Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/yagi/g98scratch/c5_g98/Gau-6174.inp -scrdir=/work1/yagi/g98scratch/c5_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 6175. 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.7, 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, 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, C. Gonzalez, 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, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 30-Jan-2005 ********************************************* %mem=30000000 ------------------------------- #p RHF/6-31G(d,p) scfcyc=50 Opt ------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,7=50,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,7=50,38=4/2; 7//1,2,3,16; 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 Sun Jan 30 00:55:27 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------------------ H2O RHF/6-31G(d,p) (Geometry optimization) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. H 0.87 0. -0.5 H -0.87 0. -0.5 Leave Link 101 at Sun Jan 30 00:55:27 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0034 estimate D2E/DX2 ! ! R2 R(1,3) 1.0034 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ----------------------------------------------------------------------------- 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 Sun Jan 30 00:55:27 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/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 0.870000 0.000000 -0.500000 3 1 0 -0.870000 0.000000 -0.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.003444 0.000000 3 H 1.003444 1.740000 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 0.100000 2 1 0 0.000000 0.870000 -0.400000 3 1 0 0.000000 -0.870000 -0.400000 --------------------------------------------------------------------- Rotational constants (GHZ): 1129.2952716 331.2558905 256.1263998 Isotopes: O-16,H-1,H-1 Leave Link 202 at Sun Jan 30 00:55:27 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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=1.137. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 25 basis functions 42 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7419005564 Hartrees. Leave Link 301 at Sun Jan 30 00:55:27 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-04 NBFU= 12 2 4 7 Leave Link 302 at Sun Jan 30 00:55:28 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 30 00:55:29 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/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) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) Leave Link 401 at Sun Jan 30 00:55:30 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 487937. IEnd= 4948 IEndB= 4948 NGot= 30000000 MDV= 29945314 LenX= 29945314 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=-0.844844635072412D+02 DIIS: error= 2.90D-01 at cycle 1. T= 2857. Gap= 0.621 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.5D-11 RMSDP=2.00D-02 MaxDP=2.06D-01 Cycle 2 Pass 1 IDiag 1: E=-0.847211299142197D+02 Delta-E= -0.236666406979 DIIS: error= 5.26D-02 at cycle 2. Coeff:-0.498D-01-0.950D+00 T= 2665. Gap= 0.763 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.16D-03 MaxDP=6.24D-02 Cycle 3 Pass 1 IDiag 1: E=-0.847447046856346D+02 Delta-E= -0.023574771415 DIIS: error= 3.07D-02 at cycle 3. Coeff: 0.215D-01-0.312D+00-0.709D+00 T= 2349. Gap= 0.697 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.30D-03 MaxDP=3.18D-02 Cycle 4 Pass 1 IDiag 1: E=-0.847513681774457D+02 Delta-E= -0.006663491811 DIIS: error= 4.14D-03 at cycle 4. Coeff:-0.676D-02 0.155D+00 