Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20922. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:43 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 0.6 a 106. Leave Link 101 at Mon Aug 1 14:42:43 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.600000( 1) 3 3 H 1 0.600000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 0.600000 3 1 0 0.576757 0.000000 -0.165382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.600000 0.000000 3 H 0.600000 0.958363 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.072218 2 1 0 0.000000 0.479181 -0.288871 3 1 0 0.000000 -0.479181 -0.288871 --------------------------------------------------------------------- Rotational constants (GHZ): 2165.3044475 1091.9490662 725.8882858 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:43 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 14.6635613925 Hartrees. Leave Link 301 at Mon Aug 1 14:42:43 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 Mon Aug 1 14:42:44 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:45 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 Mon Aug 1 14:42:45 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.896220499016661D+02 DIIS: error= 2.14D-01 at cycle 1. T= 2674. Gap= 0.825 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=4.7D-12 RMSDP=3.16D-02 MaxDP=2.41D-01 Cycle 2 Pass 1 IDiag 1: E=-0.899970765504522D+02 Delta-E= -0.375026648786 DIIS: error= 3.00D-02 at cycle 2. Coeff: 0.809D-01-0.108D+01 T= 2471. Gap= 0.813 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=5.5D-13 RMSDP=5.28D-03 MaxDP=4.09D-02 Cycle 3 Pass 1 IDiag 1: E=-0.900164366050052D+02 Delta-E= -0.019360054553 DIIS: error= 8.79D-03 at cycle 3. Coeff:-0.359D-03 0.201D+00-0.120D+01 T= 2115. Gap= 0.803 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=1.80D-03 MaxDP=1.31D-02 Cycle 4 Pass 1 IDiag 1: E=-0.900179147184483D+02 Delta-E= -0.001478113443 DIIS: error= 1.59D-03 at cycle 4. Coeff:-0.343D-02 0.180D-01 0.154D+00-0.117D+01 T= 1016. Gap= 0.800 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=4.73D-04 MaxDP=3.64D-03 Cycle 5 Pass 1 IDiag 1: E=-0.900179696435865D+02 Delta-E= -0.000054925138 DIIS: error= 2.40D-04 at cycle 5. Coeff: 0.335D-03-0.400D-02-0.124D-02 0.137D+00-0.113D+01 RMSDP=5.80D-05 MaxDP=5.02D-04 SCF Done: E(RHF) = -75.3544082511 A.U. after 5 cycles Convg = 0.5796D-04 -V/T = 1.9586 S**2 = 0.0000 KE= 7.860952629377D+01 PE=-2.101364123326D+02 EE= 4.150891639528D+01 Leave Link 502 at Mon Aug 1 14:42:46 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.51085 -1.61474 -0.95235 -0.63242 -0.54434 Alpha virt. eigenvalues -- 0.25583 0.35467 1.04441 1.10309 1.13998 Alpha virt. eigenvalues -- 1.46578 1.59177 1.61534 1.92132 1.94025 Alpha virt. eigenvalues -- 2.00213 3.12793 3.24181 3.42280 3.45251 Alpha virt. eigenvalues -- 3.52716 3.89529 4.17102 5.86568 7.24298 Condensed to atoms (all electrons): 1 2 3 1 O 7.390432 0.442485 0.442485 2 H 0.442485 0.471522 -0.051707 3 H 0.442485 -0.051707 0.471522 Total atomic charges: 1 1 O -0.275401 2 H 0.137701 3 H 0.137701 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): = 14.5673 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.75000141 Tot= 1.75000141 Quadrupole moment (Debye-Ang): XX= -6.26824121 YY= -4.55105464 ZZ= -5.56652453 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.37853204 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.45213188 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.59527493 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.16875833 YYYY= -3.50020112 ZZZZ= -4.07649246 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.32332044 XXZZ= -1.38568204 YYZZ= -1.21021302 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 1.466356139246D+01 E-N=-2.101380482495D+02 KE= 7.860952629377D+01 Symmetry A1 KE= 6.909935961477D+01 Symmetry A2 KE= 1.649698741605D-34 Symmetry B1 KE= 4.673479777898D+00 Symmetry B2 KE= 4.836686901096D+00 Leave Link 601 at Mon Aug 1 14:42:46 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,0.6\H,1,0.6,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.3544083\RMSD=5.796e-05\D ipole=0.5498591,0.,0.4143485\PG=C02V [C2(O1),SGV(H2)]\\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20923. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:46 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 0.7 a 106. Leave Link 101 at Mon Aug 1 14:42:46 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.700000( 1) 3 3 H 1 0.700000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 0.700000 3 1 0 0.672883 0.000000 -0.192946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.700000 0.000000 3 H 0.700000 1.118090 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.084254 2 1 0 0.000000 0.559045 -0.337016 3 1 0 0.000000 -0.559045 -0.337016 --------------------------------------------------------------------- Rotational constants (GHZ): 1590.8359206 802.2482935 533.3056794 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:46 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 12.5687669078 Hartrees. Leave Link 301 at Mon Aug 1 14:42:46 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 Mon Aug 1 14:42:47 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:48 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 Mon Aug 1 14:42:48 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.880068100253232D+02 DIIS: error= 2.64D-01 at cycle 1. T= 2802. Gap= 0.763 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.5D-13 RMSDP=2.62D-02 MaxDP=1.65D-01 Cycle 2 Pass 1 IDiag 1: E=-0.883242480336100D+02 Delta-E= -0.317438008287 DIIS: error= 3.77D-02 at cycle 2. Coeff: 0.456D-01-0.105D+01 T= 2600. Gap= 0.815 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.4D-12 RMSDP=4.72D-03 MaxDP=4.89D-02 Cycle 3 Pass 1 IDiag 1: E=-0.883414237201970D+02 Delta-E= -0.017175686587 DIIS: error= 1.51D-02 at cycle 3. Coeff: 0.204D-01-0.843D-01-0.936D+00 T= 2252. Gap= 0.776 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=1.64D-03 MaxDP=2.12D-02 Cycle 4 Pass 1 IDiag 1: E=-0.883433270415503D+02 Delta-E= -0.001903321353 DIIS: error= 4.84D-03 at cycle 4. Coeff:-0.482D-02 0.114D+00-0.449D-01-0.106D+01 T= 1230. Gap= 0.778 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=7.80D-04 MaxDP=6.15D-03 Cycle 5 Pass 1 IDiag 1: E=-0.883436003497654D+02 Delta-E= -0.000273308215 DIIS: error= 6.65D-04 at cycle 5. Coeff:-0.737D-03-0.135D-02 0.416D-01 0.404D-01-0.108D+01 RMSDP=1.49D-04 MaxDP=1.18D-03 Cycle 6 Pass 1 IDiag 1: E=-0.883436061651921D+02 Delta-E= -0.000005815427 DIIS: error= 9.31D-05 at cycle 6. Coeff: 0.204D-03-0.226D-02-0.335D-02 0.144D-01 0.147D+00-0.116D+01 RMSDP=2.21D-05 MaxDP=1.73D-04 SCF Done: E(RHF) = -75.7748392574 A.U. after 6 cycles Convg = 0.2206D-04 -V/T = 1.9784 S**2 = 0.0000 KE= 7.744488331876D+01 PE=-2.060370615512D+02 EE= 4.024857206723D+01 Leave Link 502 at Mon Aug 1 14:42:48 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.51571 -1.51937 -0.87342 -0.61276 -0.52629 Alpha virt. eigenvalues -- 0.24993 0.34937 1.08587 1.12259 1.13560 Alpha virt. eigenvalues -- 1.43329 1.44402 1.46190 1.87807 1.89006 Alpha virt. eigenvalues -- 1.97781 2.93551 3.00287 3.28744 3.31131 Alpha virt. eigenvalues -- 3.32698 3.80030 4.11269 4.99820 5.52291 Condensed to atoms (all electrons): 1 2 3 1 O 7.613340 0.413980 0.413980 2 H 0.413980 0.401033 -0.035662 3 H 0.413980 -0.035662 0.401033 Total atomic charges: 1 1 O -0.441299 2 H 0.220649 3 H 0.220649 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): = 15.7071 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.87652267 Tot= 1.87652267 Quadrupole moment (Debye-Ang): XX= -6.53743937 YY= -4.48294780 ZZ= -5.74013710 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.40729743 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.44577047 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.75356639 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.44236446 YYYY= -3.98269092 ZZZZ= -4.57702482 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.48872003 XXZZ= -1.52099131 YYZZ= -1.32545344 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 1.256876690783D+01 E-N=-2.060369427994D+02 KE= 7.744488331876D+01 Symmetry A1 KE= 6.850630235026D+01 Symmetry A2 KE= 3.170715369659D-35 Symmetry B1 KE= 4.583523322193D+00 Symmetry B2 KE= 4.355057646303D+00 Leave Link 601 at Mon Aug 1 14:42:49 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,0.7\H,1,0.7,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.7748393\RMSD=2.206e-05\D ipole=0.5896127,0.,0.444305\PG=C02V [C2(O1),SGV(H2)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20925. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 0.8 a 106. Leave Link 101 at Mon Aug 1 14:42:49 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.800000( 1) 3 3 H 1 0.800000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 0.800000 3 1 0 0.769009 0.000000 -0.220510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.800000 0.000000 3 H 0.800000 1.277817 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.096290 2 1 0 0.000000 0.638908 -0.385162 3 1 0 0.000000 -0.638908 -0.385162 --------------------------------------------------------------------- Rotational constants (GHZ): 1217.9837517 614.2213497 408.3121608 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:49 2005, MaxMem= 30000000 cpu: 0.1 (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 10.9976710443 Hartrees. Leave Link 301 at Mon Aug 1 14:42:49 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 Mon Aug 1 14:42:50 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:50 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 Mon Aug 1 14:42:51 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.866580282609868D+02 DIIS: error= 2.85D-01 at cycle 1. T= 2848. Gap= 0.714 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=2.27D-02 MaxDP=1.80D-01 Cycle 2 Pass 1 IDiag 1: E=-0.869348048224179D+02 Delta-E= -0.276776561431 DIIS: error= 4.26D-02 at cycle 2. Coeff: 0.732D-02-0.101D+01 T= 2648. Gap= 0.808 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=4.81D-03 MaxDP=5.32D-02 Cycle 3 Pass 1 IDiag 1: E=-0.869523433792273D+02 Delta-E= -0.017538556809 DIIS: error= 2.10D-02 at cycle 3. Coeff: 0.251D-01-0.222D+00-0.803D+00 T= 2309. Gap= 0.757 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=1.74D-03 MaxDP=2.52D-02 Cycle 4 Pass 1 IDiag 1: E=-0.869553634620078D+02 Delta-E= -0.003020082780 DIIS: error= 4.88D-03 at cycle 4. Coeff:-0.553D-02 0.132D+00 0.128D+00-0.125D+01 T= 1332. Gap= 0.753 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=9.60D-04 MaxDP=6.94D-03 Cycle 5 Pass 1 IDiag 1: E=-0.869557624934874D+02 Delta-E= -0.000399031480 DIIS: error= 6.50D-04 at cycle 5. Coeff:-0.487D-03-0.426D-02 0.199D-01 0.954D-01-0.111D+01 RMSDP=1.48D-04 MaxDP=1.23D-03 Cycle 6 Pass 1 IDiag 1: E=-0.869557688656817D+02 Delta-E= -0.000006372194 DIIS: error= 9.31D-05 at cycle 6. Coeff: 0.199D-03-0.278D-02-0.387D-02 0.170D-01 0.131D+00-0.114D+01 RMSDP=2.28D-05 MaxDP=1.62D-04 SCF Done: E(RHF) = -75.9580978213 A.U. after 6 cycles Convg = 0.2284D-04 -V/T = 1.9912 S**2 = 0.0000 KE= 7.662884841540D+01 PE=-2.027862800342D+02 EE= 3.920166275307D+01 Leave Link 502 at Mon Aug 1 14:42:51 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.53150 -1.43755 -0.80193 -0.59412 -0.51205 Alpha virt. eigenvalues -- 0.23963 0.33730 1.08911 1.10681 1.15663 Alpha virt. eigenvalues -- 1.28006 1.34328 1.43976 1.83916 1.85322 Alpha virt. eigenvalues -- 1.95370 2.78396 2.80002 3.12335 3.17960 Alpha virt. eigenvalues -- 3.18242 3.66413 4.03115 4.39962 4.58260 Condensed to atoms (all electrons): 1 2 3 1 O 7.820795 0.372780 0.372780 2 H 0.372780 0.374669 -0.030627 3 H 0.372780 -0.030627 0.374669 Total atomic charges: 1 1 O -0.566355 2 H 0.283178 3 H 0.283178 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): = 16.8878 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.99956445 Tot= 1.99956445 Quadrupole moment (Debye-Ang): XX= -6.79365400 YY= -4.34995372 ZZ= -5.86838326 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.40918095 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.42149329 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.96215689 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.71210119 YYYY= -4.51333131 ZZZZ= -5.11286734 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.68319488 XXZZ= -1.66522217 YYZZ= -1.43164043 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 1.099767104435D+01 E-N=-2.027860123453D+02 KE= 7.662884841540D+01 Symmetry A1 KE= 6.811754601896D+01 Symmetry A2 KE= 2.888858326811D-35 Symmetry B1 KE= 4.542163593584D+00 Symmetry B2 KE= 3.969138802858D+00 Leave Link 601 at Mon Aug 1 14:42:52 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,0.8\H,1,0.8,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.9580978\RMSD=2.284e-05\D ipole=0.628273,0.,0.4734377\PG=C02V [C2(O1),SGV(H2)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20926. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:52 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 1. a 106. Leave Link 101 at Mon Aug 1 14:42:52 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 1.000000( 1) 3 3 H 1 1.000000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 1.000000 3 1 0 0.961262 0.000000 -0.275637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.597271 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.120363 2 1 0 0.000000 0.798636 -0.481452 3 1 0 0.000000 -0.798636 -0.481452 --------------------------------------------------------------------- Rotational constants (GHZ): 779.5096011 393.1016638 261.3197829 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:52 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 8.7981368355 Hartrees. Leave Link 301 at Mon Aug 1 14:42:52 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 Mon Aug 1 14:42:53 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:53 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 Mon Aug 1 14:42:54 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.845628835374577D+02 DIIS: error= 2.74D-01 at cycle 1. T= 2822. Gap= 0.642 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=2.00D-02 MaxDP=1.98D-01 Cycle 2 Pass 1 IDiag 1: E=-0.847873896019143D+02 Delta-E= -0.224506064457 DIIS: error= 4.66D-02 at cycle 2. Coeff:-0.445D-01-0.956D+00 T= 2628. Gap= 0.774 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=5.96D-03 MaxDP=5.94D-02 Cycle 3 Pass 1 IDiag 1: E=-0.848086972839787D+02 Delta-E= -0.021307682064 DIIS: error= 3.00D-02 at cycle 3. Coeff: 0.234D-01-0.318D+00-0.706D+00 T= 2311. Gap= 0.709 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=2.23D-03 MaxDP=3.10D-02 Cycle 4 Pass 1 IDiag 1: E=-0.848148730482191D+02 Delta-E= -0.006175764240 DIIS: error= 4.28D-03 at cycle 4. Coeff:-0.706D-02 0.154D+00 0.289D+00-0.144D+01 T= 1432. Gap= 0.698 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=9.81D-04 MaxDP=9.99D-03 Cycle 5 Pass 1 IDiag 1: E=-0.848153345350526D+02 Delta-E= -0.000461486834 DIIS: error= 7.39D-04 at cycle 5. Coeff: 0.224D-03-0.158D-01-0.153D-01 0.216D+00-0.119D+01 RMSDP=1.49D-04 MaxDP=1.48D-03 Cycle 6 Pass 1 IDiag 1: E=-0.848153432306050D+02 Delta-E= -0.000008695552 DIIS: error= 9.97D-05 at cycle 6. Coeff: 