Entering Gaussian System, Link 0=g09 Initial command: /usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/" Entering Link 1 = /usr/local/g09/l1.exe PID= 21009. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Jan-2016 ****************************************** -------------------------- # cc-pvdz gfprint pop=full -------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.751 0.194 0. O 0. -0.388 0. H -0.751 0.194 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751000 0.194000 0.000000 2 8 0 0.000000 -0.388000 0.000000 3 1 0 -0.751000 0.194000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950118 0.000000 3 H 1.502000 0.950118 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.751000 -0.465600 2 8 0 0.000000 0.000000 0.116400 3 1 0 0.000000 -0.751000 -0.465600 --------------------------------------------------------------------- Rotational constants (GHZ): 833.4921067 444.5516057 289.9198601 Standard basis: CC-pVDZ (5D, 7F) AO basis set (Overlap normalization): Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.419184325797 -0.879856487472 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 1.419184325797 -0.879856487472 0.1220000000D+00 0.1000000000D+01 Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 1.419184325797 -0.879856487472 0.7270000000D+00 0.1000000000D+01 Atom O2 Shell 4 S 7 bf 6 - 6 0.000000000000 0.000000000000 0.219964121868 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 5 S 7 bf 7 - 7 0.000000000000 0.000000000000 0.219964121868 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 6 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.219964121868 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 7 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.219964121868 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.219964121868 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 15 - 19 0.000000000000 0.000000000000 0.219964121868 0.1185000000D+01 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.419184325797 -0.879856487472 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.419184325797 -0.879856487472 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.419184325797 -0.879856487472 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2636625387 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 5.29D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=899045. 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. SCF Done: E(RHF) = -76.0270218692 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 Alpha virt. eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 Alpha virt. eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 Alpha virt. eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 Alpha virt. eigenvalues -- 3.34575 3.52032 3.87326 4.15604 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 1 1 H 1S -0.00028 0.19664 0.32943 -0.20637 0.00000 2 2S 0.00042 0.00987 0.08843 -0.03877 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 4 3PY 0.00059 -0.03777 -0.02324 0.03180 0.00000 5 3PZ -0.00050 0.02069 0.03278 0.00778 0.00000 6 2 O 1S 0.99709 -0.20851 0.00000 -0.07051 0.00000 7 2S 0.01533 0.44166 0.00000 0.15096 0.00000 8 3S -0.00262 0.37055 0.00000 0.35244 0.00000 9 4PX 0.00000 0.00000 0.00000 0.00000 0.63093 10 4PY 0.00000 0.00000 0.49100 0.00000 0.00000 11 4PZ -0.00179 -0.08026 0.00000 0.54612 0.00000 12 5PX 0.00000 0.00000 0.00000 0.00000 