0.297D+00-0.145D+01 T= 1479. Gap= 0.687 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.03D-03 MaxDP=9.76D-03 Cycle 5 Pass 1 IDiag 1: E=-0.847518649881562D+02 Delta-E= -0.000496810711 DIIS: error= 7.19D-04 at cycle 5. Coeff: 0.352D-03-0.183D-01-0.203D-01 0.233D+00-0.120D+01 RMSDP=1.64D-04 MaxDP=1.43D-03 Cycle 6 Pass 1 IDiag 1: E=-0.847518746448776D+02 Delta-E= -0.000009656721 DIIS: error= 1.01D-04 at cycle 6. Coeff: 0.159D-03-0.226D-02-0.375D-02 0.705D-02 0.168D+00-0.117D+01 RMSDP=3.28D-05 MaxDP=2.58D-04 Cycle 7 Pass 1 IDiag 1: E=-0.847518751160424D+02 Delta-E= -0.000000471165 DIIS: error= 3.98D-05 at cycle 7. Coeff:-0.102D-03 0.216D-02 0.310D-02-0.186D-01 0.323D-02 0.520D+00 Coeff:-0.151D+01 RMSDP=1.41D-05 MaxDP=1.22D-04 Cycle 8 Pass 1 IDiag 1: E=-0.847518751722699D+02 Delta-E= -0.000000056228 DIIS: error= 3.71D-06 at cycle 8. Coeff: 0.104D-04-0.221D-03-0.335D-03 0.198D-02 0.703D-04-0.730D-01 Coeff: 0.291D+00-0.122D+01 RMSDP=1.70D-06 MaxDP=1.33D-05 Cycle 9 Pass 1 IDiag 1: E=-0.847518751729957D+02 Delta-E= -0.000000000726 DIIS: error= 6.68D-07 at cycle 9. Coeff:-0.129D-05 0.206D-04 0.521D-04-0.246D-03 0.354D-03 0.771D-02 Coeff:-0.452D-01 0.346D+00-0.131D+01 RMSDP=2.35D-07 MaxDP=1.65D-06 Cycle 10 Pass 1 IDiag 1: E=-0.847518751730106D+02 Delta-E= -0.000000000015 DIIS: error= 5.88D-08 at cycle 10. Coeff: 0.999D-07-0.478D-06-0.556D-05 0.147D-04-0.483D-04-0.490D-03 Coeff: 0.507D-02-0.556D-01 0.280D+00-0.123D+01 RMSDP=1.56D-08 MaxDP=1.12D-07 Cycle 11 Pass 1 IDiag 1: E=-0.847518751730107D+02 Delta-E= 0.000000000000 DIIS: error= 9.22D-09 at cycle 11. Coeff:-0.230D-07 0.907D-07 0.140D-05-0.323D-05 0.102D-04 0.102D-03 Coeff:-0.105D-02 0.115D-01-0.603D-01 0.307D+00-0.126D+01 RMSDP=1.29D-09 MaxDP=1.12D-08 SCF Done: E(RHF) = -76.0099746166 A.U. after 11 cycles Convg = 0.1289D-08 -V/T = 2.0052 S**2 = 0.0000 KE= 7.561623006969D+01 PE=-1.979587699393D+02 EE= 3.759066469665D+01 Leave Link 502 at Sun Jan 30 00:55:30 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/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) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55753 -1.30530 -0.70200 -0.52939 -0.48638 Alpha virt. eigenvalues -- 0.19907 0.29514 0.98037 1.04894 1.14734 Alpha virt. eigenvalues -- 1.17485 1.31108 1.36020 1.77106 1.92266 Alpha virt. eigenvalues -- 1.97770 2.39765 2.49316 2.80589 2.82064 Alpha virt. eigenvalues -- 3.02178 3.18711 3.68570 3.80021 4.18395 Condensed to atoms (all electrons): 1 2 3 1 O 8.135258 0.293394 0.293394 2 H 0.293394 0.363288 -0.017704 3 H 0.293394 -0.017704 0.363288 Total atomic charges: 1 1 O -0.722045 2 H 0.361023 3 H 0.361023 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): = 19.4127 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.92103247 Tot= 1.92103247 Quadrupole moment (Debye-Ang): XX= -7.27173044 YY= -3.24822680 ZZ= -6.39857209 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.01633775 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.27446695 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.52314722 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.25862805 YYYY= -5.10383543 ZZZZ= -6.08700046 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.24675671 XXZZ= -1.92047353 YYZZ= -1.73471975 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 8.741900556393D+00 E-N=-1.979587698822D+02 KE= 7.561623006969D+01 Symmetry A1 KE= 6.774035206719D+01 Symmetry A2 KE= 2.992418678447D-19 Symmetry B1 KE= 4.530656677654D+00 Symmetry B2 KE= 3.345221324839D+00 Leave Link 601 at Sun Jan 30 00:55:30 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Jan 30 00:55:31 