Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_5-b3lyp/Gau-3340.inp -scrdir=/work1/user/g03scratch/c11-h2o_5-b3lyp/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3341. 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 17:02:39 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)5 ------ 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 O -2.5 -5. -2.5 H -1.82004 -4.32004 -2.5 H -3.32582 -4.50734 -2.5 O 0. -5. -5. H 0.67996 -4.32004 -5. H -0.82582 -4.50734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 1 1 16 1 1 16 1 1 16 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 IAtSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 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 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 IAtWgt= 1 1 16 1 1 AtmWgt= 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 17:02:40 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 10 8 0 -2.500000 -5.000000 -2.500000 11 1 0 -1.820037 -4.320037 -2.500000 12 1 0 -3.325822 -4.507336 -2.500000 13 8 0 0.000000 -5.000000 -5.000000 14 1 0 0.679963 -4.320037 -5.000000 15 1 0 -0.825822 -4.507336 -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 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 10 O 3.535534 3.166210 4.189727 3.535534 4.101770 11 H 4.101770 3.535534 4.725610 3.166210 3.535534 12 H 3.048867 2.696951 3.535534 3.310797 3.967236 13 O 5.000000 4.373222 5.846616 3.535534 3.663973 14 H 5.720518 5.000000 6.508481 3.663973 3.535534 15 H 4.203151 3.499231 5.000000 2.613861 2.865317 6 7 8 9 10 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 10 O 3.985978 3.535534 3.663973 4.474051 0.000000 11 H 3.723704 3.663973 3.535534 4.625462 0.961613 12 H 3.535534 2.613861 2.865317 3.535534 0.961613 13 O 4.474051 6.123724 5.918183 7.010438 3.535534 14 H 4.625462 6.467188 6.123724 7.343284 4.101770 15 H 3.535534 5.263379 5.067654 6.123724 3.048867 11 12 13 14 15 11 H 0.000000 12 H 1.517389 0.000000 13 O 3.166210 4.189727 0.000000 14 H 3.535534 4.725610 0.961613 0.000000 15 H 2.696951 3.535534 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H10O5 Framework group C1[X(H10O5)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2047530 1.0571552 1.0501168 Leave Link 202 at Thu Jul 21 17:02:40 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. 120 basis functions, 235 primitive gaussians, 125 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 184.8921601328 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= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 17:02:41 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= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 951 NPtTot= 121180 NUsed= 125491 NTot= 125507 NSgBfM= 124 124 124 124. Leave Link 302 at Thu Jul 21 17:02:42 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 17:02:42 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= -382.344304298237 Leave Link 401 at Thu Jul 21 17:02:45 2005, MaxMem= 30000000 cpu: 2.4 (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. 125490 words used for storage of precomputed grid. IEnd= 180391 IEndB= 180391 NGot= 30000000 MDV= 29837960 LenX= 29837960 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -381.689767037045 DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -381.689767037045 IErMin= 1 ErrMin= 5.48D-02 ErrMax= 5.48D-02 EMaxC= 1.00D-01 BMatC= 5.93D-01 BMatP= 5.93D-01 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.55D-03 MaxDP=1.79D-01 OVMax= 2.14D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.72D-03 CP: 9.75D-01 E= -381.832563609163 Delta-E= -0.142796572118 Rises=F Damp=T DIIS: error= 1.32D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -381.832563609163 IErMin= 2 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 3.21D-02 BMatP= 5.93D-01 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.180D+00 0.820D+00 Coeff-En: 0.311D+00 0.689D+00 Coeff: 0.197D+00 0.803D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=2.67D-02 DE=-1.43D-01 OVMax= 1.30D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.56D-04 CP: 9.82D-01 7.81D-01 E= -382.121142098323 Delta-E= -0.288578489160 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.121142098323 IErMin= 3 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 3.21D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.249D-01 0.437D-01 0.931D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.246D-01 0.432D-01 0.932D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.74D-03 DE=-2.89D-01 OVMax= 2.