0.49530 13 5PY 0.00000 0.00000 0.21981 0.00000 0.00000 14 5PZ 0.00046 0.01423 0.00000 0.36440 0.00000 15 6D 0 0.00001 0.00126 0.00000 -0.01798 0.00000 16 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01831 17 6D-1 0.00000 0.00000 -0.02712 0.00000 0.00000 18 6D+2 -0.00015 -0.00309 0.00000 0.00460 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.00028 0.19664 -0.32943 -0.20637 0.00000 21 2S 0.00042 0.00987 -0.08843 -0.03877 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 23 3PY -0.00059 0.03777 -0.02324 -0.03180 0.00000 24 3PZ -0.00050 0.02069 -0.03278 0.00778 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 1 1 H 1S -0.05736 0.02438 0.94544 0.77982 0.56148 2 2S -0.83228 1.45858 -0.67483 -0.54297 0.11259 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.01819 -0.02133 0.07599 0.30237 -0.08600 5 3PZ -0.01667 0.01785 -0.15491 -0.06066 0.24578 6 2 O 1S -0.08470 0.00000 0.00000 0.05179 0.04908 7 2S 0.07170 0.00000 0.00000 -0.25498 -0.11616 8 3S 1.00958 0.00000 0.00000 0.32136 -0.76806 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 4PY 0.00000 -0.28107 -0.26539 0.00000 0.00000 11 4PZ -0.18794 0.00000 0.00000 0.33069 -0.75153 12 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 5PY 0.00000 -0.67110 -0.47510 0.00000 0.00000 14 5PZ -0.33396 0.00000 0.00000 -0.01731 1.29116 15 6D 0 0.00754 0.00000 0.00000 0.00137 -0.01192 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D-1 0.00000 0.02180 -0.11235 0.00000 0.00000 18 6D+2 -0.01036 0.00000 0.00000 -0.10806 -0.00658 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.05736 -0.02438 -0.94544 0.77982 0.56148 21 2S -0.83228 -1.45858 0.67483 -0.54297 0.11259 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.01819 -0.02133 0.07599 -0.30237 0.08600 24 3PZ -0.01667 -0.01785 0.15491 -0.06066 0.24578 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 1 1 H 1S 0.00000 -0.38329 0.33223 0.00000 0.00000 2 2S 0.00000 -0.83750 -0.21212 0.00000 0.00000 3 3PX 0.00072 0.00000 0.00000 0.68636 0.76853 4 3PY 0.00000 0.30080 -0.32477 0.00000 0.00000 5 3PZ 0.00000 -0.19091 -0.55042 0.00000 0.00000 6 2 O 1S 0.00000 0.00000 0.03828 0.00000 0.00000 7 2S 0.00000 0.00000 -0.52866 0.00000 0.00000 8 3S 0.00000 0.00000 0.51190 0.00000 0.00000 9 4PX -0.96763 0.00000 0.00000 0.00000 -0.03438 10 4PY 0.00000 -0.73129 0.00000 0.00000 0.00000 11 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 12 5PX 1.03124 0.00000 0.00000 0.00000 -0.62892 13 5PY 0.00000 1.77186 0.00000 0.00000 0.00000 14 5PZ 0.00000 0.00000 0.73469 0.00000 0.00000 15 6D 0 0.00000 0.00000 0.11514 0.00000 0.00000 16 6D+1 0.00401 0.00000 0.00000 0.00000 -0.16015 17 6D-1 0.00000 -0.04687 0.00000 0.00000 0.00000 18 6D+2 0.00000 0.00000 0.00231 0.00000 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.13020 0.00000 20 3 H 1S 0.00000 0.38329 0.33223 0.00000 0.00000 21 2S 0.00000 0.83750 -0.21212 0.00000 0.00000 22 3PX 0.00072 0.00000 0.00000 -0.68636 0.76853 23 3PY 0.00000 0.30080 0.32477 0.00000 0.00000 24 3PZ 0.00000 0.19091 -0.55042 0.00000 0.00000 16 17 18 19 20 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 1 1 H 1S -0.84001 -0.38827 -0.30714 -0.48425 0.00000 2 2S -0.39058 -0.09139 -0.32899 -0.15539 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 4 3PY 0.37339 -0.47886 0.72852 0.74408 0.00000 5 3PZ 0.02270 -0.69333 -0.55830 -0.53873 0.00000 6 2 O 1S -0.00133 0.00000 0.00000 -0.05007 0.00000 7 