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) 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 Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l716.exe) Dipole =-6.71173408D-17 6.94567017D-19-7.55786399D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.023918565 2 1 -0.067246353 0.000000000 0.011959283 3 1 0.067246353 0.000000000 0.011959283 ------------------------------------------------------------------- Cartesian Forces: Max 0.067246353 RMS 0.033170085 Leave Link 716 at Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064262643 RMS 0.058265335 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 0.47088 R2 0.00000 0.47088 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.47088 0.47088 RFO step: Lambda=-2.68935685D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17375197 RMS(Int)= 0.01581737 Iteration 2 RMS(Cart)= 0.01747809 RMS(Int)= 0.00012217 Iteration 3 RMS(Cart)= 0.00008043 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89623 -0.06426 0.00000 -0.12910 -0.12910 1.76713 R2 1.89623 -0.06426 0.00000 -0.12910 -0.12910 1.76713 A1 2.09836 -0.04388 0.00000 -0.23477 -0.23477 1.86359 Item Value Threshold Converged? Maximum Force 0.064263 0.000450 NO RMS Force 0.058265 0.000300 NO Maximum Displacement 0.225599 0.001800 NO RMS Displacement 0.191239 0.001200 NO Predicted change in Energy=-1.225741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.138470 2 1 0 0.750618 0.000000 -0.419235 3 1 0 -0.750618 0.000000 -0.419235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.935127 0.000000 3 H 0.935127 1.501236 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 0.111541 2 1 0 0.000000 0.750618 -0.446164 3 1 0 0.000000 -0.750618 -0.446164 --------------------------------------------------------------------- Rotational constants (GHZ): 907.6907272 445.0042254 298.6084987 Isotopes: O-16,H-1,H-1 Leave Link 202 at Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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=1.137. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 25 basis functions 42 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.4067032060 Hartrees. Leave Link 301 at Sun Jan 30 00:55:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-04 NBFU= 12 2 4 7 Leave Link 302 at Sun Jan 30 00:55:33 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 30 00:55:33 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/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) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Leave Link 401 at Sun Jan 30 00:55:34 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 487937. IEnd= 4948 IEndB= 4948 NGot= 30000000 MDV= 29945314 LenX= 29945314 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=-0.854262052688036D+02 DIIS: error= 1.29D-02 at cycle 1. T= 988. Gap= 0.725 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.08D-03 MaxDP=1.58D-02 Cycle 2 Pass 1 IDiag 1: E=-0.854299365080993D+02 Delta-E= -0.003731239296 DIIS: error= 4.17D-03 at cycle 2. Coeff:-0.257D-01-0.974D+00 T= 835. Gap= 0.712 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.56D-04 MaxDP=6.00D-03 Cycle 3 Pass 1 IDiag 1: E=-0.854301274096189D+02 Delta-E= -0.000190901520 DIIS: error= 1.94D-03 at cycle 3. Coeff: 0.482D-01-0.272D+00-0.777D+00 T= 562. Gap= 0.716 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.88D-04 MaxDP=1.83D-03 Cycle 4 Pass 1 IDiag 1: E=-0.854301683976197D+02 Delta-E= -0.000040988001 DIIS: error= 2.65D-04 at cycle 4. Coeff:-0.362D-03 0.404D-01 0.152D-01-0.106D+01 RMSDP=3.90D-05 MaxDP=3.65D-04 Cycle 5 Pass 1 IDiag 1: E=-0.854301694624956D+02 