Entering Gaussian System, Link 0=g98 Input=H2O_BHHLYP_ccpvdz.com Output=H2O_BHHLYP_ccpvdz.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-16254.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 16255. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 26-May-2003 ********************************************** %chk=H2Omp4.chk ----------------------------- #p BHandHLYP/cc-pvdz opt freq ----------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-3/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon May 26 11:45:55 2003, MaxMem= 0 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ------------- H2O_BHandHLYP ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96 B2 0.96 A1 109.47122 Leave Link 101 at Mon May 26 11:45:55 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:45:55 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.960000 3 1 0 0.905097 0.000000 -0.320000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567673 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.110851 2 1 0 0.000000 0.783837 -0.443405 3 1 0 0.000000 -0.783837 -0.443405 --------------------------------------------------------------------- Rotational constants (GHZ): 919.0228531 408.0852578 282.5991905 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon May 26 11:45:55 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.123. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 24 basis functions 47 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571766085 Hartrees. Leave Link 301 at Mon May 26 11:45:56 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T NBF= 11 2 4 7 NBsUse= 24 1.00D-04 NBFU= 11 2 4 7 Leave Link 302 at Mon May 26 11:45:58 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:45:58 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) Leave Link 401 at Mon May 26 11:45:59 2003, MaxMem= 6291456 cpu: 0.6 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 542553. IEnd= 6589 IEndB= 6589 NGot= 6291456 MDV= 6183778 LenX= 6183778 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.852968745946902D+02 DIIS: error= 2.88D-01 at cycle 1. T= 2854. Gap= 0.389 NK=0 IS= 1 IE= 24 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=4.8D-11 RMSDP=2.02D-02 MaxDP=2.34D-01 Cycle 2 Pass 0 IDiag 1: E=-0.854902404131311D+02 Delta-E= -0.193365818441 DIIS: error= 6.39D-02 at cycle 2. Coeff:-0.125D+00-0.875D+00 T= 2674. Gap= 0.551 NK=0 IS= 1 IE= 24 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.06D-02 MaxDP=9.53D-02 Cycle 3 Pass 0 IDiag 1: E=-0.855131921465193D+02 Delta-E= -0.022951733388 DIIS: error= 5.03D-02 at cycle 3. Coeff: 0.507D-02-0.427D+00-0.578D+00 T= 2395. Gap= 0.470 NK=0 IS= 1 IE= 24 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.1D-13 RMSDP=4.15D-03 MaxDP=4.76D-02 Cycle 4 Pass 0 IDiag 1: E=-0.855376460184935D+02 Delta-E= -0.024453871974 DIIS: error= 1.68D-03 at cycle 4. Coeff: 0.180D-02 0.135D-01 0.201D-01-0.104D+01 T= 1648. Gap= 0.467 NK=0 IS= 1 IE= 24 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=4.9D-11 RMSDP=3.69D-04 MaxDP=2.99D-03 Cycle 5 Pass 0 IDiag 1: E=-0.855377094437538D+02 Delta-E= -0.000063425260 DIIS: error= 4.65D-04 at cycle 5. Coeff:-0.398D-03 0.196D-01 0.293D-01-0.388D-01-0.101D+01 RMSDP=9.13D-05 MaxDP=8.58D-04 Cycle 6 Pass 0 IDiag 1: E=-0.855377126317468D+02 Delta-E= -0.000003187993 DIIS: error= 3.48D-05 at cycle 6. Coeff: 0.373D-04-0.215D-02-0.308D-02 0.124D-01 0.105D+00-0.111D+01 RMSDP=9.99D-06 MaxDP=9.10D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.855377107057529D+02 Delta-E= 0.000001925994 DIIS: error= 9.61D-06 at cycle 1. RMSDP=9.99D-06 MaxDP=9.10D-05 Cycle 8 Pass 1 IDiag 1: E=-0.855377107072884D+02 