Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_3-b3lyp/Gau-3048.inp -scrdir=/work1/user/g03scratch/c11-h2o_3-b3lyp/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3049. 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 16:34:10 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)3 ------ 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. O -5. -2.5 -2.5 H -4.32004 -1.82004 -2.5 H -5.82582 -2.00734 -2.5 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 16 1 1 16 1 1 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 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 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:34:10 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 7 8 0 -5.000000 -2.500000 -2.500000 8 1 0 -4.320037 -1.820037 -2.500000 9 1 0 -5.825822 -2.007336 -2.500000 --------------------------------------------------------------------- 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 7 O 3.535534 3.166210 3.310797 3.535534 4.101770 8 H 4.101770 3.535534 3.967236 3.166210 3.535534 9 H 3.985978 3.723704 3.535534 4.189727 4.725610 6 7 8 9 6 H 0.000000 7 O 3.048867 0.000000 8 H 2.696951 0.961613 0.000000 9 H 3.535534 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H6O3 Framework group C1[X(H6O3)] Deg. of freedom 21 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3966612 4.3128591 2.2083495 Leave Link 202 at Thu Jul 21 16:34:11 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 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 72.3881781616 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= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:34:11 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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 568 NPtTot= 71832 NUsed= 74407 NTot= 74423 NSgBfM= 75 75 75 75. Leave Link 302 at Thu Jul 21 16:34:12 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:34:13 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= -229.404283907504 Leave Link 401 at Thu Jul 21 16:34:14 2005, MaxMem= 30000000 cpu: 0.9 (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. 74406 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4805579. IEnd= 96289 IEndB= 96289 NGot= 30000000 MDV= 25849323 LenX= 25849323 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= -229.006056918181 DIIS: error= 5.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -229.006056918181 IErMin= 1 ErrMin= 5.86D-02 ErrMax= 5.86D-02 EMaxC= 1.00D-01 BMatC= 3.60D-01 BMatP= 3.60D-01 IDIUse=3 WtCom= 4.14D-01 WtEn= 5.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 GapD= 0.145 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.22D-02 MaxDP=1.77D-01 OVMax= 2.12D-01 Cycle 2 Pass 1 IDiag 1: E= -229.094454067482 Delta-E= -0.088397149300 Rises=F Damp=T DIIS: error= 1.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.094454067482 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 3.60D-01 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.177D+00 0.823D+00 Coeff-En: 0.305D+00 0.695D+00 Coeff: 0.197D+00 0.803D+00 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=2.53D-02 DE=-8.84D-02 OVMax= 1.21D-01 Cycle 3 Pass 1 IDiag 1: E= -229.268034538411 Delta-E= -0.173580470929 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.268034538411 IErMin= 3 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 1.88D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.332D-01 0.608D-01 0.906D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.327D-01 0.599D-01 0.907D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=4.60D-03 DE=-1.74D-01 OVMax= 4.61D-03 Cycle 4 Pass 1 IDiag 1: E= -229.268172368334 Delta-E= -0.000137829923 Rises=F Damp=F DIIS: error= 7.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.268172368334 IErMin= 4 ErrMin= 7.43D-04 ErrMax= 7.43D-04 EMaxC= 1.00D-01 BMatC= 8.97D-05 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.43D-03 Coeff-Com: 0.103D-01-0.230D-02 0.462D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: 0.103D-01-0.228D-02 0.459D+00 0.533D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=1.83D-03 DE=-1.38D-04 OVMax= 2.20D-03 Cycle 5 Pass 1 IDiag 1: E= -229.268231709953 Delta-E= -0.000059341619 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.268231709953 IErMin= 5 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 8.