Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_2-rhf/Gau-2839.inp -scrdir=/work1/user/g03scratch/c11-h2o_2-rhf/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2840. 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 RHF/cc-pVDZ scfcyc=50 NoSymm ------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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 16:30:05 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 16:30:06 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 16:30:06 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 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 16:30:07 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 16:30:08 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:30:08 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 16:30:09 2005, MaxMem= 30000000 cpu: 0.3 (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. 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 SCF Done: E(RHF) = -152.055571794 A.U. after 5 cycles Convg = 0.2111D-04 -V/T = 2.0008 S**2 = 0.0000 KE= 1.519366364810D+02 PE=-4.282366967896D+02 EE= 9.082853810134D+01 Leave Link 502 at Thu Jul 21 16:30:10 2005, MaxMem= 30000000 cpu: 0.4 (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 -- -20.56971 -20.54036 -1.35294 -1.32379 -0.71604 Alpha occ. eigenvalues -- -0.68447 -0.58505 -0.55531 -0.51097 -0.48199 Alpha virt. eigenvalues -- 0.15429 0.20907 0.25379 0.30937 0.79225 Alpha virt. eigenvalues -- 0.79745 0.84289 0.87356 1.17106 1.17457 Alpha virt. eigenvalues -- 1.18168 1.21175 1.23144 1.34528 1.42657 Alpha virt. eigenvalues -- 1.45956 1.47873 1.48805 1.65438 1.68495 Alpha virt. eigenvalues -- 1.85352 1.90569 1.94275 1.95883 2.42938 Alpha virt. eigenvalues -- 2.45739 2.46859 2.50269 3.26505 3.29468 Alpha virt. eigenvalues -- 3.31479 3.34481 3.49009 3.51887 3.85407 Alpha virt. eigenvalues -- 3.88018 4.14994 4.17076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.585616 0.369420 0.361903 -0.000574 0.000021 0.000536 2 H 0.369420 0.495588 -0.034850 0.011781 -0.000689 -0.001064 3 H 0.361903 -0.034850 0.525473 -0.000254 0.000007 0.000400 4 O -0.000574 0.011781 -0.000254 7.575784 0.364361 0.353905 5 H 0.000021 -0.000689 0.000007 0.364361 0.500455 -0.027981 6 H 0.000536 -0.001064 0.000400 0.353905 -0.027981 0.523241 Mulliken atomic charges: 1 1 O -0.316922 2 H 0.159814 3 H 0.147320 4 O -0.305002 5 H 0.163827 6 H 0.150963 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.009788 2 H 0.000000 3 H 0.000000 4 O 0.009788 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4021.9042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3061 Y= 4.2032 Z= 0.0000 Tot= 4.2143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9504 YY= -42.1601 ZZ= -14.0938 XY= -14.1624 XZ= 1.5304 YZ= -21.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7844 YY= -21.4254 ZZ= 6.6410 XY= -14.1624 XZ= 1.5304 YZ= -21.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.9781 YYY= 315.1851 ZZZ= 211.4063 XYY= 163.6180 XXY= 85.0718 XXZ= 29.7520 XZZ= 45.3886 YZZ= 156.8977 YYZ= 210.8007 XYZ= 70.8118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.6180 YYYY= -2168.7335 ZZZZ= -2123.8040 XXXY= -611.3539 XXXZ= -389.8907 YYYX= -1343.0043 YYYZ= -1575.9257 ZZZX= -757.3503 ZZZY= -1302.6686 XXYY= -832.7553 XXZZ= -374.4361 YYZZ= -1270.2072 XXYZ= -425.3592 YYXZ= -818.0899 ZZXY= -571.0991 N-N= 3.341595041324D+01 E-N=-4.282369090248D+02 KE= 1.519366364810D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:30:10 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RHF\CC-pVDZ\H4O2\USER\21-Jul-2005\0\\#P RHF/CC-PV DZ SCFCYC=50 NOSYMM\\H2O dimer\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037,-4.3 20037,-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-G03RevC.02\HF =-152.0555718\RMSD=2.111e-05\Dipole=-0.1204233,1.6536611,0.\PG=CS [SG( H4O2)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:30:11 2005. 1.779u 3.634s 0:05.42 99.6% 0+0k 0+0io 4556pf+0w Files used were: ¹ç·× 0