Delta-E= -0.000000001536 DIIS: error= 6.92D-06 at cycle 2. Coeff:-0.375D+00-0.625D+00 RMSDP=7.59D-07 MaxDP=8.11D-06 Cycle 9 Pass 1 IDiag 1: E=-0.855377107076907D+02 Delta-E= -0.000000000402 DIIS: error= 1.98D-06 at cycle 3. Coeff: 0.199D+00-0.813D-01-0.112D+01 RMSDP=4.58D-07 MaxDP=2.94D-06 Cycle 10 Pass 1 IDiag 1: E=-0.855377107077602D+02 Delta-E= -0.000000000069 DIIS: error= 6.25D-08 at cycle 4. Coeff: 0.122D-01 0.916D-03-0.371D-01-0.976D+00 RMSDP=1.39D-08 MaxDP=1.32D-07 Cycle 11 Pass 1 IDiag 1: E=-0.855377107077603D+02 Delta-E= 0.000000000000 DIIS: error= 1.20D-08 at cycle 5. Coeff:-0.394D-02 0.156D-02 0.242D-01-0.933D-01-0.929D+00 RMSDP=1.62D-09 MaxDP=1.67D-08 SCF Done: E(RB+HF-LYP) = -76.3805340993 A.U. after 11 cycles Convg = 0.1624D-08 -V/T = 2.0044 S**2 = 0.0000 KE= 7.604743791041D+01 PE=-1.992258780191D+02 EE= 3.764072940095D+01 Leave Link 502 at Mon May 26 11:46:06 2003, MaxMem= 6291456 cpu: 6.4 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.67135 -1.12631 -0.59889 -0.43846 -0.37159 Alpha virt. eigenvalues -- 0.09472 0.16906 0.65348 0.67370 0.98782 Alpha virt. eigenvalues -- 1.01713 1.07984 1.30260 1.32851 1.53876 Alpha virt. eigenvalues -- 1.70015 1.73356 2.24382 2.25983 3.02227 Alpha virt. eigenvalues -- 3.11490 3.23180 3.65311 3.84968 Condensed to atoms (all electrons): 1 2 3 1 O 7.567457 0.362612 0.362612 2 H 0.362612 0.527861 -0.036814 3 H 0.362612 -0.036814 0.527861 Total atomic charges: 1 1 O -0.292682 2 H 0.146341 3 H 0.146341 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): = 18.7763 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.9073 Tot= 1.9073 Quadrupole moment (Debye-Ang): XX= -6.9983 YY= -3.9800 ZZ= -6.0136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9987 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2574 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2110 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.8259 YYYY= -5.6525 ZZZZ= -5.8090 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0724 XXZZ= -1.8164 YYZZ= -1.6293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157176608494D+00 E-N=-1.992258779896D+02 KE= 7.604743791041D+01 Symmetry A1 KE= 6.796081783305D+01 Symmetry A2 KE= 1.279375240915D-35 Symmetry B1 KE= 4.588366776850D+00 Symmetry B2 KE= 3.498253300509D+00 Leave Link 601 at Mon May 26 11:46:07 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:46:09 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:46:09 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:46:12 2003, MaxMem= 6291456 cpu: 2.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole =-2.82561343D-17 4.06454254D-16-7.50398729D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005779154 0.000000000 -0.004086479 2 1 0.009206170 0.000000000 -0.006889772 3 1 -0.003427016 0.000000000 0.010976251 ------------------------------------------------------------------- Cartesian Forces: Max 0.010976251 RMS 0.005911787 Leave Link 716 at Mon May 26 11:46:12 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016701254 RMS 0.011163479 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-1.89349601D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06162021 RMS(Int)= 0.00200960 Iteration 2 RMS(Cart)= 0.00160573 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 -0.00689 0.00000 -0.01238 -0.01238 1.80176 R2 1.81414 -0.00689 0.00000 -0.01238 -0.01238 1.80176 A1 1.91063 -0.01670 0.00000 -0.10316 -0.10316 1.80747 Item Value Threshold Converged? Maximum Force 0.016701 0.000450 NO RMS Force 0.011163 0.000300 NO Maximum Displacement 0.066596 0.001800 NO RMS Displacement 0.062325 0.001200 NO Predicted change in