2S -1.59472 0.00000 0.00000 0.76301 0.00000 8 3S 3.05475 0.00000 0.00000 0.77692 0.00000 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00794 10 4PY 0.00000 -0.00344 0.84802 0.00000 0.00000 11 4PZ -0.12317 0.00000 0.00000 -0.67503 0.00000 12 5PX 0.00000 0.00000 0.00000 0.00000 -0.31702 13 5PY 0.00000 0.90137 0.15151 0.00000 0.00000 14 5PZ -0.96855 0.00000 0.00000 -0.17344 0.00000 15 6D 0 -0.11340 0.00000 0.00000 -0.05378 0.00000 16 6D+1 0.00000 0.00000 0.00000 0.00000 1.04510 17 6D-1 0.00000 0.03018 0.14264 0.00000 0.00000 18 6D+2 0.10791 0.00000 0.00000 0.22259 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.84001 0.38827 0.30714 -0.48425 0.00000 21 2S -0.39058 0.09139 0.32899 -0.15539 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 23 3PY -0.37339 -0.47886 0.72852 -0.74408 0.00000 24 3PZ 0.02270 0.69333 0.55830 -0.53873 0.00000 21 22 23 24 (A2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 3.34575 3.52032 3.87326 4.15604 1 1 H 1S 0.00000 -0.31669 -1.26352 1.11159 2 2S 0.00000 -0.03908 -0.19214 0.29097 3 3PX -0.37623 0.00000 0.00000 0.00000 4 3PY 0.00000 0.35703 0.62282 -0.61226 5 3PZ 0.00000 0.31793 -0.49973 0.49729 6 2 O 1S 0.00000 -0.01447 -0.06182 0.00000 7 2S 0.00000 -0.15549 -0.15289 0.00000 8 3S 0.00000 0.57546 2.29321 0.00000 9 4PX 0.00000 0.00000 0.00000 0.00000 10 4PY 0.00000 0.00000 0.00000 -0.48554 11 4PZ 0.00000 -0.02517 -0.41868 0.00000 12 5PX 0.00000 0.00000 0.00000 0.00000 13 5PY 0.00000 0.00000 0.00000 -1.15446 14 5PZ 0.00000 -0.54861 -0.92743 0.00000 15 6D 0 0.00000 1.08916 0.13090 0.00000 16 6D+1 0.00000 0.00000 0.00000 0.00000 17 6D-1 0.00000 0.00000 0.00000 1.32912 18 6D+2 0.00000 0.17380 -1.16185 0.00000 19 6D-2 1.06901 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 -0.31669 -1.26352 -1.11159 21 2S 0.00000 -0.03908 -0.19214 -0.29097 22 3PX 0.37623 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.35703 -0.62282 -0.61226 24 3PZ 0.00000 0.31793 -0.49973 -0.49729 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.37956 2 2S 0.07815 0.01884 3 3PX 0.00000 0.00000 0.00197 4 3PY -0.04329 -0.00732 0.00000 0.00596 5 3PZ 0.02653 0.00560 0.00000 -0.00259 0.00313 6 2 O 1S -0.05346 0.00219 0.00000 0.01245 -0.01072 7 2S 0.11138 -0.00297 0.00000 -0.02375 0.02061 8 3S 0.00027 -0.02001 0.00000 -0.00558 0.02082 9 4PX 0.00000 0.00000 0.03959 0.00000 0.00000 10 4PY 0.32350 0.08684 0.00000 -0.02282 0.03219 11 4PZ -0.25697 -0.04393 0.00000 0.04080 0.00517 12 5PX 0.00000 0.00000 0.03108 0.00000 0.00000 13 5PY 0.14483 0.03888 0.00000 -0.01022 0.01441 14 5PZ -0.14480 -0.02797 0.00000 0.02210 0.00626 15 6D 0 0.00792 0.00142 0.00000 -0.00124 -0.00023 16 6D+1 0.00000 0.00000 -0.00115 0.00000 0.00000 17 6D-1 -0.01787 -0.00480 0.00000 0.00126 -0.00178 18 6D+2 -0.00311 -0.00042 0.00000 0.00053 -0.00006 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.05454 -0.03838 0.00000 -0.01267 -0.01667 21 2S -0.03838 -0.01244 0.00000 0.00090 -0.00599 22 3PX 0.00000 0.00000 0.00197 0.00000 0.00000 23 3PY 0.01267 -0.00090 0.00000 -0.00380 -0.00045 24 3PZ -0.01667 -0.00599 0.00000 0.00045 -0.00117 6 7 8 9 10 6 2 O 1S 2.08528 7 2S -0.17489 0.43618 8 3S -0.20945 0.43364 0.52305 9 4PX 0.00000 0.00000 0.00000 0.79614 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 11 4PZ -0.04710 0.09393 0.32547 0.00000 0.00000 12 5PX 0.00000 0.00000 0.00000 0.62500 0.00000 13 5PY 0.00000 0.00000 0.00000 0.00000 0.21586 14 5PZ -0.05640 0.12261 0.26740 0.00000 0.00000 15 6D 0 0.00204 -0.00431 -0.01174 0.00000 0.00000 16 6D+1 0.00000 0.00000 0.00000 -0.02311 0.00000 17 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02663 18 6D+2 0.00033 -0.00134 0.00096 0.00000 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.05346 0.11138 0.00027 0.00000 -0.32350 21 2S 0.00219 -0.00297 -0.02001 0.00000 -0.08684 22 3PX 0.00000 0.00000 0.00000 0.03959 0.00000 23 3PY -0.01245 0.02375 0.00558 0.00000 -0.02282 24 3PZ -0.01072 0.02061 0.02082 0.00000 -0.03219 11 12 13 14 15 11 4PZ 0.60938 12 5PX 0.00000 0.49064 13 5PY 0.00000 0.00000 0.09664 14 5PZ 0.39573 0.00000 0.00000 0.26598 15 6D 0 -0.01984 0.00000 0.00000 -0.01306 0.00065 16 6D+1 0.00000 -0.01814 0.00000 0.00000 0.00000 17 6D-1 0.00000 0.00000 -0.01192 0.00000 0.00000 18 6D+2 0.00552 0.00000 0.00000 0.00327 -0.00017 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.25697 0.00000 -0.14483 -0.14480 0.00792 21 2S -0.04393 0.00000 -0.03888 -0.02797 0.00142 22 3PX 0.00000 0.03108 0.00000 0.00000 0.00000 23 3PY -0.04080 0.00000 -0.01022 -0.02210 0.00124 24 3PZ 0.00517 0.00000 -0.01441 0.00626 -0.00023 16 17 18 19 20 16 6D+1 0.00067 17 6D-1 0.00000 0.00147 18 6D+2 0.00000 0.00000 0.00006 19 6D-2 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.01787 -0.00311 0.00000 0.37956 21 2S 0.00000 0.00480 -0.00042 0.00000 0.07815 22 3PX -0.00115 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00126 -0.00053 0.00000 0.04329 24 3PZ 0.00000 0.00178 -0.00006 0.00000 0.02653 21 22 23 24 21 2S 0.01884 22 3PX 0.00000 0.00197 23 3PY 0.00732 0.00000 0.00596 24 3PZ 0.00560 0.00000 0.00259 0.00313 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.37956 2 2S 0.05352 0.01884 3 3PX 0.00000 0.00000 0.00197 4 3PY 0.00000 0.00000 0.00000 0.00596 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00313 6 2 O 1S -0.00272 0.00014 0.00000 -0.00106 -0.00071 7 2S 0.03388 -0.00106 0.00000 0.00859 0.00577 8 3S 0.00013 -0.01302 0.00000 0.00173 0.00501 9 4PX 0.00000 0.00000 0.00793 0.00000 0.00000 10 4PY 0.07296 0.00727 0.00000 0.00370 0.00904 11 4PZ 0.04491 0.00285 0.00000 0.01146 -0.00009 12 5PX 0.00000 0.00000 0.01229 0.00000 0.00000 13 5PY 0.07135 0.01200 0.00000 -0.00079 0.00355 14 5PZ 0.05528 0.00669 0.00000 0.00545 0.00128 15 6D 0 0.00012 0.00000 0.00000 0.00022 0.00005 16 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000 17 6D-1 0.00348 0.00010 0.00000 0.00020 0.00004 18 6D+2 0.00039 0.00001 0.00000 -0.00001 0.00001 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.00681 -0.01195 0.00000 0.00209 0.00000 21 2S -0.01195 -0.00761 0.00000 -0.00016 0.00000 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00209 -0.00016 0.00000 0.00099 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 6 7 8 9 10 6 2 O 1S 2.08528 7 2S -0.03938 0.43618 8 3S -0.03850 0.34354 0.52305 9 4PX 0.00000 0.00000 0.00000 0.79614 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 11 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 5PX 0.00000 0.00000 0.00000 0.31329 0.00000 13 5PY 0.00000 0.00000 0.00000 0.00000 0.10820 14 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.00272 0.03388 0.00013 0.00000 0.07296 21 2S 0.00014 -0.00106 -0.01302 0.00000 0.00727 22 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 23 3PY -0.00106 0.00859 0.00173 0.00000 0.00370 24 3PZ -0.00071 0.00577 0.00501 0.00000 0.00904 11 12 13 14 15 11 4PZ 