Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o-rhf/Gau-2705.inp -scrdir=/work1/user/g03scratch/c11-h2o-rhf/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2706. 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 16:27:56 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5. -5. -5. H -4.32004 -4.32004 -5. H -5.82582 -4.50734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:27:57 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961613 0.000000 3 H 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 808.7600988 435.5802556 283.1057671 Leave Link 202 at Thu Jul 21 16:27:57 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. 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1535680763 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:27:58 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= 24 RedAO= T NBF= 24 NBsUse= 24 1.00D-06 NBFU= 24 Leave Link 302 at Thu Jul 21 16:27:58 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:27:59 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= -76.1185167148989 Leave Link 401 at Thu Jul 21 16:27:59 2005, MaxMem= 30000000 cpu: 0.1 (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= 496554. IEnd= 5114 IEndB= 5114 NGot= 30000000 MDV= 29945148 LenX= 29945148 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= -75.9374055361896 DIIS: error= 6.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9374055361896 IErMin= 1 ErrMin= 6.07D-02 ErrMax= 6.07D-02 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.552 Goal= None Shift= 0.000 GapD= 0.552 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.22D-02 MaxDP=1.22D-01 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -75.9978022355453 Delta-E= -0.060396699356 Rises=F Damp=F DIIS: error= 4.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.9978022355453 IErMin= 2 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D-01 BMatC= 4.25D-02 BMatP= 1.32D-01 IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.101D+00 0.899D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=5.47D-03 MaxDP=5.68D-02 DE=-6.04D-02 OVMax= 4.91D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0254865260812 Delta-E= -0.027684290536 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0254865260812 IErMin= 3 ErrMin= 6.62D-03 ErrMax= 6.62D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 4.25D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: -0.346D-01 0.111D+00 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.323D-01 0.103D+00 0.929D+00 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=9.01D-04 MaxDP=9.31D-03 DE=-2.77D-02 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0265467678506 Delta-E= -0.001060241769 Rises=F Damp=F DIIS: error= 8.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0265467678506 IErMin= 4 ErrMin= 8.13D-04 ErrMax= 8.13D-04 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.697D-02-0.511D-01-0.276D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.691D-02-0.507D-01-0.274D+00 0.132D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.51D-03 DE=-1.06D-03 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0265599415540 Delta-E= -0.000013173703 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0265599415540 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 9.38D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.187D-03 0.250D-02 0.804D-02-0.182D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D-03 0.250D-02 0.803D-02-0.181D+00 0.117D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.77D-04 DE=-1.32D-05 OVMax= 3.82D-04 SCF Done: E(RHF) = -76.0265599416 A.U. after 5 cycles Convg = 0.3011D-04 -V/T = 2.0007 S**2 = 0.0000 KE= 7.597225198076D+01 PE=-1.990485860377D+02 EE= 3.789620603910D+01 Leave Link 502 at Thu Jul 21 16:28:00 2005, MaxMem= 30000000 cpu: 0.1 (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 -- -20.55132 -1.33469 -0.69629 -0.56645 -0.49287 Alpha virt. eigenvalues -- 0.18477 0.25566 0.78509 0.85175 1.16408 Alpha virt. eigenvalues -- 1.20031 1.25394 1.44228 1.47624 1.67203 Alpha virt. eigenvalues -- 1.86754 1.93207 2.44174 2.48012 3.28360 Alpha virt. eigenvalues -- 3.33342 3.50627 3.85863 4.14449 Condensed to atoms (all electrons): 1 2 3 1 O 7.581590 0.364240 0.364240 2 H 0.364240 0.514123 -0.033398 3 H 0.364240 -0.033398 0.514124 Mulliken atomic charges: 1 1 O -0.310070 2 H 0.155035 3 H 0.155035 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2673.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2550 Y= 2.0503 Z= 0.0000 Tot= 2.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5957 YY= -25.8734 ZZ= -7.0431 XY= -8.8215 XZ= 1.2751 YZ= -10.2513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9084 YY= -14.3694 ZZ= 4.4610 XY= -8.8215 XZ= 1.2751 YZ= -10.2513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.7649 YYY= 233.5949 ZZZ= 105.6468 XYY= 121.7376 XXY= 58.4499 XXZ= 7.9783 XZZ= 28.9060 YZZ= 85.9414 YYZ= 129.3672 XYZ= 44.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -493.9335 YYYY= -1821.7251 ZZZZ= -1061.3299 XXXY= -470.1441 XXXZ= -213.8246 YYYX= -1128.6610 YYYZ= -1167.9747 ZZZX= -497.3463 ZZZY= -776.5540 XXYY= -683.1402 XXZZ= -218.6607 YYZZ= -819.4819 XXYZ= -292.2497 YYXZ= -608.6881 ZZXY= -394.3098 N-N= 9.153568076290D+00 E-N=-1.990487542838D+02 KE= 7.597225198076D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:28:00 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RHF\CC-pVDZ\H2O1\USER\21-Jul-2005\0\\#P RHF/CC-PV DZ SCFCYC=50 NOSYMM\\H2O\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037,-4.320037, -5.\H,0,-5.825822,-4.507336,-5.\\Version=IA32L-G03RevC.02\HF=-76.02655 99\RMSD=3.011e-05\Dipole=-0.1003346,0.8066377,0.\PG=C02V [C2(O1),SGV(H 2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:28:01 2005. 1.308u 3.636s 0:04.94 99.7% 0+0k 0+0io 4553pf+0w Files used were: ¹ç·× 0