Delta-E= -0.000001064876 DIIS: error= 5.41D-05 at cycle 5. Coeff:-0.183D-02 0.339D-02 0.238D-01 0.206D+00-0.123D+01 RMSDP=1.53D-05 MaxDP=1.07D-04 Cycle 6 Pass 1 IDiag 1: E=-0.854301695525959D+02 Delta-E= -0.000000090100 DIIS: error= 1.27D-05 at cycle 6. Coeff: 0.793D-03-0.239D-02-0.125D-01-0.557D-01 0.550D+00-0.148D+01 RMSDP=4.31D-06 MaxDP=2.93D-05 Cycle 7 Pass 1 IDiag 1: E=-0.854301695580324D+02 Delta-E= -0.000000005436 DIIS: error= 1.63D-06 at cycle 7. Coeff:-0.184D-03 0.584D-03 0.304D-02 0.118D-01-0.133D+00 0.427D+00 Coeff:-0.131D+01 RMSDP=4.37D-07 MaxDP=3.89D-06 Cycle 8 Pass 1 IDiag 1: E=-0.854301695580966D+02 Delta-E= -0.000000000064 DIIS: error= 3.31D-07 at cycle 8. Coeff: 0.509D-04-0.158D-03-0.885D-03-0.331D-02 0.384D-01-0.129D+00 Coeff: 0.492D+00-0.140D+01 RMSDP=6.85D-08 MaxDP=6.06D-07 Cycle 9 Pass 1 IDiag 1: E=-0.854301695580985D+02 Delta-E= -0.000000000002 DIIS: error= 2.69D-08 at cycle 9. Coeff:-0.704D-05 0.212D-04 0.131D-03 0.454D-03-0.542D-02 0.187D-01 Coeff:-0.786D-01 0.325D+00-0.126D+01 RMSDP=8.61D-09 MaxDP=5.90D-08 SCF Done: E(RHF) = -76.0234663521 A.U. after 9 cycles Convg = 0.8607D-08 -V/T = 2.0017 S**2 = 0.0000 KE= 7.589619090000D+01 PE=-1.993741083534D+02 EE= 3.804774789525D+01 Leave Link 502 at Sun Jan 30 00:55:34 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) 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 Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.012487265 2 1 0.006899237 0.000000000 -0.006243633 3 1 -0.006899237 0.000000000 -0.006243633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487265 RMS 0.006047007 Leave Link 716 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009261628 RMS 0.007617268 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= 1.10D+00 RLast= 2.97D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.50710 R2 0.03622 0.50710 A1 0.01440 0.01440 0.16431 Eigenvalues --- 0.16321 0.47088 0.54442 RFO step: Lambda=-2.39970155D-04. Quartic linear search produced a step of -0.05758. Iteration 1 RMS(Cart)= 0.01117036 RMS(Int)= 0.00011467 Iteration 2 RMS(Cart)= 0.00012731 RMS(Int)= 0.00000001 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 1.76713 0.00926 0.00743 0.00914 0.01657 1.78371 R2 1.76713 0.00926 0.00743 0.00914 0.01657 1.78371 A1 1.86359 -0.00159 0.01352 -0.03175 -0.01823 1.84535 Item Value Threshold Converged? Maximum Force 0.009262 0.000450 NO RMS Force 0.007617 0.000300 NO Maximum Displacement 0.015261 0.001800 NO RMS Displacement 0.011173 0.001200 NO Predicted change in Energy=-1.678410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119617 2 1 0 0.752494 0.000000 -0.450202 3 1 0 -0.752494 0.000000 -0.450202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943897 0.000000 3 H 0.943897 1.504989 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 0.113964 2 1 0 0.000000 0.752494 -0.455855 3 1 0 0.000000 -0.752494 -0.455855 --------------------------------------------------------------------- Rotational constants (GHZ): 869.5073478 442.7876742 293.3845894 Isotopes: O-16,H-1,H-1 Leave Link 202 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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=1.137. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 25 basis functions 42 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3216983375 Hartrees. Leave Link 301 at Sun Jan 30 00:55:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-04 NBFU= 12 2 4 7 Leave Link 302 at Sun Jan 30 00:55:36 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 30 00:55:36 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/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) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Leave Link 401 at Sun Jan 30 00:55:36 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 487937. IEnd= 4948 IEndB= 4948 NGot= 30000000 MDV= 29945314 LenX= 29945314 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=-0.853452389710604D+02 DIIS: error= 1.78D-03 at cycle 1. RMSDP=3.15D-04 MaxDP=2.55D-03 Cycle 2 Pass 1 IDiag 1: E=-0.853453029415064D+02 Delta-E= -0.000063970446 DIIS: error= 7.00D-04 at cycle 2. Coeff:-0.536D-01-0.946D+00 RMSDP=9.27D-05 MaxDP=9.77D-04 Cycle 3 Pass 1 IDiag 1: E=-0.853453091996680D+02 Delta-E= -0.000006258162 DIIS: error= 3.05D-04 at cycle 3. Coeff: 0.866D-01-0.212D+00-0.874D+00 RMSDP=4.31D-05 MaxDP=3.47D-04 Cycle 4 Pass 1 IDiag 1: E=-0.853453105310090D+02 Delta-E= -0.000001331341 DIIS: error= 6.14D-05 at cycle 4. Coeff:-0.165D-01 0.977D-01 0.157D+00-0.124D+01 RMSDP=1.56D-05 MaxDP=1.04D-04 Cycle 5 Pass 1 IDiag 1: E=-0.853453106309376D+02 Delta-E= -0.000000099929 DIIS: error= 1.17D-05 at cycle 5. Coeff:-0.169D-02-0.250D-02 0.143D-01 0.210D+00-0.122D+01 RMSDP=4.24D-06 MaxDP=2.81D-05 Cycle 6 Pass 1 IDiag 1: E=-0.853453106362221D+02 Delta-E= -0.000000005285 DIIS: error= 2.95D-06 at cycle 6. Coeff: 0.122D-02-0.360D-02-0.118D-01-0.378D-02 0.344D+00-0.133D+01 RMSDP=8.24D-07 MaxDP=6.97D-06 Cycle 7 Pass 1 IDiag 1: E=-0.853453106364205D+02 Delta-E= -0.000000000198 DIIS: error= 3.96D-07 at cycle 7. Coeff:-0.395D-03 0.131D-02 0.418D-02-0.460D-02-0.944D-01 0.473D+00 Coeff:-0.138D+01 RMSDP=8.72D-08 MaxDP=8.68D-07 Cycle 8 Pass 1 IDiag 1: E=-0.853453106364247D+02 Delta-E= -0.000000000004 DIIS: error= 4.33D-08 at cycle 8. Coeff: 0.782D-04-0.255D-03-0.873D-03 0.109D-02 0.189D-01-0.100D+00 Coeff: 0.374D+00-0.129D+01 RMSDP=1.11D-08 MaxDP=9.29D-08 Cycle 9 Pass 1 IDiag 1: E=-0.853453106364248D+02 Delta-E= 0.000000000000 DIIS: error= 5.26D-09 at cycle 9. Coeff:-0.140D-04 0.468D-04 0.157D-03-0.213D-03-0.332D-02 0.183D-01 Coeff:-0.738D-01 0.333D+00-0.127D+01 RMSDP=1.94D-09 MaxDP=1.14D-08 SCF Done: E(RHF) = -76.0236122990 A.U. after 9 cycles Convg = 0.1945D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 7.586156023022D+01 PE=-1.991861272362D+02 EE= 3.797925636953D+01 Leave Link 502 at Sun Jan 30 00:55:36 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Jan 30 00:55:37 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 30 00:55:37 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) 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 Sun Jan 30 00:55:38 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.001626873 2 1 -0.000475431 0.000000000 0.000813437 3 1 0.000475431 0.000000000 0.000813437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626873 RMS 0.000700963 Leave Link 716 at Sun Jan 30 00:55:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000870085 RMS 0.000802044 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= 8.70D-01 RLast= 2.97D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.55185 R2 0.08097 0.55185 A1 0.01953 0.01953 0.15781 Eigenvalues --- 0.15621 0.47088 0.63442 RFO step: Lambda=-1.21436708D-06. Quartic linear search produced a step of -0.11048. Iteration 1 RMS(Cart)= 0.00222622 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000468 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 1.78371 -0.00087 -0.00183 0.00028 -0.00155 1.78216 R2 1.78371 -0.00087 -0.00183 0.00028 -0.00155 1.78216 A1 1.84535 0.00064 0.00201 0.00258 0.00460 1.84995 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.002802 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-2.904862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 