Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_2-mp2/Gau-2903.inp -scrdir=/work1/user/g03scratch/c11-h2o_2-mp2/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 21-Jul-2005 ****************************************** %mem=30000000 ------------------------------- #p MP2/cc-pVDZ scfcyc=50 NoSymm ------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,7=50,38=5/2; 8/10=1/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:30:25 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) --------- H2O dimer --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5. -5. -5. H -4.32004 -4.32004 -5. H -5.82582 -4.50734 -5. O -2.5 -2.5 -5. H -1.82004 -1.82004 -5. H -3.32582 -2.00734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 IAtWgt= 16 1 1 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:30:26 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -5.000000 -5.000000 -5.000000 2 1 0 -4.320037 -4.320037 -5.000000 3 1 0 -5.825822 -4.507336 -5.000000 4 8 0 -2.500000 -2.500000 -5.000000 5 1 0 -1.820037 -1.820037 -5.000000 6 1 0 -3.325822 -2.007336 -5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.961613 0.000000 3 H 0.961613 1.517389 0.000000 4 O 3.535534 2.573921 3.884648 0.000000 5 H 4.497147 3.535534 4.823680 0.961613 0.000000 6 H 3.429127 2.517350 3.535534 0.961613 1.517389 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group CS[SG(H4O2)] Deg. of freedom 9 Full point group CS NOp 2 Rotational constants (GHZ): 305.9967771 4.4143805 4.3516032 Leave Link 202 at Thu Jul 21 16:30:26 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.4159504132 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:30:27 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Leave Link 302 at Thu Jul 21 16:30:27 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:30:28 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -152.238273662831 Leave Link 401 at Thu Jul 21 16:30:28 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 integrals in memory in canonical form, NReq= 1319956. IEnd= 11467 IEndB= 11467 NGot= 30000000 MDV= 29180220 LenX= 29180220 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -151.881178885211 DIIS: error= 6.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -151.881178885211 IErMin= 1 ErrMin= 6.17D-02 ErrMax= 6.17D-02 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.524 Goal= None Shift= 0.000 GapD= 0.524 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.60D-03 MaxDP=1.21D-01 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: E= -151.999131159554 Delta-E= -0.117952274343 Rises=F Damp=F DIIS: error= 3.96D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -151.999131159554 IErMin= 2 ErrMin= 3.96D-02 ErrMax= 3.96D-02 EMaxC= 1.00D-01 BMatC= 8.31D-02 BMatP= 2.60D-01 IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 Coeff-Com: 0.351D+00 0.649D+00 Coeff-En: 0.102D+00 0.898D+00 Coeff: 0.252D+00 0.748D+00 Gap= 0.653 Goal= None Shift= 0.000 RMSDP=3.89D-03 MaxDP=5.63D-02 DE=-1.18D-01 OVMax= 4.87D-02 Cycle 3 Pass 1 IDiag 1: E= -152.053461537427 Delta-E= -0.054330377872 Rises=F Damp=F DIIS: error= 6.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -152.053461537427 IErMin= 3 ErrMin= 6.56D-03 ErrMax= 6.56D-03 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 8.31D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.56D-02 Coeff-Com: -0.348D-01 0.111D+00 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.325D-01 0.103D+00 0.929D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=9.35D-03 DE=-5.43D-02 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: E= -152.055545172144 Delta-E= -0.002083634718 Rises=F Damp=F DIIS: error= 7.