Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_2-b3lyp/Gau-2871.inp -scrdir=/work1/user/g03scratch/c11-h2o_2-b3lyp/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2872. 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 B3LYP/cc-pVDZ scfcyc=50 NoSymm --------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=50,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:30:14 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 16:30:14 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 16:30:15 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 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= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 16:30:15 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 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 379 NPtTot= 47888 NUsed= 49607 NTot= 49623 NSgBfM= 50 50 50 50. Leave Link 302 at Thu Jul 21 16:30:16 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:30:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -152.935822427630 Leave Link 401 at Thu Jul 21 16:30:17 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 49606 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 1369562. IEnd= 61073 IEndB= 61073 NGot= 30000000 MDV= 29130614 LenX= 29130614 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= -152.670347711271 DIIS: error= 6.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -152.670347711271 IErMin= 1 ErrMin= 6.03D-02 ErrMax= 6.03D-02 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 2.40D-01 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 GapD= 0.157 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.44D-02 MaxDP=1.76D-01 OVMax= 2.11D-01 Cycle 2 Pass 1 IDiag 1: E= -152.731404307491 Delta-E= -0.061056596220 Rises=F Damp=T DIIS: error= 1.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -152.731404307491 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.40D-01 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.170D+00 0.830D+00 Coeff-En: 0.292D+00 0.708D+00 Coeff: 0.189D+00 0.811D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=2.19D-02 DE=-6.11D-02 OVMax= 1.19D-01 Cycle 3 Pass 1 IDiag 1: E= -152.844542584847 Delta-E= -0.113138277355 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -152.844542584847 IErMin= 3 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.283D-01 0.299D-01 0.942D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.279D-01 0.295D-01 0.943D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.34D-03 DE=-1.13D-01 OVMax= 2.52D-03 Cycle 4 Pass 1 IDiag 1: E= -152.844651988330 Delta-E= -0.000109403483 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -152.844651988330 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.451D-02-0.130D-01 0.261D+00 0.748D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.450D-02-0.130D-01 0.260D+00 0.748D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=6.50D-04 DE=-1.09D-04 OVMax= 6.59D-04 Cycle 5 Pass 1 IDiag 1: E= -152.844655115557 Delta-E= -0.000003127227 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -152.844655115557 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 6.83D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.165D-02-0.909D-02 0.111D+00 0.424D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: 0.165D-02-0.907D-02 0.110D+00 0.424D+00 0.473D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.56D-04 DE=-3.13D-06 OVMax= 2.66D-04 SCF Done: E(RB+HF-LYP) = -152.844655116 A.U. after 5 cycles Convg = 0.1730D-04 -V/T = 2.0050 S**2 = 0.0000 KE= 1.520820249070D+02 PE=-4.285193457239D+02 EE= 9.017671528811D+01 Leave Link 502 at Thu Jul 21 16:30:22 2005, MaxMem= 30000000 cpu: 4.8 (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 -- -19.14190 -19.11234 -1.01185 -0.98310 -0.53111 Alpha occ. eigenvalues -- -0.50025 -0.38521 -0.35477 -0.30581 -0.27748 Alpha virt. eigenvalues -- 0.02208 0.07631 0.12014 0.16594 0.56237 Alpha virt. eigenvalues -- 0.56870 0.60595 0.63461 0.90061 0.90717 Alpha virt. eigenvalues -- 0.91174 0.92960 0.96989 1.09002 1.18603 Alpha virt. eigenvalues -- 1.21719 1.23699 1.24475 1.40794 1.43750 Alpha virt. eigenvalues -- 1.57868 1.63864 1.67532 1.68889 2.09614 Alpha virt. eigenvalues -- 2.12263 2.13568 2.16661 2.90130 2.93047 Alpha virt. eigenvalues -- 2.94345 2.97290 3.11319 3.14168 3.45764 Alpha virt. eigenvalues -- 3.48274 3.73977 3.76133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.551459 0.360180 0.351920 -0.000761 0.000039 0.000816 2 H 0.360180 0.543504 -0.044911 0.018164 -0.001128 -0.001376 3 H 0.351920 -0.044911 0.570446 -0.000394 0.000012 0.000691 4 O -0.000761 0.018164 -0.000394 7.537182 0.354032 0.339621 5 H 0.000039 -0.001128 0.000012 0.354032 0.543371 -0.033808 6 H 0.000816 -0.001376 0.000691 0.339621 -0.033808 0.567849 Mulliken atomic charges: 1 1 O -0.263651 2 H 0.125567 3 H 0.122237 4 O -0.247843 5 H 0.137483 6 H 0.126208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.015847 2 H 0.000000 3 H 0.000000 4 O 0.015847 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4020.8942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2453 Y= 3.9250 Z= 0.0000 Tot= 3.9326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6719 YY= -40.1857 ZZ= -13.9882 XY= -13.3144 XZ= 1.2264 YZ= -19.6249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6100 YY= -19.9037 ZZ= 6.2937 XY= -13.3144 XZ= 1.2264 YZ= -19.6249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.9777 YYY= 302.8810 ZZZ= 209.8233 XYY= 155.9694 XXY= 82.9311 XXZ= 33.3596 XZZ= 46.5335 YZZ= 149.4674 YYZ= 200.9285 XYZ= 66.5718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.3571 YYYY= -2093.7985 ZZZZ= -2107.9132 XXXY= -611.4178 XXXZ= -419.8887 YYYX= -1289.7492 YYYZ= -1514.4051 ZZZX= -759.3236 ZZZY= -1260.7659 XXYY= -802.7998 XXZZ= -391.0479 YYZZ= -1218.6308 XXYZ= -414.6556 YYXZ= -779.8470 ZZXY= -548.0080 N-N= 3.341595041324D+01 E-N=-4.285206848839D+02 KE= 1.520820249070D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:30:23 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RB3LYP\CC-pVDZ\H4O2\USER\21-Jul-2005\0\\#P B3LYP/ 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,-1.82 0037,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\\Version=IA32L-G03RevC. 02\HF=-152.8446551\RMSD=1.730e-05\Dipole=-0.0965017,1.5442063,0.\PG=CS [SG(H4O2)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:30:24 2005. 6.349u 3.683s 0:10.03 99.9% 0+0k 0+0io 4664pf+0w Files used were: ¹ç·× 0