Entering Gaussian System, Link 0=/usr/local/g03/g03 Initial command: /usr/local/g03/l1.exe /scratch/webmodemo/webmo-4350/14319/Gau-19521.inp -scrdir=/scratch/webmodemo/webmo-4350/14319/ Entering Link 1 = /usr/local/g03/l1.exe PID= 19522. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Linux-G03RevB.05 24-Oct-2003 16-Sep-2007 ********************************************** --------------------------------------- #P HF/STO-3G SP GFINPUT POP=FULL 6D 10F --------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,8=22,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sun Sep 16 22:20:28 2007, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g03/l101.exe) -- HF -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F H 1 B1 Variables: B1 0.95559 Isotopes and Nuclear Properties: Atom 1 2 IAtWgt= 19 1 AtmWgt= 18.9984033 1.0078250 IAtSpn= 1 1 AtZEff= 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 AtGFac= 2.6288670 2.7928460 Leave Link 101 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.955586 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.095559 2 1 0 0.000000 0.000000 -0.860027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 578.2832527 578.2832527 Leave Link 202 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/g03/l301.exe) Standard basis: STO-3G (6D, 10F) AO basis set in the form of general basis input: 1 0 S 3 1.00 0.000000000000 0.1666791340D+03 0.1543289673D+00 0.3036081233D+02 0.5353281423D+00 0.8216820672D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.6464803249D+01 -0.9996722919D-01 0.1559162750D+00 0.1502281245D+01 0.3995128261D+00 0.6076837186D+00 0.4885884864D+00 0.7001154689D+00 0.3919573931D+00 **** 2 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 1 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.9839521244 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 6 RedAO= T NBF= 4 0 1 1 NBsUse= 6 1.00D-06 NBFU= 4 0 1 1 Leave Link 302 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.67D+02 ExpMxC= 1.67D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -98.5382589308190 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419149. IEnd= 18757 IEndB= 18757 NGot= 6291456 MDV= 6289557 LenX= 6289557 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -98.5482685042843 DIIS: error= 4.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -98.5482685042843 IErMin= 1 ErrMin= 4.21D-02 ErrMax= 4.21D-02 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02 IDIUse=3 WtCom= 5.79D-01 WtEn= 4.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.956 Goal= None Shift= 0.000 GapD= 0.956 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.01D-02 MaxDP=1.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -98.5725616762251 Delta-E= -0.024293171941 Rises=F Damp=F DIIS: error= 4.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -98.5725616762251 IErMin= 2 ErrMin= 4.40D-03 ErrMax= 4.40D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.40D-02 Coeff-Com: -0.983D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.940D-01 0.109D+01 Gap= 1.052 Goal= None Shift= 0.000 RMSDP=3.83D-03 MaxDP=1.25D-02 DE=-2.43D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -98.5728444657153 Delta-E= -0.000282789490 Rises=F Damp=F DIIS: error= 6.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -98.5728444657153 IErMin= 3 ErrMin= 6.08D-04 ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: 0.281D-01-0.319D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D-01-0.317D+00 0.129D+01 Gap= 1.053 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=1.18D-03 DE=-2.83D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -98.5728473987816 Delta-E= -0.000002933066 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -98.5728473987816 IErMin= 4 ErrMin= 6.52D-06 ErrMax= 6.52D-06 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.201D-03-0.326D-02 0.100D+01 Coeff: -0.195D-03 0.201D-03-0.326D-02 0.100D+01 Gap= 1.053 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=2.24D-05 DE=-2.93D-06 OVMax= 0.00D+00 SCF Done: E(RHF) = -98.5728473988 A.U. after 4 cycles Convg = 0.6436D-05 -V/T = 2.0087 S**2 = 0.0000 KE= 9.772556877223D+01 PE=-2.471129403670D+02 EE= 4.583057207165D+01 Leave Link 502 at Sun Sep 16 22:20:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -25.90352 -1.45982 -0.57362 -0.46312 -0.46312 Alpha virt. eigenvalues -- 0.58970 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -25.90352 -1.45982 -0.57362 -0.46312 -0.46312 1 1 F 1S 0.99475 -0.25068 -0.07825 0.00000 0.00000 2 2S 0.02226 0.94674 0.41082 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 1.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 1.00000 5 2PZ -0.00267 -0.07822 0.69805 0.00000 0.00000 6 2 H 1S -0.00534 0.15040 -0.53375 0.00000 0.00000 6 (SG)--V EIGENVALUES -- 0.58970 1 1 F 1S 0.08056 2 2S -0.51571 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.81641 6 2 H 1S 1.05423 DENSITY MATRIX. 1 2 3 4 5 1 1 F 1S 2.11697 2 2S -0.49468 2.13117 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 2.00000 5 2PZ -0.07535 0.42533 0.00000 0.00000 0.98679 6 2 H 1S -0.00249 -0.15400 0.00000 0.00000 -0.76866 6 6 2 H 1S 0.61507 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.11697 2 2S -0.11773 2.13117 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 2.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.98679 6 2 H 1S -0.00011 -0.06520 0.00000 0.00000 0.25805 6 6 2 H 1S 0.61507 Gross orbital populations: 1 1 1 F 1S 1.99913 2 2S 1.94823 3 2PX 2.00000 4 2PY 2.00000 5 2PZ 1.24484 6 2 H 1S 0.80780 Condensed to atoms (all electrons): 1 2 1 F 8.999471 0.192731 2 H 0.192731 0.615067 Mulliken atomic charges: 1 1 F -0.192202 2 H 0.192202 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12.4173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2519 Tot= 1.2519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6405 YY= -4.6405 ZZ= -3.4732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3891 YY= -0.3891 ZZ= 0.7782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2229 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1712 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1712 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.9413 YYYY= -1.9413 ZZZZ= -3.8936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6471 XXZZ= -1.1200 YYZZ= -1.1200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.983952124351D+00 E-N=-2.471127889410D+02 KE= 9.772556877223D+01 Symmetry A1 KE= 8.473350967327D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.496029549482D+00 Symmetry B2 KE= 6.496029549482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -25.90352 36.58808 2 (SG)--O -1.45982 3.42961 3 (SG)--O -0.57362 2.34907 4 (PI)--O -0.46312 3.24801 5 (PI)--O -0.46312 3.24801 6 (SG)--V 0.58970 3.00300 Total kinetic energy from orbitals= 9.772556877223D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Sep 16 22:20:30 2007, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/g03/l9999.exe) 1\1\GINC-BUCHNER\SP\RHF\STO-3G\F1H1\WEBMODEMO\16-Sep-2007\0\\#P HF/STO -3G SP GFINPUT POP=FULL 6D 10F\\HF\\0,1\F\H,1,0.955586\\Version=x86-Li nux-G03RevB.05\State=1-SG\HF=-98.5728474\RMSD=6.436e-06\Dipole=0.,0.,0 .4925255\PG=C*V [C*(H1F1)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Sep 16 22:20:30 2007.