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -152.055545172144 IErMin= 4 ErrMin= 7.76D-04 ErrMax= 7.76D-04 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.80D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03 Coeff-Com: 0.675D-02-0.498D-01-0.270D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.669D-02-0.495D-01-0.268D+00 0.131D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.51D-03 DE=-2.08D-03 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: E= -152.055571793975 Delta-E= -0.000026621831 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -152.055571793975 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.125D-02-0.498D-02-0.332D-01 0.767D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.125D-02-0.497D-02-0.332D-01 0.766D-02 0.103D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.43D-04 DE=-2.66D-05 OVMax= 4.18D-04 Cycle 6 Pass 1 IDiag 1: E= -152.055572707001 Delta-E= -0.000000913026 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -152.055572707001 IErMin= 6 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.297D-02 0.154D-01-0.112D+00 0.221D+00 0.873D+00 Coeff: -0.268D-03 0.297D-02 0.154D-01-0.112D+00 0.221D+00 0.873D+00 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.06D-04 DE=-9.13D-07 OVMax= 1.29D-04 Cycle 7 Pass 1 IDiag 1: E= -152.055572801488 Delta-E= -0.000000094487 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -152.055572801488 IErMin= 7 ErrMin= 7.09D-06 ErrMax= 7.09D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04 0.371D-03 0.263D-02-0.786D-03-0.887D-01-0.391D-02 Coeff-Com: 0.109D+01 Coeff: -0.969D-04 0.371D-03 0.263D-02-0.786D-03-0.887D-01-0.391D-02 Coeff: 0.109D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.56D-05 DE=-9.45D-08 OVMax= 4.35D-05 Cycle 8 Pass 1 IDiag 1: E= -152.055572808292 Delta-E= -0.000000006804 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -152.055572808292 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.290D-03-0.178D-02 0.607D-02 0.249D-01-0.384D-01 Coeff-Com: -0.416D+00 0.143D+01 Coeff: 0.482D-04-0.290D-03-0.178D-02 0.607D-02 0.249D-01-0.384D-01 Coeff: -0.416D+00 0.143D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=7.27D-06 DE=-6.80D-09 OVMax= 9.75D-06 Cycle 9 Pass 1 IDiag 1: E= -152.055572808727 Delta-E= -0.000000000434 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -152.055572808727 IErMin= 9 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-05 0.667D-04 0.397D-03-0.183D-02-0.248D-02 0.114D-01 Coeff-Com: 0.638D-01-0.356D+00 0.128D+01 Coeff: -0.945D-05 0.667D-04 0.397D-03-0.183D-02-0.248D-02 0.114D-01 Coeff: 0.638D-01-0.356D+00 0.128D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=7.75D-07 DE=-4.34D-10 OVMax= 1.32D-06 Cycle 10 Pass 1 IDiag 1: E= -152.055572808736 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -152.055572808736 IErMin=10 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 7.49D-14 BMatP= 3.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-06 0.133D-05 0.886D-05 0.250D-04-0.410D-03-0.206D-03 Coeff-Com: 0.381D-02 0.273D-02-0.165D+00 0.116D+01 Coeff: -0.397D-06 0.133D-05 0.886D-05 0.250D-04-0.410D-03-0.206D-03 Coeff: 0.381D-02 0.273D-02-0.165D+00 0.116D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.23D-07 DE=-9.55D-12 OVMax= 2.15D-07 Cycle 11 Pass 1 IDiag 1: E= -152.055572808737 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.02D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -152.055572808737 IErMin=11 ErrMin= 5.02D-09 ErrMax= 5.02D-09 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 7.