Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_2-ccsdt/Gau-2935.inp -scrdir=/work1/user/g03scratch/c11-h2o_2-ccsdt/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2936. 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 CCSD(T)/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; 8/6=7,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:30:37 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 16:30:37 2005, MaxMem= 30000000 cpu: 0.1 (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 16:30:38 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 16:30:38 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 16:30:39 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:30:39 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 16:30:40 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 16:30:41 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. 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 16:30:42 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l804.exe) Closed-shell transformation, MDV= 30000000 ITran=7 ISComp=1. Estimate disk for full transformation 5056204 words. Compute canonical integrals, LenV= 28364753. 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 ANorm= 0.1049249792D+01 E2= -0.4048895857D+00 EUMP2= -0.15246046239442D+03 Leave Link 804 at Thu Jul 21 16:30:43 2005, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l913.exe) CIDS: MDV= 30000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.36430537D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 3.5998097D-01 conv= 1.00D-05. RLE energy= -0.4151400809 E3= -0.13656954D-01 EUMP3= -0.15247411935D+03 E4(DQ)= -0.31837502D-02 UMP4(DQ)= -0.15247730310D+03 E4(SDQ)= -0.46341205D-02 UMP4(SDQ)= -0.15247875347D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.41488698 E(CORR)= -152.47045979 NORM(A)= 0.10521196D+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 1.0194023D-01 conv= 1.00D-05. RLE energy= -0.4233129956 DE(Corr)= -0.42158188 E(CORR)= -152.47715469 Delta=-6.69D-03 NORM(A)= 0.10552779D+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 2.7204931D-02 conv= 1.00D-05. RLE energy= -0.4237272741 DE(Corr)= -0.42332186 E(CORR)= -152.47889467 Delta=-1.74D-03 NORM(A)= 0.10557336D+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 6.5548596D-03 conv= 1.00D-05. RLE energy= -0.4237754466 DE(Corr)= -0.42374974 E(CORR)= -152.47932255 Delta=-4.28D-04 NORM(A)= 0.10558048D+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 1.8518292D-03 conv= 1.00D-05. RLE energy= -0.4237795857 DE(Corr)= -0.42377553 E(CORR)= -152.47934834 Delta=-2.58D-05 NORM(A)= 0.10558152D+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 6.2378341D-04 conv= 1.00D-05. RLE energy= -0.4237756278 DE(Corr)= -0.42377792 E(CORR)= -152.47935073 Delta=-2.39D-06 NORM(A)= 0.10558158D+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 2.8149041D-04 conv= 1.00D-05. RLE energy= -0.4237766777 DE(Corr)= -0.42377775 E(CORR)= -152.47935056 Delta= 1.74D-07 NORM(A)= 0.10558168D+01 Iteration Nr. 8 ********************** Norm of the A-vectors is 1.0144228D-04 conv= 1.00D-05. RLE energy= -0.4237772031 DE(Corr)= -0.42377735 E(CORR)= -152.47935016 Delta= 3.94D-07 NORM(A)= 0.10558173D+01 Iteration Nr. 9 ********************** Norm of the A-vectors is 3.3930644D-05 conv= 1.00D-05. RLE energy= -0.4237774971 DE(Corr)= -0.42377752 E(CORR)= -152.47935033 Delta=-1.65D-07 NORM(A)= 0.10558176D+01 Iteration Nr. 10 ********************** Norm of the A-vectors is 1.1895240D-05 conv= 1.00D-05. RLE energy= -0.4237776580 DE(Corr)= -0.42377763 E(CORR)= -152.47935044 Delta=-1.10D-07 NORM(A)= 0.10558177D+01 Iteration Nr. 11 ********************** Norm of the A-vectors is 4.1230686D-06 conv= 1.00D-05. RLE energy= -0.4237776996 DE(Corr)= -0.42377769 E(CORR)= -152.47935049 Delta=-5.58D-08 NORM(A)= 0.10558177D+01 Largest amplitude= 4.99D-02 T4(AAA)= -0.11488470D-03 T4(AAB)= -0.30879222D-02 T5(AAA)= 0.48479105D-05 T5(AAB)= 0.88606175D-04 Time for triples= 12.36 seconds. T4(CCSD)= -0.64056137D-02 T5(CCSD)= 0.18690817D-03 CCSD(T)= -0.15248556920D+03 Leave Link 913 at Thu Jul 21 16:31:14 2005, MaxMem= 30000000 cpu: 30.4 (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 16:31:15 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RCCSD(T)-FC\CC-pVDZ\H4O2\USER\21-Jul-2005\0\\#P C CSD(T)/CC-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,-1.820037,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\\Version=IA32L-G 03RevC.02\HF=-152.0555728\MP2=-152.4604624\MP3=-152.4741193\MP4D=-152. 4809462\MP4DQ=-152.4773031\MP4SDQ=-152.4787535\CCSD=-152.4793505\CCSD( T)=-152.4855692\RMSD=2.073e-09\PG=CS [SG(H4O2)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 38.7 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:31:16 2005. 26.806u 11.951s 0:38.81 99.8% 0+0k 0+0io 6139pf+0w Files used were: ¹ç·× 0