Energy=-9.363810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:46:14 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.109901 0.000000 -0.077712 2 1 0 -0.060743 0.000000 0.874470 3 1 0 0.804211 0.000000 -0.348759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953450 0.000000 3 H 0.953450 1.498144 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117976 2 1 0 0.000000 0.749072 -0.471904 3 1 0 0.000000 -0.749072 -0.471904 --------------------------------------------------------------------- Rotational constants (GHZ): 811.3725966 446.8432224 288.1511583 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon May 26 11:46:14 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.123. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 24 basis functions 47 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2334316974 Hartrees. Leave Link 301 at Mon May 26 11:46:15 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T NBF= 11 2 4 7 NBsUse= 24 1.00D-04 NBFU= 11 2 4 7 Leave Link 302 at Mon May 26 11:46:17 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:46:17 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) Leave Link 401 at Mon May 26 11:46:17 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 542553. IEnd= 6589 IEndB= 6589 NGot= 6291456 MDV= 6183778 LenX= 6183778 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.856142743496492D+02 DIIS: error= 4.72D-03 at cycle 1. T= 386. Gap= 0.469 NK=0 IS= 1 IE= 24 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.45D-03 MaxDP=1.08D-02 Cycle 2 Pass 0 IDiag 1: E=-0.856148446459741D+02 Delta-E= -0.000570296325 DIIS: error= 4.83D-04 at cycle 2. Coeff: 0.908D-01-0.109D+01 RMSDP=1.79D-04 MaxDP=1.35D-03 Cycle 3 Pass 0 IDiag 1: E=-0.856148525639830D+02 Delta-E= -0.000007918009 DIIS: error= 1.15D-04 at cycle 3. Coeff: 0.111D-01-0.863D-01-0.925D+00 RMSDP=1.82D-05 MaxDP=1.88D-04 Cycle 4 Pass 0 IDiag 1: E=-0.856148526623078D+02 Delta-E= -0.000000098325 DIIS: error= 7.91D-05 at cycle 4. Coeff:-0.173D-02 0.416D-01-0.412D+00-0.628D+00 RMSDP=8.63D-06 MaxDP=8.10D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E=-0.856148558962126D+02 Delta-E= -0.000003233905 DIIS: error= 9.35D-06 at cycle 1. RMSDP=8.63D-06 MaxDP=8.10D-05 Cycle 6 Pass 1 IDiag 1: E=-0.856148558968178D+02 Delta-E= -0.000000000605 DIIS: error= 7.86D-06 at cycle 2. Coeff:-0.427D+00-0.573D+00 RMSDP=7.66D-07 MaxDP=7.95D-06 Cycle 7 Pass 1 IDiag 1: E=-0.856148558974054D+02 Delta-E= -0.000000000588 DIIS: error= 1.46D-06 at cycle 3. Coeff:-0.548D-03-0.126D+00-0.873D+00 RMSDP=1.48D-07 MaxDP=1.65D-06 Cycle 8 Pass 1 IDiag 1: E=-0.856148558974281D+02 Delta-E= -0.000000000023 DIIS: error= 1.82D-07 at cycle 4. Coeff: 0.295D-01 0.298D-01 0.472D-02-0.106D+01 RMSDP=5.54D-08 MaxDP=4.93D-07 Cycle 9 Pass 1 IDiag 1: E=-0.856148558974293D+02 Delta-E= -0.000000000001 DIIS: error= 1.97D-08 at cycle 5. Coeff:-0.365D-02-0.230D-02 0.156D-01 0.142D+00-0.115D+01 RMSDP=8.54D-09 MaxDP=7.22D-08 SCF Done: E(RB+HF-LYP) = -76.3814242000 A.U. after 9 cycles Convg = 0.8539D-08 -V/T = 2.0039 S**2 = 0.0000 KE= 7.608148123992D+01 PE=-1.993764160707D+02 EE= 3.768007893340D+01 Leave Link 502 at Mon May 26 11:46:24 2003, MaxMem= 6291456 cpu: 5.8 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:46:26 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:46:26 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:46:29 2003, MaxMem= 6291456 cpu: 2.