S 0.00023 0.00068 -0.00003 -0.00100 -0.00257 41 2S 0.00022 0.00066 -0.00100 -0.00603 -0.00890 42 3S 0.00001 0.00004 -0.00257 -0.00890 -0.00164 43 4PX -0.00006 0.00002 -0.00002 -0.00021 -0.00026 44 4PY -0.00002 -0.00006 0.00012 0.00072 -0.00004 45 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00035 32 4PY 0.00000 0.00272 33 4PZ 0.00000 0.00000 0.00120 34 3 H 1S 0.00007 0.00003 0.00000 0.07570 35 2S 0.00047 0.00005 0.00000 0.07590 0.15365 36 3S 0.00011 -0.00041 0.00000 0.00620 0.02018 37 4PX 0.00001 0.00003 0.00000 0.00000 0.00000 38 4PY 0.00004 0.00011 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 4 H 1S 0.00007 0.00003 0.00000 -0.00003 -0.00100 41 2S 0.00047 0.00005 0.00000 -0.00100 -0.00603 42 3S 0.00011 -0.00041 0.00000 -0.00257 -0.00890 43 4PX 0.00001 0.00003 0.00000 0.00010 0.00051 44 4PY 0.00004 0.00011 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 37 38 39 40 36 3S 0.01067 37 4PX 0.00000 0.00213 38 4PY 0.00000 0.00000 0.00095 39 4PZ 0.00000 0.00000 0.00000 0.00120 40 4 H 1S -0.00257 0.00010 0.00000 0.00000 0.07570 41 2S -0.00890 0.00051 0.00000 0.00000 0.07590 42 3S -0.00164 -0.00030 0.00000 0.00000 0.00620 43 4PX -0.00030 0.00019 0.00000 0.00000 0.00000 44 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 2S 0.15365 42 3S 0.02018 0.01067 43 4PX 0.00000 0.00000 0.00213 44 4PY 0.00000 0.00000 0.00000 0.00095 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 N 1S 1.09443 2 2S 0.90058 3 2PX 0.22243 4 2PY 0.22243 5 2PZ 0.29974 6 3S 0.84292 7 3PX 0.54551 8 3PY 0.54551 9 3PZ 0.69150 10 4S 0.67405 11 4PX 0.36882 12 4PY 0.36882 13 4PZ 0.67138 14 5S 0.07634 15 5PX 0.01510 16 5PY 0.01510 17 5PZ 0.11285 18 6D 0 0.00026 19 6D+1 0.00158 20 6D-1 0.00158 21 6D+2 0.00146 22 6D-2 0.00146 23 7D 0 0.00024 24 7D+1 0.00874 25 7D-1 0.00874 26 7D+2 0.00283 27 7D-2 0.00283 28 2 H 1S 0.26607 29 2S 0.44916 30 3S 0.00584 31 4PX 0.00649 32 4PY 0.02478 33 4PZ 0.01524 34 3 H 1S 0.26607 35 2S 0.44916 36 3S 0.00584 37 4PX 0.02021 38 4PY 0.01106 39 4PZ 0.01524 40 4 H 1S 0.26607 41 2S 0.44916 42 3S 0.00584 43 4PX 0.02021 44 4PY 0.01106 45 4PZ 0.01524 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.550206 0.382344 0.382344 0.382344 2 H 0.382344 0.448859 -0.031808 -0.031808 3 H 0.382344 -0.031808 0.448859 -0.031808 4 H 0.382344 -0.031808 -0.031808 0.448859 Mulliken atomic charges: 1 1 N -0.697239 2 H 0.232413 3 H 0.232413 4 H 0.232413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.7472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7116 Tot= 1.7116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1804 YY= -6.1804 ZZ= -9.3934 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0710 YY= 1.0710 ZZ= -2.1421 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9756 ZZZ= -1.6511 XYY= 0.0000 XXY= -0.9756 XXZ= -0.9482 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9482 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8842 YYYY= -9.8842 ZZZZ= -12.7498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3718 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2947 XXZZ= -3.8617 YYZZ= -3.8617 XXYZ= 0.3718 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.192773280244D+01 E-N=-1.556831589193D+02 KE= 5.613687874216D+01 Symmetry A' KE= 5.353036780743D+01 Symmetry A" KE= 2.606510934725D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.54169 22.12439 2 (A1)--O -1.14127 1.78826 3 (E)--O -0.62974 1.30326 4 (E)--O -0.62974 1.30326 5 (A1)--O -0.42743 1.54927 6 (A1)--V 0.10046 0.28770 7 (E)--V 0.15894 0.24138 8 (E)--V 0.15894 0.24138 9 (A1)--V 0.19629 0.38104 10 (E)--V 0.27312 0.59880 11 (E)--V 0.27312 0.59880 12 (A1)--V 0.31454 0.72009 13 (E)--V 0.63955 1.05076 14 (E)--V 0.63955 1.05076 15 (A1)--V 0.79405 1.29160 16 (E)--V 0.93088 2.21781 17 (E)--V 0.93088 2.21781 18 (A1)--V 0.98900 2.28260 19 (E)--V 1.10156 1.54955 20 (E)--V 1.10156 1.54955 21 (A1)--V 1.15259 2.77708 22 (A1)--V 1.38229 1.85637 23 (E)--V 1.63588 2.07139 24 (E)--V 1.63588 2.07139 25 (A2)--V 1.78803 2.18349 26 (E)--V 1.93742 2.30209 27 (E)--V 1.93742 2.30209 28 (A1)--V 2.32399 2.74030 29 (E)--V 2.51246 2.84780 30 (E)--V 2.51246 2.84780 31 (A1)--V 2.74183 4.33213 32 (E)--V 2.83902 4.27593 33 (E)--V 2.83902 4.27593 34 (E)--V 2.90871 4.24899 35 (E)--V 2.90871 4.24899 36 (A1)--V 3.11677 4.63279 37 (A1)--V 4.48456 9.06862 38 (E)--V 5.07517 8.71540 39 (E)--V 5.07517 8.71540 40 (E)--V 5.27849 7.33356 41 (E)--V 5.27849 7.33356 42 (A1)--V 5.30313 7.30252 43 (E)--V 5.69716 8.31892 44 (E)--V 5.69716 8.31892 45 (A1)--V 37.05190 89.11809 Total kinetic energy from orbitals= 5.613687874216D+01 1|1|UNPC-UNK|FOpt|RMP2-FC|6-311+G(2d,p)|H3N1|PCUSER|15-May-2010|0||# o pt mp2/6-311+g(2d,p) geom=connectivity pop=full||Title Card Required|| 0,1|N,0.232844519,-0.5142228983,0.|H,0.6065687139,-1.4571937224,-0.000 000108|H,0.6065857616,-0.0427443365,0.8166328418|H,0.6065857616,-0.042 7441495,-0.8166327338||Version=IA32W-G03RevE.01|State=1-A1|HF=-56.2152 629|MP2=-56.4269648|RMSD=7.519e-009|RMSF=3.474e-005|Thermal=0.|Dipole= 0.6610497,-0.000008,0.|PG=C03V [C3(N1),3SGV(H1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat May 15 23:27:42 2010.