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-06-0.227D-05-0.135D-04 0.532D-04 0.135D-03-0.327D-03 Coeff-Com: -0.255D-02 0.113D-01-0.246D-01-0.126D+00 0.114D+01 Coeff: 0.344D-06-0.227D-05-0.135D-04 0.532D-04 0.135D-03-0.327D-03 Coeff: -0.255D-02 0.113D-01-0.246D-01-0.126D+00 0.114D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=2.07D-09 MaxDP=2.15D-08 DE=-1.71D-13 OVMax= 3.48D-08 SCF Done: E(RHF) = -152.055572809 A.U. after 11 cycles Convg = 0.2073D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 1.519374625227D+02 PE=-4.282379405458D+02 EE= 9.082895480105D+01 Leave Link 502 at Thu Jul 21 16:30:29 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.42D-05 Largest core mixing into a valence orbital is 1.49D-05 Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Thu Jul 21 16:30:30 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 6 MMem= 1588 MDisk= 8 MDiskD= 8 W3Min= 15200 MinDsk= 82827 NBas6D= 50 NBas2D= 1329 NTT= 1275 LW2= 2000000 MDV= 29997088 MDiskM= 7776 NBas2p= 1259 Fully in-core method, ICMem= 7823941. IMap= 1 2 3 4 5 6 7 8 JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Compute canonical integrals, IntTyp= 4. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1267837026D-01 E2= -0.5099566755D-01 alpha-beta T2 = 0.7556838524D-01 E2= -0.3028982506D+00 beta-beta T2 = 0.1267837026D-01 E2= -0.5099566755D-01 The integrals were generated 1 times. ANorm= 0.1049249792D+01 E2 = -0.4048895857D+00 EUMP2 = -0.15246046239442D+03 Leave Link 906 at Thu Jul 21 16:30:31 2005, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.57011 -20.54012 -1.35311 -1.32376 -0.71614 Alpha occ. eigenvalues -- -0.68444 -0.58516 -0.55524 -0.51119 -0.48201 Alpha virt. eigenvalues -- 0.15428 0.20907 0.25378 0.30936 0.79221 Alpha virt. eigenvalues -- 0.79744 0.84287 0.87357 1.17099 1.17459 Alpha virt. eigenvalues -- 1.18150 1.21172 1.23136 1.34526 1.42652 Alpha virt. eigenvalues -- 1.45954 1.47870 1.48805 1.65435 1.68495 Alpha virt. eigenvalues -- 1.85341 1.90569 1.94275 1.95883 2.42931 Alpha virt. eigenvalues -- 2.45740 2.46852 2.50271 3.26488 3.29470 Alpha virt. eigenvalues -- 3.31462 3.34484 3.48993 3.51889 3.85393 Alpha virt. eigenvalues -- 3.88019 4.14976 4.17079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.585543 0.369354 0.361816 -0.000574 0.000021 0.000537 2 H 0.369354 0.495761 -0.034841 0.011779 -0.000689 -0.001066 3 H 0.361816 -0.034841 0.525655 -0.000254 0.000007 0.000401 4 O -0.000574 0.011779 -0.000254 7.575955 0.364267 0.353794 5 H 0.000021 -0.000689 0.000007 0.364267 0.500533 -0.027951 6 H 0.000537 -0.001066 0.000401 0.353794 -0.027951 0.523353 Mulliken atomic charges: 1 1 O -0.316697 2 H 0.159702 3 H 0.147215 4 O -0.304967 5 H 0.163813 6 H 0.150933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.009779 2 H 0.000000 3 H 0.000000 4 O 0.009779 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4021.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3060 Y= 4.2017 Z= 0.0000 Tot= 4.2128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9522 YY= -42.1489 ZZ= -14.0932 XY= -14.1565 XZ= 1.5299 YZ= -21.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7792 YY= -21.4174 ZZ= 6.6382 XY= -14.1565 XZ= 1.5299 YZ= -21.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.9983 YYY= 315.1149 ZZZ= 211.3987 XYY= 163.5696 XXY= 85.0510 XXZ= 29.7609 XZZ= 45.3902 YZZ= 156.8586 YYZ= 210.7443 XYZ= 70.7827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.8056 YYYY= -2168.3234 ZZZZ= -2123.7275 XXXY= -611.3055 XXXZ= -389.9916 YYYX= -1342.6874 YYYZ= -1575.5747 ZZZX= -757.3473 ZZZY= -1302.4550 XXYY= -832.5513 XXZZ= -374.4790 YYZZ= -1269.9183 XXYZ= -425.2550 YYXZ= -817.8479 ZZXY= -570.9490 N-N= 3.341595041324D+01 E-N=-4.282379405144D+02 KE= 1.519374625227D+02 Leave Link 601 at Thu Jul 21 16:30:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RMP2-FC\CC-pVDZ\H4O2\USER\21-Jul-2005\0\\#P MP2/C C-PVDZ SCFCYC=50 NOSYMM\\H2O dimer\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037, -4.320037,-5.\H,0,-5.825822,-4.507336,-5.\O,0,-2.5,-2.5,-5.\H,0,-1.820 037,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\\Version=IA32L-G03RevC.0 2\HF=-152.0555728\MP2=-152.4604624\RMSD=2.073e-09\PG=CS [SG(H4O2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:30:32 2005. 2.439u 4.435s 0:06.87 99.8% 0+0k 0+0io 5719pf+0w Files used were: ¹ç·× 0