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002666296 0.000000000 -0.001885356 2 1 -0.000253544 0.000000000 0.003186599 3 1 0.002919840 0.000000000 -0.001301243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186599 RMS 0.001858945 Leave Link 716 at Mon May 26 11:46:29 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003169289 RMS 0.002623906 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.51D-01 RLast= 1.05D-01 DXMaxT set to 3.14D-01 The second derivative matrix: R1 R2 A1 R1 0.57893 R2 0.02419 0.57893 A1 0.02514 0.02514 0.16315 Eigenvalues --- 0.16030 0.55473 0.60598 RFO step: Lambda=-2.35300888D-05. Quartic linear search produced a step of -0.07193. Iteration 1 RMS(Cart)= 0.00449183 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80176 0.00317 0.00089 0.00424 0.00513 1.80689 R2 1.80176 0.00317 0.00089 0.00424 0.00513 1.80689 A1 1.80747 0.00075 0.00742 -0.00489 0.00253 1.81000 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.004712 0.001800 NO RMS Displacement 0.004494 0.001200 NO Predicted change in Energy=-1.706598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:46:30 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096724 0.000000 -0.068394 2 1 0 -0.048634 0.000000 0.886562 3 1 0 0.819647 0.000000 -0.341373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956166 0.000000 3 H 0.956166 1.503907 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118122 2 1 0 0.000000 0.751954 -0.472488 3 1 0 0.000000 -0.751954 -0.472488 --------------------------------------------------------------------- Rotational constants (GHZ): 809.3691182 443.4248024 286.4751620 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon May 26 11:46:30 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.123. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 24 basis functions 47 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2068514207 Hartrees. Leave Link 301 at Mon May 26 11:46:30 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T NBF= 11 2 4 7 NBsUse= 24 1.00D-04 NBFU= 11 2 4 7 Leave Link 302 at Mon May 26 11:46:32 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:46:33 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) Leave Link 401 at Mon May 26 11:46:33 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 542553. IEnd= 6589 IEndB= 6589 NGot= 6291456 MDV= 6183778 LenX= 6183778 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=-0.855882886200526D+02 DIIS: error= 4.61D-04 at cycle 1. RMSDP=1.20D-04 MaxDP=7.97D-04 Cycle 2 Pass 1 IDiag 1: E=-0.855882931983939D+02 Delta-E= -0.000004578341 DIIS: error= 1.82D-04 at cycle 2. Coeff:-0.119D+00-0.881D+00 RMSDP=2.59D-05 MaxDP=2.83D-04 Cycle 3 Pass 1 IDiag 1: E=-0.855882934086291D+02 Delta-E= -0.000000210235 DIIS: error= 1.22D-04 at cycle 3. Coeff: 0.255D-01-0.393D+00-0.632D+00 RMSDP=1.23D-05 MaxDP=1.22D-04 Cycle 4 Pass 1 IDiag 1: E=-0.855882935659112D+02 Delta-E= -0.000000157282 DIIS: error= 1.24D-05 at cycle 4. Coeff: 0.967D-02-0.243D-01-0.121D+00-0.864D+00 RMSDP=1.71D-06 MaxDP=1.30D-05 Cycle 5 Pass 1 IDiag 1: E=-0.855882935684081D+02 Delta-E= -0.000000002497 DIIS: error= 1.60D-06 at cycle 5. Coeff:-0.198D-02 0.185D-01 0.303D-01 0.103D+00-0.115D+01 RMSDP=6.40D-07 MaxDP=4.43D-06 Cycle 6 Pass 1 IDiag 1: E=-0.855882935685309D+02 Delta-E= -0.000000000123 DIIS: error= 2.34D-07 at cycle 6. Coeff: 0.211D-03-0.263D-02-0.411D-02-0.818D-02 0.223D+00-0.121D+01 RMSDP=8.01D-08 MaxDP=5.89D-07 Cycle 7 Pass 1 IDiag 1: E=-0.855882935685327D+02 Delta-E= -0.000000000002 DIIS: error= 2.01D-08 at cycle 7. Coeff:-0.154D-04 0.226D-03 0.433D-03 0.541D-03-0.260D-01 0.191D+00 Coeff:-0.117D+01 RMSDP=3.92D-09 MaxDP=3.71D-08 SCF Done: E(RB+HF-LYP) = -76.3814421479 A.U. after 7 cycles Convg = 0.3925D-08 -V/T = 2.0041 S**2 = 0.0000 KE= 7.607117166888D+01 PE=-1.993195628013D+02 EE= 3.766009756386D+01 Leave Link 502 at Mon May 26 11:46:40 2003, MaxMem= 6291456 cpu: 6.