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.76D-05 CP: 9.82D-01 7.69D-01 1.00D+00 E= -382.121297228448 Delta-E= -0.000155130125 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.121297228448 IErMin= 4 ErrMin= 5.22D-04 ErrMax= 5.22D-04 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: 0.643D-02-0.388D-02 0.395D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.639D-02-0.386D-02 0.393D+00 0.605D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=1.77D-03 DE=-1.55D-04 OVMax= 1.66D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 9.82D-01 7.68D-01 1.01D+00 6.41D-01 E= -382.121332007549 Delta-E= -0.000034779101 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.121332007549 IErMin= 5 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.958D-03-0.825D-02 0.109D+00 0.324D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: 0.955D-03-0.822D-02 0.109D+00 0.324D+00 0.575D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=4.41D-04 DE=-3.48D-05 OVMax= 5.29D-04 SCF Done: E(RB+HF-LYP) = -382.121332008 A.U. after 5 cycles Convg = 0.1585D-04 -V/T = 2.0052 S**2 = 0.0000 KE= 3.801598314731D+02 PE=-1.273940743583D+03 EE= 3.267674199699D+02 Leave Link 502 at Thu Jul 21 17:03:25 2005, MaxMem= 30000000 cpu: 39.1 (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 -- -19.16945 -19.16143 -19.10762 -19.10696 -19.09906 Alpha occ. eigenvalues -- -1.03774 -1.02989 -0.97753 -0.97725 -0.96837 Alpha occ. eigenvalues -- -0.55636 -0.54673 -0.49580 -0.49498 -0.48501 Alpha occ. eigenvalues -- -0.41249 -0.40269 -0.34913 -0.34812 -0.34084 Alpha occ. eigenvalues -- -0.33200 -0.32407 -0.27304 -0.27186 -0.26272 Alpha virt. eigenvalues -- -0.01553 0.03283 0.06857 0.07643 0.09511 Alpha virt. eigenvalues -- 0.10596 0.12223 0.16034 0.17259 0.20058 Alpha virt. eigenvalues -- 0.52840 0.54929 0.55783 0.58129 0.58921 Alpha virt. eigenvalues -- 0.59714 0.60608 0.63407 0.66228 0.68406 Alpha virt. eigenvalues -- 0.86836 0.88429 0.88609 0.90233 0.92205 Alpha virt. eigenvalues -- 0.92537 0.94007 0.94892 0.95241 0.95884 Alpha virt. eigenvalues -- 0.97286 1.00820 1.05106 1.07924 1.09607 Alpha virt. eigenvalues -- 1.18887 1.19709 1.20652 1.22337 1.23096 Alpha virt. eigenvalues -- 1.23594 1.25015 1.26635 1.28632 1.30722 Alpha virt. eigenvalues -- 1.39711 1.40571 1.44148 1.44307 1.45624 Alpha virt. eigenvalues -- 1.54205 1.58062 1.61217 1.61968 1.65070 Alpha virt. eigenvalues -- 1.68703 1.69108 1.70333 1.73642 1.75312 Alpha virt. eigenvalues -- 2.07919 2.08431 2.11685 2.11860 2.13071 Alpha virt. eigenvalues -- 2.13715 2.15043 2.17189 2.17774 2.18286 Alpha virt. eigenvalues -- 2.87567 2.88417 2.91845 2.92644 2.93599 Alpha virt. eigenvalues -- 2.93641 2.94550 2.97863 2.97977 2.98969 Alpha virt. eigenvalues -- 3.09390 3.10091 3.14746 3.14934 3.15824 Alpha virt. eigenvalues -- 3.43856 3.45776 3.47913 3.50041 3.50599 Alpha virt. eigenvalues -- 3.71161 3.72808 3.76910 3.78244 3.78735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.540099 0.355299 0.349936 -0.000623 0.000041 0.000644 2 H 0.355299 0.546898 -0.043612 0.014385 -0.001050 0.000213 3 H 0.349936 -0.043612 0.573747 -0.000351 0.000007 0.000829 4 O -0.000623 0.014385 -0.000351 7.520869 0.343912 0.333389 5 H 0.000041 -0.001050 0.000007 0.343912 0.550318 -0.029122 6 H 0.000644 0.000213 0.000829 0.333389 -0.029122 0.561344 7 O -0.000147 0.001417 0.002552 -0.000696 -0.000163 0.007452 8 H 0.000041 -0.000206 -0.000139 0.004829 0.000121 0.000722 9 H 0.000276 0.000044 0.000119 -0.000093 -0.000002 -0.000009 10 O -0.000619 0.004869 -0.000084 -0.000235 0.000116 0.000037 11 H -0.000161 -0.000071 0.000000 0.003590 0.000038 -0.000073 12 H 0.007396 -0.000052 -0.000052 0.000520 0.000059 -0.000162 13 O 0.000000 -0.000064 0.000000 -0.000572 0.000523 0.000047 14 H 0.000000 -0.000015 0.000000 -0.000322 0.000496 0.000019 15 H -0.000060 0.001196 -0.000022 0.014745 -0.000411 -0.001011 7 8 9 10 11 12 1 O -0.000147 0.000041 0.000276 -0.000619 -0.000161 0.007396 2 H 0.001417 -0.000206 0.000044 0.004869 -0.000071 -0.000052 3 H 0.002552 -0.000139 0.000119 -0.000084 0.000000 -0.000052 4 O -0.000696 0.004829 -0.000093 -0.000235 0.003590 0.000520 5 H -0.000163 0.000121 -0.000002 0.000116 0.000038 0.000059 6 H 0.007452 0.000722 -0.000009 0.000037 -0.000073 -0.000162 7 O 7.522774 0.339187 0.350367 -0.000616 -0.000420 0.016210 8 H 0.339187 0.565068 -0.034624 0.000478 0.000786 -0.000862 9 H 0.350367 -0.034624 0.548006 0.000038 0.000005 -0.000744 10 O -0.000616 0.000478 0.000038 7.544495 0.343665 0.354819 11 H -0.000420 0.000786 0.000005 0.343665 0.580048 -0.043507 12 H 0.016210 -0.000862 -0.000744 0.354819 -0.043507 0.544047 13 O 0.000000 0.000000 0.000000 -0.000667 0.005415 -0.000097 14 H 0.000000 0.000000 0.000000 -0.000147 0.000131 0.000001 15 H -0.000001 -0.000011 0.000000 0.007562 -0.000093 -0.000323 13 14 15 1 O 0.000000 0.000000 -0.000060 2 H -0.000064 -0.000015 0.001196 3 H 0.000000 0.000000 -0.000022 4 O -0.000572 -0.000322 0.014745 5 H 0.000523 0.000496 -0.000411 6 H 0.000047 0.000019 -0.001011 7 O 0.000000 0.000000 -0.000001 8 H 0.000000 0.000000 -0.000011 9 H 0.000000 0.000000 0.000000 10 O -0.000667 -0.000147 0.007562 11 H 0.005415 0.000131 -0.000093 12 H -0.000097 0.000001 -0.000323 13 O 7.547743 0.349519 0.356083 14 H 0.349519 0.577200 -0.043673 15 H 0.356083 -0.043673 0.541015 Mulliken atomic charges: 1 1 O -0.252124 2 H 0.120750 3 H 0.117070 4 O -0.233346 5 H 0.135116 6 H 0.125682 7 O -0.237917 8 H 0.124610 9 H 0.136618 10 O -0.253712 11 H 0.110646 12 H 0.122746 13 O -0.257931 14 H 0.116790 15 H 0.125001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.014304 2 H 0.000000 3 H 0.000000 4 O 0.027452 5 H 0.000000 6 H 0.000000 7 O 0.023311 8 H 0.000000 9 H 0.000000 10 O -0.020319 11 H 0.000000 12 H 0.000000 13 O -0.016140 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 8475.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4794 Y= 9.6944 Z= 0.0448 Tot= 9.8067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1877 YY= -104.2250 ZZ= -35.1807 XY= -22.6903 XZ= 5.1357 YZ= -38.9225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.6767 YY= -53.3605 ZZ= 15.6838 XY= -22.6903 XZ= 5.1357 YZ= -38.9225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.2104 YYY= 824.1340 ZZZ= 420.3126 XYY= 270.1208 XXY= 176.3924 XXZ= 60.6352 XZZ= 84.6501 YZZ= 307.6769 YYZ= 422.0780 XYZ= 85.3929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.0355 YYYY= -5906.9705 ZZZZ= -3698.3929 XXXY= -1088.8621 XXXZ= -565.2540 YYYX= -2120.6812 YYYZ= -3371.5235 ZZZX= -1093.2152 ZZZY= -2463.9357 XXYY= -1509.9139 XXZZ= -736.7711 YYZZ= -2462.1291 XXYZ= -701.3752 YYXZ= -1039.7377 ZZXY= -742.5555 N-N= 1.848921601328D+02 E-N=-1.273948927430D+03 KE= 3.801598314731D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 17:03:26 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RB3LYP\CC-pVDZ\H10O5\USER\21-Jul-2005\0\\#P B3LYP /CC-PVDZ SCFCYC=50 NOSYMM\\(H2O)5\\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,-1.8200 37,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\O,0,-5.,-2.5,-2.5\H,0,-4. 320037,-1.820037,-2.5\H,0,-5.825822,-2.007336,-2.5\O,0,-2.5,-5.,-2.5\H ,0,-1.820037,-4.320037,-2.5\H,0,-3.325822,-4.507336,-2.5\O,0,0.,-5.,-5 .\H,0,0.679963,-4.320037,-5.\H,0,-0.825822,-4.507336,-5.\\Version=IA32 L-G03RevC.02\HF=-382.121332\RMSD=1.585e-05\Dipole=-0.5820231,3.8140719 ,0.0176158\PG=C01 [X(H10O5)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 17:03:26 2005. 43.267u 3.738s 0:47.03 99.9% 0+0k 0+0io 4665pf+0w Files used were: ¹ç·× 0