0.201D-03-0.309D-02-0.506D-02 0.198D-01 0.104D+00-0.112D+01 RMSDP=2.46D-05 MaxDP=2.22D-04 SCF Done: E(RHF) = -76.0172063951 A.U. after 6 cycles Convg = 0.2458D-04 -V/T = 2.0048 S**2 = 0.0000 KE= 7.565240310067D+01 PE=-1.980418751496D+02 EE= 3.757412881829D+01 Leave Link 502 at Mon Aug 1 14:42:54 2005, MaxMem= 30000000 cpu: 0.1 (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) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56721 -1.31826 -0.68364 -0.55801 -0.49373 Alpha virt. eigenvalues -- 0.20257 0.29327 0.99142 1.04619 1.13164 Alpha virt. eigenvalues -- 1.16957 1.29580 1.40171 1.79662 1.82879 Alpha virt. eigenvalues -- 1.92892 2.51068 2.51905 2.72017 2.92819 Alpha virt. eigenvalues -- 2.93807 3.29423 3.62161 3.86458 4.08918 Condensed to atoms (all electrons): 1 2 3 1 O 8.102018 0.293563 0.293563 2 H 0.293563 0.384012 -0.022147 3 H 0.293563 -0.022147 0.384012 Total atomic charges: 1 1 O -0.689144 2 H 0.344572 3 H 0.344572 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): = 19.4343 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.19113587 Tot= 2.19113587 Quadrupole moment (Debye-Ang): XX= -7.26100506 YY= -3.96037291 ZZ= -6.00795455 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.31747004 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.31910076 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.51897593 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.24173568 YYYY= -5.79801855 ZZZZ= -6.33103634 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.18929336 XXZZ= -1.98906233 YYZZ= -1.61915627 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 8.798136835479D+00 E-N=-1.980413587860D+02 KE= 7.565240310067D+01 Symmetry A1 KE= 6.769266069563D+01 Symmetry A2 KE= 3.001964796073D-19 Symmetry B1 KE= 4.553727772371D+00 Symmetry B2 KE= 3.406014632669D+00 Leave Link 601 at Mon Aug 1 14:42:55 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,1.\H,1,1.,2,106.\\Ve rsion=x86-Linux-G98RevA.7\State=1-A1\HF=-76.0172064\RMSD=2.458e-05\Dip ole=0.6884657,0.,0.5187961\PG=C02V [C2(O1),SGV(H2)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20927. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:55 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 1.2 a 106. Leave Link 101 at Mon Aug 1 14:42:55 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 1.200000( 1) 3 3 H 1 1.200000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 1.200000 3 1 0 1.153514 0.000000 -0.330765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.200000 0.000000 3 H 1.200000 1.916725 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.144436 2 1 0 0.000000 0.958363 -0.577742 3 1 0 0.000000 -0.958363 -0.577742 --------------------------------------------------------------------- Rotational constants (GHZ): 541.3261119 272.9872665 181.4720714 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:55 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 7.3317806962 Hartrees. Leave Link 301 at Mon Aug 1 14:42:55 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 Mon Aug 1 14:42:56 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:56 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 Mon Aug 1 14:42:57 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.830355170579131D+02 DIIS: error= 2.29D-01 at cycle 1. T= 2716. Gap= 0.587 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.0D-13 RMSDP=1.98D-02 MaxDP=1.97D-01 Cycle 2 Pass 1 IDiag 1: E=-0.832329867051897D+02 Delta-E= -0.197469647277 DIIS: error= 4.55D-02 at cycle 2. Coeff:-0.828D-01-0.917D+00 T= 2530. Gap= 0.715 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=7.30D-03 MaxDP=6.71D-02 Cycle 3 Pass 1 IDiag 1: E=-0.832576494233023D+02 Delta-E= -0.024662718113 DIIS: error= 3.73D-02 at cycle 3. Coeff: 0.256D-01-0.364D+00-0.662D+00 T= 2242. Gap= 0.651 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.2D-11 RMSDP=2.85D-03 MaxDP=3.53D-02 Cycle 4 Pass 1 IDiag 1: E=-0.832682850654274D+02 Delta-E= -0.010635642125 DIIS: error= 4.83D-03 at cycle 4. Coeff:-0.716D-02 0.134D+00 0.268D+00-0.140D+01 T= 1480. Gap= 0.639 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=7.79D-04 MaxDP=9.65D-03 Cycle 5 Pass 1 IDiag 1: E=-0.832686460311375D+02 Delta-E= -0.000360965710 DIIS: error= 1.06D-03 at cycle 5. Coeff: 0.103D-02-0.283D-01-0.426D-01 0.399D+00-0.133D+01 T= 1055. Gap= 0.636 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=1.84D-04 MaxDP=2.19D-03 Cycle 6 Pass 1 IDiag 1: E=-0.832686621323189D+02 Delta-E= -0.000016101181 DIIS: error= 1.14D-04 at cycle 6. Coeff: 0.125D-03-0.137D-02-0.165D-02 0.864D-03 0.126D+00-0.112D+01 RMSDP=3.04D-05 MaxDP=2.93D-04 SCF Done: E(RHF) = -75.9368814361 A.U. after 6 cycles Convg = 0.3035D-04 -V/T = 2.0103 S**2 = 0.0000 KE= 7.516087205196D+01 PE=-1.947855913829D+02 EE= 3.635605719858D+01 Leave Link 502 at Mon Aug 1 14:42:57 2005, MaxMem= 30000000 cpu: 0.1 (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) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.60000 -1.24979 -0.59580 -0.52339 -0.48776 Alpha virt. eigenvalues -- 0.14819 0.22787 0.93177 0.94264 1.12531 Alpha virt. eigenvalues -- 1.16212 1.31756 1.37830 1.82239 1.85288 Alpha virt. eigenvalues -- 1.94965 2.23926 2.29079 2.40367 2.70050 Alpha virt. eigenvalues -- 2.70821 2.91894 3.35410 3.70713 3.97874 Condensed to atoms (all electrons): 1 2 3 1 O 8.185977 0.241867 0.241867 2 H 0.241867 0.436583 -0.013306 3 H 0.241867 -0.013306 0.436583 Total atomic charges: 1 1 O -0.669711 2 H 0.334856 3 H 0.334856 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): = 22.3352 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.27171428 Tot= 2.27171428 Quadrupole moment (Debye-Ang): XX= -7.66390769 YY= -3.51232584 ZZ= -6.03426509 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.08829637 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.15116453 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -2.21845352 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.74654058 YYYY= -7.54988576 ZZZZ= -7.83273015 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.89176252 XXZZ= -2.37412250 YYZZ= -1.80056711 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 7.331780696232D+00 E-N=-1.947847227641D+02 KE= 7.516087205196D+01 Symmetry A1 KE= 6.748823425790D+01 Symmetry A2 KE= 5.656579175991D-35 Symmetry B1 KE= 4.633959689875D+00 Symmetry B2 KE= 3.038678104191D+00 Leave Link 601 at Mon Aug 1 14:42:57 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,1.2\H,1,1.2,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.9368814\RMSD=3.035e-05\D ipole=0.7137838,0.,0.5378747\PG=C02V [C2(O1),SGV(H2)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20928. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:42:58 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 1.4 a 106. Leave Link 101 at Mon Aug 1 14:42:58 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 1.400000( 1) 3 3 H 1 1.400000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 1.400000 3 1 0 1.345766 0.000000 -0.385892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.400000 0.000000 3 H 1.400000 2.236179 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.168508 2 1 0 0.000000 1.118090 -0.674033 3 1 0 0.000000 -1.118090 -0.674033 --------------------------------------------------------------------- Rotational constants (GHZ): 397.7089802 200.5620734 133.3264198 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:42:58 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 6.2843834539 Hartrees. Leave Link 301 at Mon Aug 1 14:42:58 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 Mon Aug 1 14:42:59 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:42:59 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) 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 Mon Aug 1 14:43:00 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.818781823944519D+02 DIIS: error= 1.85D-01 at cycle 1. T= 2586. Gap= 0.538 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=5.4D-12 RMSDP=2.03D-02 MaxDP=1.91D-01 Cycle 2 Pass 1 IDiag 1: E=-0.820702464068877D+02 Delta-E= -0.192064012436 DIIS: error= 5.06D-02 at cycle 2. Coeff:-0.125D+00-0.875D+00 T= 2420. Gap= 0.616 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=8.61D-03 MaxDP=7.85D-02 Cycle 3 Pass 1 IDiag 1: E=-0.820970330445319D+02 Delta-E= -0.026786637644 DIIS: error= 4.40D-02 at cycle 3. Coeff: 0.334D-01-0.394D+00-0.639D+00 T= 2175. Gap= 0.581 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=3.57D-03 MaxDP=3.88D-02 Cycle 4 Pass 1 IDiag 1: E=-0.821142082877781D+02 Delta-E= -0.017175243246 DIIS: error= 4.31D-03 at cycle 4. Coeff:-0.585D-02 0.895D-01 0.174D+00-0.126D+01 T= 1553. Gap= 0.582 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=5.30D-04 MaxDP=7.38D-03 Cycle 5 Pass 1 IDiag 1: E=-0.821144099261997D+02 Delta-E= -0.000201638422 DIIS: error= 1.22D-03 at cycle 5. Coeff: 0.140D-02-0.288D-01-0.419D-01 0.514D+00-0.144D+01 T= 1138. Gap= 0.581 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=1.85D-04 MaxDP=2.46D-03 Cycle 6 Pass 1 IDiag 1: E=-0.821144280635646D+02 Delta-E= -0.000018137365 DIIS: error= 1.58D-04 at cycle 6. Coeff:-0.214D-05 0.432D-03 0.213D-02-0.302D-01 0.208D+00-0.118D+01 RMSDP=3.81D-05 MaxDP=3.51D-04 SCF Done: E(RHF) = -75.8300446097 A.U. after 6 cycles Convg = 0.3808D-04 -V/T = 2.0124 S**2 = 0.0000 KE= 7.489997260113D+01 PE=-1.924144729910D+02 EE= 3.540007232633D+01 Leave Link 502 at Mon Aug 1 14:43:00 2005, MaxMem= 30000000 cpu: 0.1 (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) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62880 -1.21608 -0.53165 -0.49078 -0.49067 Alpha virt. eigenvalues -- 0.09045 0.15658 0.89688 0.94103 1.10312 Alpha virt. eigenvalues -- 1.15371 1.33964 1.35952 1.89512 1.90671 Alpha virt. eigenvalues -- 2.00015 2.00313 2.05802 2.32578 2.51014 Alpha virt. eigenvalues -- 2.51131 2.62301 3.18195 3.43686 3.82909 Condensed to atoms (all electrons): 1 2 3 1 O 8.156975 0.211933 0.211933 2 H 0.211933 0.504592 -0.006945 3 H 0.211933 -0.006945 0.504592 Total atomic charges: 1 1 O -0.580841 2 H 0.290421 3 H 0.290421 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): = 25.6640 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.25874778 Tot= 2.25874778 Quadrupole moment (Debye-Ang): XX= -7.99025133 YY= -3.07902300 ZZ= -5.98508298 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -0.76102469 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.06191678 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -3.00518101 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.18952120 YYYY= -9.89632901 ZZZZ= -9.66193688 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -3.80236071 XXZZ= -2.82132367 YYZZ= -2.00217127 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 6.284383453914D+00 E-N=-1.924128530152D+02 KE= 7.489997260113D+01 Symmetry A1 KE= 6.736155329700D+01 Symmetry A2 KE= 3.761407446549D-35 Symmetry B1 KE= 4.734300251488D+00 Symmetry B2 KE= 2.804119052644D+00 Leave Link 601 at Mon Aug 1 14:43:00 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,1.4\H,1,1.4,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.8300446\RMSD=3.808e-05\D ipole=0.7097097,0.,0.5348046\PG=C02V [C2(O1),SGV(H2)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20929. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:00 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 1.6 a 106. Leave Link 101 at Mon Aug 1 14:43:00 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 1.600000( 1) 3 3 H 1 1.600000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 1.600000 3 1 0 1.538019 0.000000 -0.441020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.600000 0.000000 3 H 1.600000 2.555634 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.192581 2 1 0 0.000000 1.277817 -0.770323 3 1 0 0.000000 -1.277817 -0.770323 --------------------------------------------------------------------- Rotational constants (GHZ): 304.4959379 153.5553374 102.0780402 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:01 2005, MaxMem= 30000000 cpu: 0.1 (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 5.4988355222 Hartrees. Leave Link 301 at Mon Aug 1 14:43:01 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 Mon Aug 1 14:43:01 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:02 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) 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 Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.809707157966299D+02 DIIS: error= 1.52D-01 at cycle 1. T= 2471. Gap= 0.474 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=2.11D-02 MaxDP=1.88D-01 Cycle 2 Pass 1 IDiag 1: E=-0.811702123698592D+02 Delta-E= -0.199496573229 DIIS: error= 5.80D-02 at cycle 2. Coeff:-0.176D+00-0.824D+00 T= 2332. Gap= 0.529 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=1.02D-02 MaxDP=9.21D-02 Cycle 3 Pass 1 IDiag 1: E=-0.811991813737880D+02 Delta-E= -0.028969003929 DIIS: error= 5.14D-02 at cycle 3. Coeff: 0.459D-01-0.417D+00-0.629D+00 T= 2137. Gap= 0.498 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=4.46D-03 MaxDP=4.19D-02 Cycle 4 Pass 1 IDiag 1: E=-0.812267323488836D+02 Delta-E= -0.027550975096 DIIS: error= 2.93D-03 at cycle 4. Coeff:-0.459D-02 0.595D-01 0.101D+00-0.116D+01 T= 1629. Gap= 0.501 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=3.26D-04 MaxDP=4.72D-03 Cycle 5 Pass 1 IDiag 1: E=-0.812268164185547D+02 Delta-E= -0.000084069671 DIIS: error= 9.01D-04 at cycle 5. Coeff: 0.134D-02-0.206D-01-0.267D-01 0.464D+00-0.142D+01 RMSDP=1.24D-04 MaxDP=1.70D-03 Cycle 6 Pass 1 IDiag 1: E=-0.812268254590860D+02 Delta-E= -0.000009040531 DIIS: error= 2.07D-04 at cycle 6. Coeff:-0.687D-04 0.127D-03 0.263D-02-0.332D-01 0.267D+00-0.124D+01 RMSDP=3.68D-05 MaxDP=3.37D-04 SCF Done: E(RHF) = -75.7279899369 A.U. after 6 cycles Convg = 0.3676D-04 -V/T = 2.0130 S**2 = 0.0000 KE= 7.475732466727D+01 PE=-1.906214176613D+02 EE= 3.463726753492D+01 Leave Link 502 at Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (B2) (A1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.65172 -1.20190 -0.49737 -0.48417 -0.46099 Alpha virt. eigenvalues -- 0.03957 0.09227 0.90775 0.96531 1.07454 Alpha virt. eigenvalues -- 1.15139 1.30482 1.32705 1.88031 1.93490 Alpha virt. eigenvalues -- 2.00437 2.04552 2.05957 2.27945 2.36582 Alpha virt. eigenvalues -- 2.37095 2.42073 2.95600 3.07837 3.75894 Condensed to atoms (all electrons): 1 2 3 1 O 8.101314 0.190564 0.190564 2 H 0.190564 0.571472 -0.003258 3 H 0.190564 -0.003258 0.571472 Total atomic charges: 1 1 O -0.482443 2 H 0.241221 3 H 0.241221 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): = 29.4356 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.20768301 Tot= 2.20768301 Quadrupole moment (Debye-Ang): XX= -8.23428289 YY= -2.66089159 ZZ= -5.88577392 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -0.41281326 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.29015594 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -3.85020225 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.54213803 YYYY= -12.79823689 ZZZZ= -11.80554960 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -4.89967343 XXZZ= -3.32167221 YYZZ= -2.22845130 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 5.498835522174D+00 E-N=-1.906188747205D+02 KE= 7.475732466727D+01 Symmetry A1 KE= 6.727153227785D+01 Symmetry A2 KE= 2.771577488918D-35 Symmetry B1 KE= 4.824115821352D+00 Symmetry B2 KE= 2.661676568069D+00 Leave Link 601 at Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,1.6\H,1,1.6,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.7279899\RMSD=3.676e-05\D ipole=0.6936649,0.,0.522714\PG=C02V [C2(O1),SGV(H2)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20931. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 1.8 a 106. Leave Link 101 at Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 1.800000( 1) 3 3 H 1 1.800000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 1.800000 3 1 0 1.730271 0.000000 -0.496147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.800000 0.000000 3 H 1.800000 2.875088 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.216653 2 1 0 0.000000 1.437544 -0.866614 3 1 0 0.000000 -1.437544 -0.866614 --------------------------------------------------------------------- Rotational constants (GHZ): 240.5893831 121.3276740 80.6542540 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:03 2005, MaxMem= 30000000 cpu: 0.1 (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 4.8878537975 Hartrees. Leave Link 301 at Mon Aug 1 14:43:03 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 Mon Aug 1 14:43:04 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:05 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) 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 Mon Aug 1 14:43:05 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.802415523668570D+02 DIIS: error= 1.34D-01 at cycle 1. T= 2393. Gap= 0.411 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.1D-11 RMSDP=2.22D-02 MaxDP=1.88D-01 Cycle 2 Pass 1 IDiag 1: E=-0.804512409933812D+02 Delta-E= -0.209688626524 DIIS: error= 6.67D-02 at cycle 2. Coeff:-0.229D+00-0.771D+00 T= 2283. Gap= 0.455 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=1.21D-02 MaxDP=1.10D-01 Cycle 3 Pass 1 IDiag 1: E=-0.804815831536167D+02 Delta-E= -0.030342160235 DIIS: error= 6.03D-02 at cycle 3. Coeff: 0.595D-01-0.438D+00-0.622D+00 T= 2134. Gap= 0.428 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=5.64D-03 MaxDP=5.48D-02 Cycle 4 Pass 1 IDiag 1: E=-0.805258307922194D+02 Delta-E= -0.044247638603 DIIS: error= 1.30D-03 at cycle 4. Coeff:-0.393D-02 0.494D-01 0.553D-01-0.110D+01 T= 1709. Gap= 0.434 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=3.8D-11 RMSDP=2.35D-04 MaxDP=2.13D-03 Cycle 5 Pass 1 IDiag 1: E=-0.805258821871553D+02 Delta-E= -0.000051394936 DIIS: error= 4.38D-04 at cycle 5. Coeff: 0.123D-02-0.123D-01-0.161D-01 0.352D+00-0.133D+01 RMSDP=1.26D-04 MaxDP=1.36D-03 Cycle 6 Pass 1 IDiag 1: E=-0.805258947600179D+02 Delta-E= -0.000012572863 DIIS: error= 2.21D-04 at cycle 6. Coeff:-0.185D-03 0.438D-03 0.382D-02-0.751D-01 0.624D+00-0.155D+01 RMSDP=1.13D-04 MaxDP=1.04D-03 Convergence on energy, delta-E=1.26D-05 SCF Done: E(RHF) = -75.6380409625 A.U. after 6 cycles Convg = 0.1133D-03 -V/T = 2.0128 S**2 = 0.0000 KE= 7.468243458490D+01 PE=-1.892377942614D+02 EE= 3.402946491644D+01 Leave Link 502 at Mon Aug 1 14:43:06 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (B2) (A1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.66699 -1.19617 -0.50355 -0.44599 -0.43652 Alpha virt. eigenvalues -- -0.00341 0.04092 0.93642 0.99866 1.04530 Alpha virt. eigenvalues -- 1.15349 1.24126 1.27074 1.92310 2.00412 Alpha virt. eigenvalues -- 2.07398 2.08215 2.09737 2.24817 2.27676 Alpha virt. eigenvalues -- 2.28482 2.30112 2.69173 2.74985 3.76265 Condensed to atoms (all electrons): 1 2 3 1 O 8.061679 0.169883 0.169883 2 H 0.169883 0.631648 -0.002255 3 H 0.169883 -0.002255 0.631648 Total atomic charges: 1 1 O -0.401446 2 H 0.200723 3 H 0.200723 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): = 33.6415 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.17151940 Tot= 2.17151940 Quadrupole moment (Debye-Ang): XX= -8.40287771 YY= -2.21947898 ZZ= -5.75650849 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -0.13170538 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.50829510 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -4.75602759 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.80095737 YYYY= -16.11702040 ZZZZ= -14.23962576 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -6.16023711 XXZZ= -3.87003438 YYZZ= -2.45402603 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 4.887853797488D+00 E-N=-1.892341863148D+02 KE= 7.468243458490D+01 Symmetry A1 KE= 6.724014364797D+01 Symmetry A2 KE= 1.863581120808D-20 Symmetry B1 KE= 4.889161593600D+00 Symmetry B2 KE= 2.553129343324D+00 Leave Link 601 at Mon Aug 1 14:43:06 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,1.8\H,1,1.8,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.638041\RMSD=1.133e-04\Di pole=0.6823021,0.,0.5141515\PG=C02V [C2(O1),SGV(H2)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20932. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:06 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 2. a 106. Leave Link 101 at Mon Aug 1 14:43:06 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 2.000000( 1) 3 3 H 1 2.000000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 2.000000 3 1 0 1.922523 0.000000 -0.551275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 2.000000 0.000000 3 H 2.000000 3.194542 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.240726 2 1 0 0.000000 1.597271 -0.962904 3 1 0 0.000000 -1.597271 -0.962904 --------------------------------------------------------------------- Rotational constants (GHZ): 194.8774003 98.2754160 65.3299457 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:06 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 4.3990684177 Hartrees. Leave Link 301 at Mon Aug 1 14:43:06 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 Mon Aug 1 14:43:07 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:08 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) 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 Mon Aug 1 14:43:08 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.796436966931093D+02 DIIS: error= 1.30D-01 at cycle 1. T= 2375. Gap= 0.255 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=3.7D-11 RMSDP=2.27D-02 MaxDP=2.13D-01 Cycle 2 Pass 1 IDiag 1: E=-0.798995210893743D+02 Delta-E= -0.255824396265 DIIS: error= 5.86D-02 at cycle 2. Coeff:-0.178D+00-0.822D+00 T= 2254. Gap= 0.285 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=7.7D-11 RMSDP=9.87D-03 MaxDP=7.50D-02 Cycle 3 Pass 1 IDiag 1: E=-0.799290219651588D+02 Delta-E= -0.029500875785 DIIS: error= 4.23D-02 at cycle 3. Coeff: 0.482D-01-0.390D+00-0.658D+00 T= 2061. Gap= 0.285 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.7D-13 RMSDP=4.37D-03 MaxDP=5.32D-02 Cycle 4 Pass 1 IDiag 1: E=-0.799517571120125D+02 Delta-E= -0.022735146854 DIIS: error= 4.69D-03 at cycle 4. Coeff:-0.340D-03 0.449D-01 0.193D-01-0.106D+01 T= 1592. Gap= 0.297 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.3D-12 RMSDP=1.47D-03 MaxDP=1.23D-02 Cycle 5 Pass 1 IDiag 1: E=-0.799537587028152D+02 Delta-E= -0.002001590803 DIIS: error= 2.98D-03 at cycle 5. Coeff: 0.859D-02-0.167D+00-0.116D+00 0.329D+01-0.401D+01 T= 1143. Gap= 0.326 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=4.38D-03 MaxDP=4.02D-02 Cycle 6 Pass 1 IDiag 1: E=-0.799576718865706D+02 Delta-E= -0.003913183755 DIIS: error= 1.85D-03 at cycle 6. Coeff: 0.128D-02 0.148D-01-0.315D-01-0.668D+00 0.177D+01-0.208D+01 T= 149. Gap= 0.356 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=3.93D-03 MaxDP=3.66D-02 Cycle 7 Pass 1 IDiag 1: E=-0.799593170283731D+02 Delta-E= -0.001645141802 DIIS: error= 8.84D-04 at cycle 7. Coeff: 0.224D-02-0.480D-01-0.169D-01 0.106D+01-0.188D+01 0.211D+01 Coeff:-0.223D+01 RMSDP=2.37D-03 MaxDP=2.20D-02 Cycle 8 Pass 1 IDiag 1: E=-0.799596933773012D+02 Delta-E= -0.000376348928 DIIS: error= 4.48D-04 at cycle 8. Coeff:-0.874D-04-0.677D-02 0.435D-02 0.696D-01-0.271D-02-0.199D+00 Coeff: 0.458D+00-0.132D+01 RMSDP=6.21D-04 MaxDP=5.95D-03 Cycle 9 Pass 1 IDiag 1: E=-0.799597287715674D+02 Delta-E= -0.000035394266 DIIS: error= 1.64D-04 at cycle 9. Coeff: 0.248D-03-0.337D-02-0.481D-02 0.684D-01-0.719D-01-0.270D-01 Coeff: 0.188D+00 0.796D-01-0.123D+01 RMSDP=3.79D-04 MaxDP=3.56D-03 Convergence on energy, delta-E=3.54D-05 SCF Done: E(RHF) = -75.5606603538 A.U. after 9 cycles Convg = 0.3787D-03 -V/T = 2.0121 S**2 = 0.0000 KE= 7.465577794819D+01 PE=-1.881529821266D+02 EE= 3.353747540682D+01 Leave Link 502 at Mon Aug 1 14:43:08 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.67634 -1.19424 -0.50856 -0.41632 -0.41497 Alpha virt. eigenvalues -- -0.03869 0.00088 0.93745 1.01513 1.04562 Alpha virt. eigenvalues -- 1.15588 1.20929 1.22895 2.01287 2.06397 Alpha virt. eigenvalues -- 2.10371 2.10497 2.11289 2.22863 2.23431 Alpha virt. eigenvalues -- 2.24091 2.24304 2.47253 2.50415 3.74844 Condensed to atoms (all electrons): 1 2 3 1 O 8.051550 0.146314 0.146314 2 H 0.146314 0.683431 -0.001835 3 H 0.146314 -0.001835 0.683431 Total atomic charges: 1 1 O -0.344178 2 H 0.172089 3 H 0.172089 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): = 38.2955 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.15899798 Tot= 2.15899798 Quadrupole moment (Debye-Ang): XX= -8.51338847 YY= -1.73832683 ZZ= -5.61497201 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.07493522 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.71288486 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -5.73042480 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.98258357 YYYY= -19.69969475 ZZZZ= -16.98107162 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -7.57344259 XXZZ= -4.47237194 YYZZ= -2.64699718 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 4.399068417739D+00 E-N=-1.881544810400D+02 KE= 7.465577794819D+01 Symmetry A1 KE= 6.725329804762D+01 Symmetry A2 KE= 1.132195272236D-35 Symmetry B1 KE= 4.932878854095D+00 Symmetry B2 KE= 2.469601046470D+00 Leave Link 601 at Mon Aug 1 14:43:09 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,2.\H,1,2.,2,106.\\Ve rsion=x86-Linux-G98RevA.7\State=1-A1\HF=-75.5606604\RMSD=3.787e-04\Dip ole=0.6783678,0.,0.5111868\PG=C02V [C2(O1),SGV(H2)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20933. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:09 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 2.2 a 106. Leave Link 101 at Mon Aug 1 14:43:09 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 2.200000( 1) 3 3 H 1 2.200000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 2.200000 3 1 0 2.114776 0.000000 -0.606402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 2.200000 0.000000 3 H 2.200000 3.513996 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.264799 2 1 0 0.000000 1.756998 -1.059194 3 1 0 0.000000 -1.756998 -1.059194 --------------------------------------------------------------------- Rotational constants (GHZ): 161.0557027 81.2193520 53.9916907 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:09 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 3.9991531070 Hartrees. Leave Link 301 at Mon Aug 1 14:43:09 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 Mon Aug 1 14:43:10 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:10 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) 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 Mon Aug 1 14:43:11 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.791888096863377D+02 DIIS: error= 1.21D-01 at cycle 1. T= 2330. Gap= 0.185 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=6.3D-12 RMSDP=2.28D-02 MaxDP=2.01D-01 Cycle 2 Pass 1 IDiag 1: E=-0.794635753187447D+02 Delta-E= -0.274765632407 DIIS: error= 4.71D-02 at cycle 2. Coeff:-0.129D+00-0.871D+00 T= 2194. Gap= 0.207 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=9.0D-11 RMSDP=7.02D-03 MaxDP=5.04D-02 Cycle 3 Pass 1 IDiag 1: E=-0.794862772691304D+02 Delta-E= -0.022701950386 DIIS: error= 2.49D-02 at cycle 3. Coeff: 0.430D-01-0.285D+00-0.758D+00 T= 1952. Gap= 0.211 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.2D-11 RMSDP=2.67D-03 MaxDP=3.41D-02 Cycle 4 Pass 1 IDiag 1: E=-0.794936349629775D+02 Delta-E= -0.007357693847 DIIS: error= 3.83D-03 at cycle 4. Coeff:-0.562D-02 0.798D-01 0.112D+00-0.119D+01 T= 1394. Gap= 0.219 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.2D-11 RMSDP=1.53D-03 MaxDP=1.07D-02 Cycle 5 Pass 1 IDiag 1: E=-0.794953219351234D+02 Delta-E= -0.001686972146 DIIS: error= 2.55D-03 at cycle 5. Coeff: 0.445D-02-0.117D+00-0.243D-01 0.229D+01-0.315D+01 T= 862. Gap= 0.234 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=3.19D-03 MaxDP=2.65D-02 Cycle 6 Pass 1 IDiag 1: E=-0.794972938149176D+02 Delta-E= -0.001971879794 DIIS: error= 1.40D-03 at cycle 6. Coeff: 0.293D-02-0.604D-02-0.885D-01 0.151D+00 0.420D+00-0.148D+01 T= 27. Gap= 0.241 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=1.61D-03 MaxDP=1.28D-02 Cycle 7 Pass 1 IDiag 1: E=-0.794976679653771D+02 Delta-E= -0.000374150460 DIIS: error= 3.54D-04 at cycle 7. Coeff:-0.769D-03-0.218D-03 0.318D-01-0.339D-01-0.786D-01 0.794D+00 Coeff:-0.171D+01 RMSDP=9.14D-04 MaxDP=8.10D-03 Cycle 8 Pass 1 IDiag 1: E=-0.794977240021436D+02 Delta-E= -0.000056036766 DIIS: error= 5.13D-05 at cycle 8. Coeff: 0.220D-03-0.387D-02-0.485D-02 0.836D-01-0.120D+00-0.123D+00 Coeff: 0.583D+00-0.142D+01 RMSDP=6.93D-05 MaxDP=6.25D-04 SCF Done: E(RHF) = -75.4985708951 A.U. after 8 cycles Convg = 0.6930D-04 -V/T = 2.0095 S**2 = 0.0000 KE= 7.479124321298D+01 PE=-1.874381116570D+02 EE= 3.314914444187D+01 Leave Link 502 at Mon Aug 1 14:43:11 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.66464 -1.19001 -0.50813 -0.46295 -0.34788 Alpha virt. eigenvalues -- -0.10285 0.02267 0.90727 0.99968 1.06512 Alpha virt. eigenvalues -- 1.15948 1.19945 1.23893 2.07645 2.08973 Alpha virt. eigenvalues -- 2.10587 2.11640 2.12017 2.21859 2.21929 Alpha virt. eigenvalues -- 2.22167 2.22301 2.32896 2.34692 3.70973 Condensed to atoms (all electrons): 1 2 3 1 O 8.082479 0.104008 0.104008 2 H 0.104008 0.759420 -0.008675 3 H 0.104008 -0.008675 0.759420 Total atomic charges: 1 1 O -0.290495 2 H 0.145247 3 H 0.145247 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): = 44.0186 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.05566399 Tot= 2.05566399 Quadrupole moment (Debye-Ang): XX= -8.57599021 YY= -1.48609516 ZZ= -6.01744454 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.20534684 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.92446290 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -5.69491182 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.13015892 YYYY= -27.48609332 ZZZZ= -21.19236161 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -9.30377278 XXZZ= -5.24977929 YYZZ= -4.10225603 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 3.999153107036D+00 E-N=-1.874400969222D+02 KE= 7.479124321298D+01 Symmetry A1 KE= 6.828519775858D+01 Symmetry A2 KE= 4.160860015514D-36 Symmetry B1 KE= 4.917260250812D+00 Symmetry B2 KE= 1.588785203590D+00 Leave Link 601 at Mon Aug 1 14:43:12 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,2.2\H,1,2.2,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.4985709\RMSD=6.930e-05\D ipole=0.6458997,0.,0.4867204\PG=C02V [C2(O1),SGV(H2)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20934. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:12 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 2.4 a 106. Leave Link 101 at Mon Aug 1 14:43:12 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 2.400000( 1) 3 3 H 1 2.400000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 2.400000 3 1 0 2.307028 0.000000 -0.661530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 2.400000 0.000000 3 H 2.400000 3.833450 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.288871 2 1 0 0.000000 1.916725 -1.155485 3 1 0 0.000000 -1.916725 -1.155485 --------------------------------------------------------------------- Rotational constants (GHZ): 135.3315280 68.2468166 45.3680179 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:12 2005, MaxMem= 30000000 cpu: 0.1 (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 3.6658903481 Hartrees. Leave Link 301 at Mon Aug 1 14:43:12 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 Mon Aug 1 14:43:13 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:13 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) 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 Mon Aug 1 14:43:14 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.788294451125532D+02 DIIS: error= 1.24D-01 at cycle 1. T= 2347. Gap= 0.150 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=3.8D-11 RMSDP=2.29D-02 MaxDP=1.88D-01 Cycle 2 Pass 1 IDiag 1: E=-0.791059002940029D+02 Delta-E= -0.276455181450 DIIS: error= 4.08D-02 at cycle 2. Coeff:-0.991D-01-0.901D+00 T= 2195. Gap= 0.166 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=7.3D-11 RMSDP=5.49D-03 MaxDP=4.51D-02 Cycle 3 Pass 1 IDiag 1: E=-0.791225823729796D+02 Delta-E= -0.016682078977 DIIS: error= 1.62D-02 at cycle 3. Coeff: 0.390D-01-0.198D+00-0.841D+00 T= 1915. Gap= 0.171 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=7.5D-11 RMSDP=1.82D-03 MaxDP=2.26D-02 Cycle 4 Pass 1 IDiag 1: E=-0.791257787103024D+02 Delta-E= -0.003196337323 DIIS: error= 2.54D-03 at cycle 4. Coeff:-0.942D-02 0.775D-01 0.231D+00-0.130D+01 T= 1248. Gap= 0.175 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.7D-11 RMSDP=1.24D-03 MaxDP=7.32D-03 Cycle 5 Pass 1 IDiag 1: E=-0.791266750035598D+02 Delta-E= -0.000896293257 DIIS: error= 1.63D-03 at cycle 5. Coeff: 0.315D-02-0.645D-01-0.173D-01 0.135D+01-0.227D+01 T= 605. Gap= 0.179 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=1.51D-03 MaxDP=1.07D-02 Cycle 6 Pass 1 IDiag 1: E=-0.791271852399336D+02 Delta-E= -0.000510236374 DIIS: error= 7.14D-04 at cycle 6. Coeff: 0.129D-02 0.982D-02-0.689D-01-0.976D-01 0.625D+00-0.147D+01 RMSDP=4.93D-04 MaxDP=2.99D-03 Cycle 7 Pass 1 IDiag 1: E=-0.791272238307400D+02 Delta-E= -0.000038590806 DIIS: error= 9.53D-05 at cycle 7. Coeff:-0.481D-03 0.346D-03 0.197D-01-0.289D-01-0.709D-01 0.432D+00 Coeff:-0.135D+01 RMSDP=5.91D-05 MaxDP=5.23D-04 SCF Done: E(RHF) = -75.4613334826 A.U. after 7 cycles Convg = 0.5909D-04 -V/T = 2.0066 S**2 = 0.0000 KE= 7.496793409360D+01 PE=-1.868424922756D+02 EE= 3.274733435131D+01 Leave Link 502 at Mon Aug 1 14:43:14 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.66121 -1.19704 -0.51694 -0.50029 -0.31438 Alpha virt. eigenvalues -- -0.13363 0.03276 0.87936 0.97767 1.06346 Alpha virt. eigenvalues -- 1.15345 1.20378 1.24964 2.08528 2.09235 Alpha virt. eigenvalues -- 2.09390 2.11180 2.11225 2.22214 2.22240 Alpha virt. eigenvalues -- 2.22299 2.22401 2.26212 2.27010 3.66161 Condensed to atoms (all electrons): 1 2 3 1 O 8.097532 0.058983 0.058983 2 H 0.058983 0.839719 -0.006452 3 H 0.058983 -0.006452 0.839719 Total atomic charges: 1 1 O -0.215499 2 H 0.107750 3 H 0.107750 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): = 51.0615 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.64846915 Tot= 1.64846915 Quadrupole moment (Debye-Ang): XX= -8.61733130 YY= -2.13558748 ZZ= -6.60188228 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 1.30511870 XYY= 0.00000000 XXY= 0.00000000 XXZ= 1.23146670 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -4.49343918 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.25744938 YYYY= -40.96487236 ZZZZ= -26.88701333 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -11.42637427 XXZZ= -6.18466160 YYZZ= -7.42975717 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 3.665890348116D+00 E-N=-1.868421662346D+02 KE= 7.496793409360D+01 Symmetry A1 KE= 6.888200661111D+01 Symmetry A2 KE= 2.162524088083D-36 Symmetry B1 KE= 4.906914691156D+00 Symmetry B2 KE= 1.179012791329D+00 Leave Link 601 at Mon Aug 1 14:43:15 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,2.4\H,1,2.4,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.4613335\RMSD=5.909e-05\D ipole=0.5179571,0.,0.3903087\PG=C02V [C2(O1),SGV(H2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20936. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:15 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 2.6 a 106. Leave Link 101 at Mon Aug 1 14:43:15 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 2.600000( 1) 3 3 H 1 2.600000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 2.600000 3 1 0 2.499280 0.000000 -0.716657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 2.600000 0.000000 3 H 2.600000 4.152905 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.312944 2 1 0 0.000000 2.076452 -1.251775 3 1 0 0.000000 -2.076452 -1.251775 --------------------------------------------------------------------- Rotational constants (GHZ): 115.3120712 58.1511337 38.6567726 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:15 2005, MaxMem= 30000000 cpu: 0.1 (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 3.3838987829 Hartrees. Leave Link 301 at Mon Aug 1 14:43:15 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 Mon Aug 1 14:43:16 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:16 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) 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 Mon Aug 1 14:43:17 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.785338752173136D+02 DIIS: error= 1.32D-01 at cycle 1. T= 2384. Gap= 0.130 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=7.0D-11 RMSDP=2.30D-02 MaxDP=1.80D-01 Cycle 2 Pass 1 IDiag 1: E=-0.788078731254000D+02 Delta-E= -0.273997908086 DIIS: error= 3.76D-02 at cycle 2. Coeff:-0.823D-01-0.918D+00 T= 2221. Gap= 0.142 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.67D-03 MaxDP=4.25D-02 Cycle 3 Pass 1 IDiag 1: E=-0.788208373085313D+02 Delta-E= -0.012964183131 DIIS: error= 1.17D-02 at cycle 3. Coeff: 0.350D-01-0.140D+00-0.895D+00 T= 1915. Gap= 0.145 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.41D-03 MaxDP=1.62D-02 Cycle 4 Pass 1 IDiag 1: E=-0.788227368094918D+02 Delta-E= -0.001899500960 DIIS: error= 1.82D-03 at cycle 4. Coeff:-0.102D-01 0.590D-01 0.306D+00-0.135D+01 T= 1157. Gap= 0.147 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.59D-04 MaxDP=5.40D-03 Cycle 5 Pass 1 IDiag 1: E=-0.788231940566843D+02 Delta-E= -0.000457247192 DIIS: error= 1.07D-03 at cycle 5. Coeff: 0.251D-02-0.397D-01-0.234D-01 0.895D+00-0.183D+01 T= 403. Gap= 0.149 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.41D-04 MaxDP=4.44D-03 Cycle 6 Pass 1 IDiag 1: E=-0.788233322214766D+02 Delta-E= -0.000138164792 DIIS: error= 2.73D-04 at cycle 6. Coeff: 0.370D-03 0.942D-02-0.377D-01-0.138D+00 0.608D+00-0.144D+01 RMSDP=1.67D-04 MaxDP=1.14D-03 Cycle 7 Pass 1 IDiag 1: E=-0.788233378308352D+02 Delta-E= -0.000005609359 DIIS: error= 5.99D-05 at cycle 7. Coeff:-0.219D-03-0.203D-02 0.142D-01 0.291D-01-0.197D+00 0.605D+00 