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:46:42 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:46:43 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:46:45 2003, MaxMem= 6291456 cpu: 2.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000165145 0.000000000 -0.000116775 2 1 0.000014797 0.000000000 0.000154237 3 1 0.000150348 0.000000000 -0.000037462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165145 RMS 0.000099401 Leave Link 716 at Mon May 26 11:46:45 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154786 RMS 0.000126594 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.05D+00 RLast= 7.69D-03 DXMaxT set to 3.14D-01 The second derivative matrix: R1 R2 A1 R1 0.56275 R2 0.00801 0.56275 A1 0.03352 0.03352 0.16632 Eigenvalues --- 0.16083 0.55473 0.57624 RFO step: Lambda=-1.59094152D-08. Quartic linear search produced a step of 0.04781. Iteration 1 RMS(Cart)= 0.00017509 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80689 0.00015 0.00025 0.00004 0.00028 1.80718 R2 1.80689 0.00015 0.00025 0.00004 0.00028 1.80718 A1 1.81000 -0.00001 0.00012 -0.00031 -0.00019 1.80981 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-4.552881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9562 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9562 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 103.7054 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:46:46 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096446 0.000000 -0.068198 2 1 0 -0.048356 0.000000 0.886758 3 1 0 0.819925 0.000000 -0.341177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956166 0.000000 3 H 0.956166 1.503907 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118122 2 1 0 0.000000 0.751954 -0.472488 3 1 0 0.000000 -0.751954 -0.472488 --------------------------------------------------------------------- Rotational constants (GHZ): 809.3691182 443.4248024 286.4751620 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon May 26 11:46:46 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.67393 -1.13273 -0.59056 -0.45049 -0.37381 Alpha virt. eigenvalues -- 0.09451 0.17007 0.63720 0.70117 0.99225 Alpha virt. eigenvalues -- 1.01576 1.08427 1.28008 1.32060 1.50923 Alpha virt. eigenvalues -- 1.68556 1.76951 2.23586 2.27680 3.05575 Alpha virt. eigenvalues -- 3.09700 3.27195 3.60421 3.88891 Condensed to atoms (all electrons): 1 2 3 1 O 7.553415 0.360792 0.360792 2 H 0.360792 0.540284 -0.038575 3 H 0.360792 -0.038575 0.540284 Total atomic charges: 1 1 O -0.274999 2 H 0.137499 3 H 0.137499 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): = 18.7309 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.9892 Tot= 1.9892 Quadrupole moment (Debye-Ang): XX= -6.9847 YY= -4.2295 ZZ= -5.8671 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0973 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2727 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1807 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.8070 YYYY= -5.7895 ZZZZ= -5.8751 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0369 XXZZ= -1.8364 YYZZ= -1.5955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.206851420671D+00 E-N=-1.993195626629D+02 KE= 7.607117166888D+01 Symmetry A1 KE= 6.794600408502D+01 Symmetry A2 KE= 1.111928547332D-35 Symmetry B1 KE= 4.594365940851D+00 Symmetry B2 KE= 3.530801643004D+00 Leave Link 601 at Mon May 26 11:46:46 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.95616624 B2=0.95616624 A1=103.70544919 1\1\GINC-IB121\FOpt\RBHandHLYP\CC-pVDZ\H2O1\HUYNH\26-May-2003\0\\#P BH ANDHLYP/CC-PVDZ OPT FREQ\\H2O_BHandHLYP\\0,1\O,-0.0964461313,0.,-0.068 197713\H,-0.0483561104,0.,0.8867584307\H,0.8199251605,0.,-0.3411767269 \\Version=x86-Linux-G98RevA.11\State=1-A1\HF=-76.3814421\RMSD=3.925e-0 9\RMSF=9.940e-05\Dipole=0.6390044,0.,0.4518444\PG=C02V [C2(O1),SGV(H2) ]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Leave Link 9999 at Mon May 26 11:46:47 2003, MaxMem= 6291456 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. (Enter /uufs/icebox/sys/gaussian/g98/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------- #P Geom=AllCheck Guess=TCheck RBHandHLYP/CC-pVDZ Freq ----------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-3/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon May 26 11:46:47 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ------------- H2O_BHandHLYP ------------- Redundant internal coordinates taken from checkpoint file: H2Omp4.chk Charge = 0 Multiplicity = 1 O,0,-0.0964461313,0.,-0.068197713 H,0,-0.0483561104,0.,0.8867584307 H,0,0.8199251605,0.,-0.3411767269 Recover connectivity data from disk. Leave Link 101 at Mon May 26 11:46:47 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9562 calculate D2E/DX2 analyticall! ! R2 R(1,3) 0.9562 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 103.7054 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:46:48 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096446 0.000000 -0.068198 2 1 0 -0.048356 0.000000 0.886758 3 1 0 0.819925 0.000000 -0.341177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956166 0.000000 3 H 0.956166 1.503907 0.000000 Interatomic angles: H2-O1-H3=103.7054 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118122 2 1 0 0.000000 0.751954 -0.472488 3 1 0 0.000000 -0.751954 -0.472488 --------------------------------------------------------------------- Rotational constants (GHZ): 809.3691182 443.4248024 286.4751620 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon May 26 11:46:49 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.123. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 24 basis functions 47 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2068514207 Hartrees. Leave Link 301 at Mon May 26 11:46:49 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T NBF= 11 2 4 7 NBsUse= 24 1.00D-04 NBFU= 11 2 4 7 Leave Link 302 at Mon May 26 11:46:51 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:46:52 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the checkpoint file: H2Omp4.chk Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) Leave Link 401 at Mon May 26 11:46:52 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 542553. IEnd= 6589 IEndB= 6589 NGot= 6291456 MDV= 6183778 LenX= 6183778 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=-0.855882935685271D+02 DIIS: error= 1.65D-09 at cycle 1. RMSDP=2.18D-10 MaxDP=2.95D-09 SCF Done: E(RB+HF-LYP) = -76.3814421479 A.U. after 1 cycles Convg = 0.2183D-09 -V/T = 2.0041 S**2 = 0.0000 KE= 7.607117164436D+01 PE=-1.993195626383D+02 EE= 3.766009742545D+01 Leave Link 502 at Mon May 26 11:46:55 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l801.exe) Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 24 NOA= 5 NOB= 5 NVA= 19 NVB= 19 Leave Link 801 at Mon May 26 11:46:55 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1101.exel) Using compressed storage. Will process 3 atoms per pass. Leave Link 1101 at Mon May 26 11:46:57 2003, MaxMem= 6291456 cpu: 1.5 (Enter /uufs/icebox/sys/gaussian/g98/l1102.exe) Use density number 0. Leave Link 1102 at Mon May 26 11:46:57 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1110.exel) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456. G2DrvN: will do 3 atoms at a time, making 1 passes doing MaxLOS=2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=2. Leave Link 1110 at Mon May 26 11:47:03 2003, MaxMem= 6291456 cpu: 5.