0.60938 12 5PX 0.00000 0.49064 13 5PY 0.00000 0.00000 0.09664 14 5PZ 0.19837 0.00000 0.00000 0.26598 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00065 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.04491 0.00000 0.07135 0.05528 0.00012 21 2S 0.00285 0.00000 0.01200 0.00669 0.00000 22 3PX 0.00000 0.01229 0.00000 0.00000 0.00000 23 3PY 0.01146 0.00000 -0.00079 0.00545 0.00022 24 3PZ -0.00009 0.00000 0.00355 0.00128 0.00005 16 17 18 19 20 16 6D+1 0.00067 17 6D-1 0.00000 0.00147 18 6D+2 0.00000 0.00000 0.00006 19 6D-2 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00348 0.00039 0.00000 0.37956 21 2S 0.00000 0.00010 0.00001 0.00000 0.05352 22 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 24 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000 21 22 23 24 21 2S 0.01884 22 3PX 0.00000 0.00197 23 3PY 0.00000 0.00000 0.00596 24 3PZ 0.00000 0.00000 0.00000 0.00313 Gross orbital populations: 1 1 1 H 1S 0.69619 2 2S 0.06760 3 3PX 0.02253 4 3PY 0.03835 5 3PZ 0.02702 6 2 O 1S 1.99870 7 2S 0.83469 8 3S 0.81580 9 4PX 1.12530 10 4PY 0.77630 11 4PZ 0.92601 12 5PX 0.82852 13 5PY 0.37705 14 5PZ 0.60175 15 6D 0 0.00141 16 6D+1 0.00113 17 6D-1 0.00912 18 6D+2 0.00085 19 6D-2 0.00000 20 3 H 1S 0.69619 21 2S 0.06760 22 3PX 0.02253 23 3PY 0.03835 24 3PZ 0.02702 Condensed to atoms (all electrons): 1 2 3 1 H 0.516491 0.368645 -0.033447 2 O 0.368645 7.559331 0.368645 3 H -0.033447 0.368645 0.516491 Mulliken charges: 1 1 H 0.148311 2 O -0.296621 3 H 0.148311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O 0.000000 Electronic spatial extent (au): = 18.6306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0504 Tot= 2.0504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0170 YY= -4.1394 ZZ= -5.8813 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3377 YY= 1.5398 ZZ= -0.2021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2054 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3034 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2707 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.8304 YYYY= -5.4619 ZZZZ= -5.7829 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0030 XXZZ= -1.8252 YYZZ= -1.5165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.263662538697D+00 E-N=-1.992894401430D+02 KE= 7.601675874489D+01 Symmetry A1 KE= 6.796065821176D+01 Symmetry A2 KE= 2.830900309443D-35 Symmetry B1 KE= 4.555880950352D+00 Symmetry B2 KE= 3.500219582782D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.549199 29.200169 2 (A1)--O -1.340404 2.611477 3 (B2)--O -0.703024 1.750110 4 (A1)--O -0.568024 2.168683 5 (B1)--O -0.493693 2.277940 6 (A1)--V 0.186746 0.769854 7 (B2)--V 0.257291 0.751015 8 (B2)--V 0.794278 1.917220 9 (A1)--V 0.861426 2.258716 10 (A1)--V 1.163048 2.989486 11 (B1)--V 1.200386 3.667758 12 (B2)--V 1.252967 2.845942 13 (A1)--V 1.442943 2.225860 14 (A2)--V 1.478361 1.966785 15 (B1)--V 1.675760 2.128393 16 (A1)--V 1.865681 3.518334 17 (B2)--V 1.943242 2.337567 18 (B2)--V 2.469713 4.302650 19 (A1)--V 2.508646 4.514523 20 (B1)--V 3.292350 4.420288 21 (A2)--V 3.345753 4.501105 22 (A1)--V 3.520320 4.698046 23 (A1)--V 3.873260 5.467765 24 (B2)--V 4.156040 5.820990 Total kinetic energy from orbitals= 7.601675874489D+01 1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0, -0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0 .9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 4 23:00:03 2016.