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.146D-02-0.900D-02 0.108D+00 0.235D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.146D-02-0.898D-02 0.108D+00 0.235D+00 0.665D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.37D-04 DE=-5.93D-05 OVMax= 4.10D-04 Cycle 6 Pass 1 IDiag 1: E= -229.268235324659 Delta-E= -0.000003614706 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.268235324659 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 5.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.913D-03 0.635D-02 0.117D-01 0.531D-01 0.929D+00 Coeff: 0.357D-03-0.913D-03 0.635D-02 0.117D-01 0.531D-01 0.929D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=4.25D-05 DE=-3.61D-06 OVMax= 4.39D-05 SCF Done: E(RB+HF-LYP) = -229.268235325 A.U. after 6 cycles Convg = 0.2052D-05 -V/T = 2.0051 S**2 = 0.0000 KE= 2.281144499268D+02 PE=-6.873458643301D+02 EE= 1.575750009171D+02 Leave Link 502 at Thu Jul 21 16:34:29 2005, MaxMem= 30000000 cpu: 14.1 (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 -- -19.14221 -19.13885 -19.09839 -1.01178 -1.00819 Alpha occ. eigenvalues -- -0.96887 -0.53106 -0.52471 -0.48676 -0.38440 Alpha occ. eigenvalues -- -0.37815 -0.34165 -0.30731 -0.30176 -0.26325 Alpha virt. eigenvalues -- 0.00946 0.05942 0.08725 0.11694 0.13636 Alpha virt. eigenvalues -- 0.17752 0.54174 0.56475 0.58227 0.59977 Alpha virt. eigenvalues -- 0.62256 0.65104 0.87690 0.89448 0.91306 Alpha virt. eigenvalues -- 0.92451 0.93684 0.97033 0.98530 0.99367 Alpha virt. eigenvalues -- 1.09750 1.18434 1.19666 1.22061 1.24540 Alpha virt. eigenvalues -- 1.25881 1.26300 1.40821 1.42285 1.45157 Alpha virt. eigenvalues -- 1.56502 1.60171 1.64423 1.65797 1.69280 Alpha virt. eigenvalues -- 1.70930 2.09865 2.10110 2.13354 2.13485 Alpha virt. eigenvalues -- 2.14416 2.18375 2.90121 2.90665 2.94438 Alpha virt. eigenvalues -- 2.94445 2.94870 2.98668 3.11419 3.11845 Alpha virt. eigenvalues -- 3.15535 3.44643 3.46833 3.49675 3.72171 Alpha virt. eigenvalues -- 3.74330 3.77927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.550959 0.361915 0.351974 -0.000716 0.000042 0.000717 2 H 0.361915 0.539611 -0.045336 0.017296 -0.001100 -0.001235 3 H 0.351974 -0.045336 0.572078 -0.000415 0.000006 0.000949 4 O -0.000716 0.017296 -0.000415 7.534889 0.352363 0.333299 5 H 0.000042 -0.001100 0.000006 0.352363 0.548811 -0.034313 6 H 0.000717 -0.001235 0.000949 0.333299 -0.034313 0.574290 7 O -0.000088 0.002785 0.002500 -0.000716 -0.000159 0.007451 8 H 0.000121 -0.000253 -0.000155 0.005321 0.000078 0.000486 9 H 0.000280 -0.000152 0.000143 -0.000103 -0.000004 0.000047 7 8 9 1 O -0.000088 0.000121 0.000280 2 H 0.002785 -0.000253 -0.000152 3 H 0.002500 -0.000155 0.000143 4 O -0.000716 0.005321 -0.000103 5 H -0.000159 0.000078 -0.000004 6 H 0.007451 0.000486 0.000047 7 O 7.535579 0.346113 0.350539 8 H 0.346113 0.563166 -0.039330 9 H 0.350539 -0.039330 0.559914 Mulliken atomic charges: 1 1 O -0.265205 2 H 0.126468 3 H 0.118257 4 O -0.241219 5 H 0.134275 6 H 0.118310 7 O -0.244004 8 H 0.124453 9 H 0.128664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.020479 2 H 0.000000 3 H 0.000000 4 O 0.011366 5 H 0.000000 6 H 0.000000 7 O 0.009113 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5369.3274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4974 Y= 5.7908 Z= 0.1354 Tot= 5.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5209 YY= -55.1549 ZZ= -21.9300 XY= -22.0159 XZ= 1.1240 YZ= -24.6797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0144 YY= -26.6197 ZZ= 6.6053 XY= -22.0159 XZ= 1.1240 YZ= -24.6797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 130.2534 YYY= 379.5312 ZZZ= 267.8282 XYY= 229.4907 XXY= 134.5301 XXZ= 41.9628 XZZ= 85.1955 YZZ= 180.9692 YYZ= 240.0673 XYZ= 90.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.2790 YYYY= -2423.2745 ZZZZ= -2406.9357 XXXY= -966.1486 XXXZ= -557.2743 YYYX= -1671.0306 YYYZ= -1715.1101 ZZZX= -1048.8842 ZZZY= -1435.1921 XXYY= -1194.4760 XXZZ= -608.6715 YYZZ= -1368.7087 XXYZ= -557.5319 YYXZ= -974.1266 ZZXY= -705.3175 N-N= 7.238817816163D+01 E-N=-6.873481419978D+02 KE= 2.281144499268D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:34:29 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RB3LYP\CC-pVDZ\H6O3\USER\21-Jul-2005\0\\#P B3LYP/ CC-PVDZ SCFCYC=50 NOSYMM\\(H2O)3\\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,-1.82003 7,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\O,0,-5.,-2.5,-2.5\H,0,-4.3 20037,-1.820037,-2.5\H,0,-5.825822,-2.007336,-2.5\\Version=IA32L-G03Re vC.02\HF=-229.2682353\RMSD=2.052e-06\Dipole=-0.1957019,2.2782824,0.053 2513\PG=C01 [X(H6O3)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:34:30 2005. 16.289u 3.671s 0:19.96 99.9% 0+0k 0+0io 4662pf+0w Files used were: ¹ç·× 0