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1002.exel) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Store integrals in memory, NReq= 546134. 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. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 9.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 52 with in-core refinement. Leave Link 1002 at Mon May 26 11:47:17 2003, MaxMem= 6291456 cpu: 13.0 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.67393 -1.13273 -0.59056 -0.45049 -0.37381 Alpha virt. eigenvalues -- 0.09451 0.17007 0.63720 0.70117 0.99225 Alpha virt. eigenvalues -- 1.01576 1.08427 1.28008 1.32060 1.50923 Alpha virt. eigenvalues -- 1.68556 1.76951 2.23586 2.27680 3.05575 Alpha virt. eigenvalues -- 3.09700 3.27195 3.60421 3.88891 Condensed to atoms (all electrons): 1 2 3 1 O 7.553415 0.360792 0.360792 2 H 0.360792 0.540284 -0.038575 3 H 0.360792 -0.038575 0.540284 Total atomic charges: 1 1 O -0.274999 2 H 0.137499 3 H 0.137499 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): = 18.7309 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.9892 Tot= 1.9892 Quadrupole moment (Debye-Ang): XX= -6.9847 YY= -4.2295 ZZ= -5.8671 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0973 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2727 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1807 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.8070 YYYY= -5.7895 ZZZZ= -5.8751 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0369 XXZZ= -1.8364 YYZZ= -1.5955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.206851420671D+00 E-N=-1.993195626187D+02 KE= 7.607117164436D+01 Symmetry A1 KE= 6.794600407267D+01 Symmetry A2 KE= 1.376947432397D-35 Symmetry B1 KE= 4.594365919917D+00 Symmetry B2 KE= 3.530801651773D+00 Exact polarizability: 3.127 0.000 7.026 0.000 0.000 5.265 Approx polarizability: 2.964 0.000 7.213 0.000 0.000 5.552 Leave Link 601 at Mon May 26 11:47:17 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:47:20 2003, MaxMem= 6291456 cpu: 2.1 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:47:20 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:47:28 2003, MaxMem= 6291456 cpu: 7.8 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole =-2.58271750D-17 4.73687929D-16-7.82617406D-01 Polarizability= 3.12703851D+00 2.71792756D-10 7.02585902D+00 -1.96619668D-09-2.39683281D-10 5.26457856D+00 Full mass-weighted force constant matrix: Low frequencies --- -60.6185 -56.8562 -49.9634 0.0015 0.0021 0.0022 Low frequencies --- 1704.2863 3937.2895 4037.0759 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1704.2863 3937.2895 4037.0759 Red. masses -- 1.0819 1.0459 1.0811 Frc consts -- 1.8515 9.5529 10.3809 IR Inten -- 67.3939 9.9860 38.5978 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.22981 4.07001 6.29982 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 38.84337 21.28091 13.74856 ROTATIONAL CONSTANTS (GHZ) 809.36912 443.42480 286.47516 Zero-point vibrational energy 57891.2 (Joules/Mol) 13.83633 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2452.07 5664.85 5808.42 (KELVIN) Zero-point correction= 0.022050 (Hartree/Particle) Thermal correction to Energy= 0.024884 Thermal correction to Enthalpy= 0.025828 Thermal correction to Gibbs Free Energy= 0.004419 Sum of electronic and zero-point Energies= -76.359393 Sum of electronic and thermal Energies= -76.356558 Sum of electronic and thermal Enthalpies= -76.355614 Sum of electronic and thermal Free Energies= -76.377023 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 