30 00:55:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.112481 2 1 0 0.753149 0.000000 -0.455114 3 1 0 -0.753149 0.000000 -0.455114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943079 0.000000 3 H 0.943079 1.506298 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 0.113519 2 1 0 0.000000 0.753149 -0.454076 3 1 0 0.000000 -0.753149 -0.454076 --------------------------------------------------------------------- Rotational constants (GHZ): 876.3362413 442.0180683 293.8181714 Isotopes: O-16,H-1,H-1 Leave Link 202 at Sun Jan 30 00:55:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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=1.137. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 25 basis functions 42 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3291767770 Hartrees. Leave Link 301 at Sun Jan 30 00:55:38 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-04 NBFU= 12 2 4 7 Leave Link 302 at Sun Jan 30 00:55:39 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 30 00:55:39 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/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) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Leave Link 401 at Sun Jan 30 00:55:39 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 487937. IEnd= 4948 IEndB= 4948 NGot= 30000000 MDV= 29945314 LenX= 29945314 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=-0.853527903892542D+02 DIIS: error= 2.11D-04 at cycle 1. RMSDP=4.65D-05 MaxDP=3.72D-04 Cycle 2 Pass 1 IDiag 1: E=-0.853527916461144D+02 Delta-E= -0.000001256860 DIIS: error= 7.69D-05 at cycle 2. Coeff: 0.505D-01-0.105D+01 RMSDP=1.32D-05 MaxDP=1.19D-04 Cycle 3 Pass 1 IDiag 1: E=-0.853527917533724D+02 Delta-E= -0.000000107258 DIIS: error= 3.93D-05 at cycle 3. Coeff: 0.900D-01-0.285D+00-0.805D+00 RMSDP=5.17D-06 MaxDP=4.37D-05 Cycle 4 Pass 1 IDiag 1: E=-0.853527917743608D+02 Delta-E= -0.000000020988 DIIS: error= 7.81D-06 at cycle 4. Coeff:-0.284D-01 0.144D+00 0.192D+00-0.131D+01 RMSDP=2.08D-06 MaxDP=1.36D-05 Cycle 5 Pass 1 IDiag 1: E=-0.853527917760253D+02 Delta-E= -0.000000001665 DIIS: error= 1.34D-06 at cycle 5. Coeff: 0.440D-02-0.259D-01-0.287D-01 0.353D+00-0.130D+01 RMSDP=4.80D-07 MaxDP=3.25D-06 Cycle 6 Pass 1 IDiag 1: E=-0.853527917760891D+02 Delta-E= -0.000000000064 DIIS: error= 3.12D-07 at cycle 6. Coeff: 0.859D-03-0.390D-02-0.602D-02 0.182D-01 0.171D+00-0.118D+01 RMSDP=7.72D-08 MaxDP=6.82D-07 Cycle 7 Pass 1 IDiag 1: E=-0.853527917760911D+02 Delta-E= -0.000000000002 DIIS: error= 5.21D-08 at cycle 7. Coeff:-0.461D-03 0.231D-02 0.349D-02-0.199D-01-0.179D-01 0.428D+00 Coeff:-0.140D+01 RMSDP=1.16D-08 MaxDP=1.17D-07 Cycle 8 Pass 1 IDiag 1: E=-0.853527917760911D+02 Delta-E= 0.000000000000 DIIS: error= 5.15D-09 at cycle 8. Coeff: 0.857D-04-0.430D-03-0.690D-03 0.397D-02 0.197D-02-0.783D-01 Coeff: 0.319D+00-0.125D+01 RMSDP=1.28D-09 MaxDP=1.02D-08 SCF Done: E(RHF) = -76.0236149991 A.U. after 8 cycles Convg = 0.1278D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 7.586445283316D+01 PE=-1.992031578190D+02 EE= 3.798591320975D+01 Leave Link 502 at Sun Jan 30 00:55:39 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Jan 30 00:55:40 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 30 00:55:40 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) 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 Sun Jan 30 00:55:41 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000026023 2 1 -0.000060013 0.000000000 -0.000013012 3 1 0.000060013 0.000000000 -0.000013012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060013 RMS 0.000030219 Leave Link 716 at Sun Jan 30 00:55:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082889 RMS 0.000057982 Search for a local minimum. Step number 4 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 4 Trust test= 9.30D-01 RLast= 5.09D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.53615 R2 0.06527 0.53615 A1 0.02177 0.02177 0.17285 Eigenvalues --- 0.17065 0.47088 0.60362 RFO step: Lambda=-3.15067044D-08. Quartic linear search produced a step of -0.04348. Iteration 1 RMS(Cart)= 0.00027646 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78216 -0.00004 0.00007 -0.00012 -0.00005 1.78211 R2 1.78216 -0.00004 0.00007 -0.00012 -0.00005 1.78211 A1 1.84995 -0.00008 -0.00020 -0.00027 -0.00047 1.84949 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-2.134264D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9431 -DE/DX = 0. ! ! R2 R(1,3) 0.9431 -DE/DX = 0. ! ! A1 A(2,1,3) 105.9946 -DE/DX = -0.0001 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 30 00:55:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.753149 0.000000 -0.454076 3 1 0 -0.753149 0.000000 -0.454076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943079 0.000000 3 H 0.943079 1.506298 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 0.113519 2 1 0 0.000000 0.753149 -0.454076 3 1 0 0.000000 -0.753149 -0.454076 --------------------------------------------------------------------- Rotational constants (GHZ): 876.3362413 442.0180683 293.8181714 Isotopes: O-16,H-1,H-1 Leave Link 202 at Sun Jan 30 00:55:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55726 -1.34643 -0.71393 -0.56823 -0.49759 Alpha virt. eigenvalues -- 0.21533 0.30843 1.01700 1.09292 1.13456 Alpha virt. eigenvalues -- 1.16899 1.29553 1.41159 1.80248 1.82971 Alpha virt. eigenvalues -- 1.93156 2.58243 2.58878 2.84170 2.99732 Alpha virt. eigenvalues -- 3.00651 3.40652 3.74570 3.94508 4.12859 Condensed to atoms (all electrons): 1 2 3 1 O 8.043056 0.313846 0.313846 2 H 0.313846 0.375651 -0.024871 3 H 0.313846 -0.024871 0.375651 Total atomic charges: 1 1 O -0.670748 2 H 0.335374 3 H 0.335374 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): = 18.6785 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.14717807 Tot= 2.14717807 Quadrupole moment (Debye-Ang): XX= -7.13415405 YY= -4.08280002 ZZ= -5.98140501 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.35800657 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.35546843 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.34327085 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.09241274 YYYY= -5.39482528 ZZZZ= -5.95898220 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.02703495 XXZZ= -1.89112287 YYZZ= -1.56800013 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 9.329176777020D+00 E-N=-1.992031577967D+02 KE= 7.586445283316D+01 Symmetry A1 KE= 6.778144228886D+01 Symmetry A2 KE= 3.118400613075D-36 Symmetry B1 KE= 4.540784589057D+00 Symmetry B2 KE= 3.542225955240D+00 Leave Link 601 at Sun Jan 30 00:55:41 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-HONEYBEE\FOpt\RHF\6-31G(d,p)\H2O1\YAGI\30-Jan-2005\0\\#P RHF/ 6-31G(D,P) SCFCYC=50 OPT\\H2O RHF/6-31G(d,p) (Geometry optimization)\\ 0,1\O,0.,0.,0.1135189508\H,0.7531492473,0.,-0.4540758033\H,-0.75314924 73,0.,-0.4540758033\\Version=x86-Linux-G98RevA.7\State=1-A1\HF=-76.023 615\RMSD=1.278e-09\RMSF=3.022e-05\Dipole=0.,0.,-0.8447582\PG=C02V [C2( O1),SGV(H2)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98. 6.597u 6.673s 0:14.36 92.3% 0+0k 0+0io 16809pf+0w Files used were: ¹ç·× 0