Coeff:-0.145D+01 RMSDP=1.46D-05 MaxDP=1.30D-04 SCF Done: E(RHF) = -75.4394390480 A.U. after 7 cycles Convg = 0.1458D-04 -V/T = 2.0050 S**2 = 0.0000 KE= 7.506732728905D+01 PE=-1.862564659824D+02 EE= 3.236580086253D+01 Leave Link 502 at Mon Aug 1 14:43:17 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.66963 -1.20915 -0.53029 -0.52358 -0.29615 Alpha virt. eigenvalues -- -0.14691 0.02968 0.86324 0.96136 1.04965 Alpha virt. eigenvalues -- 1.14300 1.19950 1.24683 2.07086 2.07718 Alpha virt. eigenvalues -- 2.08389 2.09899 2.10019 2.22989 2.23009 Alpha virt. eigenvalues -- 2.23037 2.23085 2.24268 2.24545 3.62234 Condensed to atoms (all electrons): 1 2 3 1 O 8.085805 0.033037 0.033037 2 H 0.033037 0.894532 -0.003508 3 H 0.033037 -0.003508 0.894532 Total atomic charges: 1 1 O -0.151878 2 H 0.075939 3 H 0.075939 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): = 58.6635 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.24464360 Tot= 1.24464360 Quadrupole moment (Debye-Ang): XX= -8.64114181 YY= -2.93958342 ZZ= -7.08852160 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 2.55041443 XYY= 0.00000000 XXY= 0.00000000 XXZ= 1.53048868 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -3.18681875 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.33464736 YYYY= -56.10412199 ZZZZ= -32.90359163 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -13.68481150 XXZZ= -7.14833859 YYZZ= -11.25136167 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 3.383898782877D+00 E-N=-1.862561226800D+02 KE= 7.506732728905D+01 Symmetry A1 KE= 6.913665451439D+01 Symmetry A2 KE= 2.099262827926D-36 Symmetry B1 KE= 4.917948669132D+00 Symmetry B2 KE= 1.012724105524D+00 Leave Link 601 at Mon Aug 1 14:43:17 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,2.6\H,1,2.6,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.439439\RMSD=1.458e-05\Di pole=0.3910731,0.,0.2946948\PG=C02V [C2(O1),SGV(H2)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d1/Gau-20921.inp -scrdir=/work1/user/g98scratch/d1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 20938. 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 1-Aug-2005 ********************************************* %mem=30000000 --------------------------- #p RHF/6-31G(d,p) scfcyc=50 --------------------------- 1/38=1/1; 2/17=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=50,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:43:18 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------ H2O RHF/6-31G(d,p) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r H 1 r 2 a Variables: r 2.8 a 106. Leave Link 101 at Mon Aug 1 14:43:18 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 2.800000( 1) 3 3 H 1 2.800000( 2) 2 106.000( 3) ------------------------------------------------------------------------ Z-Matrix 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 2.800000 3 1 0 2.691533 0.000000 -0.771785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 2.800000 0.000000 3 H 2.800000 4.472359 0.000000 Interatomic angles: H2-O1-H3=106. 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 0.337016 2 1 0 0.000000 2.236179 -1.348066 3 1 0 0.000000 -2.236179 -1.348066 --------------------------------------------------------------------- Rotational constants (GHZ): 99.4272450 50.1405183 33.3316050 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 1 14:43:18 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 3.1421917270 Hartrees. Leave Link 301 at Mon Aug 1 14:43:18 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 Mon Aug 1 14:43:19 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:43:19 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) Virtual (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) Leave Link 401 at Mon Aug 1 14:43:20 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) Warning! Cutoffs for single-point calculations used. 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-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. 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=-0.782854645115763D+02 DIIS: error= 1.37D-01 at cycle 1. T= 2408. Gap= 0.118 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=3.1D-11 RMSDP=2.31D-02 MaxDP=1.75D-01 Cycle 2 Pass 1 IDiag 1: E=-0.785561472074920D+02 Delta-E= -0.270682695916 DIIS: error= 3.62D-02 at cycle 2. Coeff:-0.717D-01-0.928D+00 T= 2239. Gap= 0.127 NK=3 IS= 2 IE= 8 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=8.9D-16 RMSDP=4.03D-03 MaxDP=4.22D-02 Cycle 3 Pass 1 IDiag 1: E=-0.785663161117611D+02 Delta-E= -0.010168904269 DIIS: error= 8.22D-03 at cycle 3. Coeff: 0.307D-01-0.810D-01-0.950D+00 T= 1917. Gap= 0.130 NK=3 IS= 2 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.16D-03 MaxDP=1.19D-02 Cycle 4 Pass 1 IDiag 1: E=-0.785674058407583D+02 Delta-E= -0.001089728997 DIIS: error= 1.39D-03 at cycle 4. Coeff:-0.924D-02 0.411D-01 0.310D+00-0.134D+01 T= 1091. Gap= 0.130 NK=3 IS= 2 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.60D-04 MaxDP=5.31D-03 Cycle 5 Pass 1 IDiag 1: E=-0.785676696751368D+02 Delta-E= -0.000263834378 DIIS: error= 6.83D-04 at cycle 5. Coeff: 0.286D-02-0.339D-01-0.426D-01 0.880D+00-0.181D+01 RMSDP=5.59D-04 MaxDP=3.68D-03 Cycle 6 Pass 1 IDiag 1: E=-0.785677402508757D+02 Delta-E= -0.000070575739 DIIS: error= 1.06D-04 at cycle 6. Coeff:-0.933D-04 0.477D-02-0.685D-02-0.131D+00 0.477D+00-0.134D+01 RMSDP=9.57D-05 MaxDP=6.04D-04 SCF Done: E(RHF) = -75.4255485239 A.U. after 6 cycles Convg = 0.9569D-04 -V/T = 2.0039 S**2 = 0.0000 KE= 7.513264012810D+01 PE=-1.856351268777D+02 EE= 3.193474649877D+01 Leave Link 502 at Mon Aug 1 14:43:20 2005, MaxMem= 30000000 cpu: 0.1 (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) (B1) (B2) (A1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.69578 -1.23398 -0.55638 -0.55225 -0.27682 Alpha virt. eigenvalues -- -0.14548 0.01489 0.85885 0.94851 1.04187 Alpha virt. eigenvalues -- 1.12171 1.18804 1.21057 2.04328 2.05184 Alpha virt. eigenvalues -- 2.05655 2.07524 2.07747 2.24763 2.24790 Alpha virt. eigenvalues -- 2.24810 2.24823 2.25123 2.25321 3.58144 Condensed to atoms (all electrons): 1 2 3 1 O 8.035721 0.014454 0.014454 2 H 0.014454 0.951507 0.001725 3 H 0.014454 0.001725 0.951507 Total atomic charges: 1 1 O -0.064628 2 H 0.032314 3 H 0.032314 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): = 67.6617 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -0.53582748 Tot= 0.53582748 Quadrupole moment (Debye-Ang): XX= -8.67336272 YY= -6.52575408 ZZ= -5.94963292 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 6.80523942 XYY= 0.00000000 XXY= 0.00000000 XXZ= 1.94321888 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.11131644 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.42188925 YYYY= -80.92652112 ZZZZ= -37.53577231 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -16.71821754 XXZZ= -7.96688082 YYZZ= -17.94870686 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 3.142191726957D+00 E-N=-1.856370856129D+02 KE= 7.513264012810D+01 Symmetry A1 KE= 6.532870192819D+01 Symmetry A2 KE= 1.502569488763D-36 Symmetry B1 KE= 4.957070081317D+00 Symmetry B2 KE= 4.846868118588D+00 Leave Link 601 at Mon Aug 1 14:43:20 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\SP\RHF\6-31G(d,p)\H2O1\\01-Aug-2005\0\\#P RHF/6- 31G(D,P) SCFCYC=50\\H2O RHF/6-31G(d,p)\\0,1\O\H,1,2.8\H,1,2.8,2,106.\\ Version=x86-Linux-G98RevA.7\State=1-A1\HF=-75.4255485\RMSD=9.569e-05\D ipole=0.1683596,0.,0.1268681\PG=C02V [C2(O1),SGV(H2)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. 14.912u 22.166s 0:37.09 99.9% 0+0k 0+0io 46786pf+0w Files used were: ¹ç·× 0