15.615 5.998 45.059 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.609 ROTATIONAL 0.889 2.981 10.446 VIBRATIONAL 13.838 0.036 0.005 Q LOG10(Q) LN(Q) TOTAL BOT 0.927348D-02 -2.032757 -4.680597 TOTAL V=0 0.128612D+09 8.109283 18.672314 VIB (BOT) 0.721234D-10 -10.141924 -23.352643 VIB (V=0) 0.100027D+01 0.000116 0.000268 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.300436D+07 6.477751 14.915574 ROTATIONAL 0.427972D+02 1.631415 3.756472 H2O_BHandHLYP IR Spectrum 4 3 1 0 9 7 3 3 0 7 7 4 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000165144 0.000000000 -0.000116775 2 1 0.000014797 0.000000000 0.000154237 3 1 0.000150348 0.000000000 -0.000037462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165144 RMS 0.000099401 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.566407D+00 2 0.000000D+00 -0.248927D-03 3 -0.103789D+00 0.000000D+00 0.639797D+00 4 -0.495180D-01 0.000000D+00 -0.630321D-01 0.519835D-01 5 0.000000D+00 0.124463D-03 0.000000D+00 0.000000D+00 -0.123877D-03 6 0.158019D-02 0.000000D+00 -0.553584D+00 0.847588D-02 0.000000D+00 7 -0.516889D+00 0.000000D+00 0.166821D+00 -0.246549D-02 0.000000D+00 8 0.000000D+00 0.124463D-03 0.000000D+00 0.000000D+00 0.000000D+00 9 0.102209D+00 0.000000D+00 -0.862129D-01 0.545562D-01 0.000000D+00 6 7 8 9 6 0.571783D+00 7 -0.100561D-01 0.519355D+00 8 0.000000D+00 0.000000D+00 -0.123877D-03 9 -0.181987D-01 -0.156765D+00 0.000000D+00 0.104412D+00 Force constants in internal coordinates: 1 2 3 1 0.571314D+00 2 -0.533311D-02 0.571314D+00 3 0.319577D-01 0.319577D-01 0.171520D+00 Leave Link 716 at Mon May 26 11:47:29 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154786 RMS 0.000126594 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.57131 R2 -0.00533 0.57131 A1 0.03196 0.03196 0.17152 Eigenvalues --- 0.16641 0.57109 0.57665 Angle between quadratic step and forces= 20.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017445 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80689 0.00015 0.00000 0.00028 0.00028 1.80718 R2 1.80689 0.00015 0.00000 0.00028 0.00028 1.80718 A1 1.81000 -0.00001 0.00000 -0.00018 -0.00018 1.80982 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.504065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9562 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9562 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 103.7054 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:47:29 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) 1\1\GINC-IB121\Freq\RBHandHLYP\CC-pVDZ\H2O1\HUYNH\26-May-2003\0\\#P GE OM=ALLCHECK GUESS=TCHECK RBHANDHLYP/CC-PVDZ FREQ\\H2O_BHandHLYP\\0,1\O ,-0.0964461313,0.,-0.068197713\H,-0.0483561104,0.,0.8867584307\H,0.819 9251605,0.,-0.3411767269\\Version=x86-Linux-G98RevA.11\State=1-A1\HF=- 76.3814421\RMSD=2.183e-10\RMSF=9.940e-05\Dipole=0.6390044,0.,0.4518444 \DipoleDeriv=-0.3967306,0.,0.0462663,0.,-0.7012033,0.,0.0462663,0.,-0. 4294458,0.267089,0.,-0.0684054,0.,0.3506017,0.,-0.0264558,0.,0.1459992 ,0.1296416,0.,0.0221391,0.,0.3506017,0.,-0.0198104,0.,0.2834466\Polar= 5.851672,0.,3.1270385,-0.8302756,0.,6.4387655\PG=C02V [C2(O1),SGV(H2)] \NImag=0\\0.56640718,0.,-0.00024893,-0.10378877,0.,0.63979693,-0.04951 804,0.,-0.06303207,0.05198353,0.,0.00012446,0.,0.,-0.00012388,0.001580 19,0.,-0.55358402,0.00847588,0.,0.57178268,-0.51688914,0.,0.16682084,- 0.00246549,0.,-0.01005607,0.51935464,0.,0.00012446,0.,0.,-0.00000059,0 .,0.,-0.00012388,0.10220857,0.,-0.08621291,0.05455619,0.,-0.01819866,- 0.15676476,0.,0.10441157\\0.00016514,0.,0.00011677,-0.00001480,0.,-0.0 0015424,-0.00015035,0.,0.00003746\\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98.