Entering Gaussian System, Link 0=g03 Input=PW91.com Output=PW91.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-12078.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 12079. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, 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, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 26-Nov-2007 ****************************************** %Chk=H ----------------------------------- #P PW91PW91/6-311G(d,p) pop=regular ----------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=608/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Nov 26 20:32:16 2007, MaxMem= 0 cpu: 0.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- H energy -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Mon Nov 26 20:32:17 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry H(2) Framework group OH[O(H)] Deg. of freedom 0 Full point group OH Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Mon Nov 26 20:32:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 1 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 8 primitive gaussians, 6 cartesian basis functions 1 alpha electrons 0 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 608 DFT=T Ex=PW91 Corr=PW91 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Nov 26 20:32:17 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l302.exel) 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= 3 0 0 0 0 1 1 1 NBsUse= 6 1.00D-06 NBFU= 3 0 0 0 0 1 1 1 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 61 NPtTot= 7730 NUsed= 8162 NTot= 8194 NSgBfM= 6 6 6 6. Leave Link 302 at Mon Nov 26 20:32:18 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 26 20:32:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Harris functional with IExCor= 608 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 608 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En=-0.460074063973682 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. of initial guess= 0.7500 Leave Link 401 at Mon Nov 26 20:32:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l502.exel) Warning! Cutoffs for single-point calculations used. UHF open 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. 8161 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 1667441. IEnd= 27233 IEndB= 27233 NGot= 6291456 MDV= 6281081 LenX= 6281081 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=-0.499232470413947 DIIS: error= 1.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.499232470413947 IErMin= 1 ErrMin= 1.91D-02 ErrMax= 1.91D-02 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 2.93D-03 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.498 Goal= None Shift= 0.000 GapD= 0.498 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.25D-02 MaxDP=7.95D-02 OVMax= 6.33D-02 Cycle 2 Pass 1 IDiag 1: E=-0.501139404837905 Delta-E= -0.001906934424 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.501139404837905 IErMin= 2 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.113D+00 0.887D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D+00 0.890D+00 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=9.86D-03 DE=-1.91D-03 OVMax= 8.23D-03 Cycle 3 Pass 1 IDiag 1: E=-0.501177322108317 Delta-E= -0.000037917270 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.501177322108317 IErMin= 3 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02-0.764D-02 0.101D+01 Coeff: -0.478D-02-0.764D-02 0.101D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=2.35D-04 DE=-3.79D-05 OVMax= 2.03D-04 SCF Done: E(UPW91-PW91) = -0.501177322108 A.U. after 3 cycles Convg = 0.3909D-04 -V/T = 2.0053 S**2 = 0.7500 KE= 4.985105385610D-01 PE=-9.979025053518D-01 EE=-1.785355317517D-03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Nov 26 20:32:19 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -0.27966 Alpha virt. eigenvalues -- 0.21458 1.18850 1.18850 1.18850 2.06749 Beta virt. eigenvalues -- -0.02091 0.40980 1.48093 1.48093 1.48093 Beta virt. eigenvalues -- 2.45940 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (A1G)--V (T1U)--V (T1U)--V (T1U)--V EIGENVALUES -- -0.27966 0.21458 1.18850 1.18850 1.18850 1 1 H 1S 0.25146 -0.15003 0.00000 0.00000 0.00000 2 2S 0.46192 -1.26436 0.00000 0.00000 0.00000 3 3S 0.41878 1.52366 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 1.00000 5 4PY 0.00000 0.00000 0.00000 1.00000 0.00000 6 4PZ 0.00000 0.00000 1.00000 0.00000 0.00000 6 (A1G)--V EIGENVALUES -- 2.06749 1 1 H 1S -1.53075 2 2S 1.92960 3 3S -0.85237 4 4PX 0.00000 5 4PY 0.00000 6 4PZ 0.00000 Beta Molecular Orbital Coefficients. 1 2 3 4 5 (A1G)--V (A1G)--V (T1U)--V (T1U)--V (T1U)--V EIGENVALUES -- -0.02091 0.40980 1.48093 1.48093 1.48093 1 1 H 1S 0.17132 0.11444 0.00000 0.00000 0.00000 2 2S 0.21934 1.44300 0.00000 0.00000 0.00000 3 3S 0.72504 -1.43946 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 1.00000 5 4PY 0.00000 0.00000 0.00000 1.00000 0.00000 6 4PZ 0.00000 0.00000 1.00000 0.00000 0.00000 6 (A1G)--V EIGENVALUES -- 2.45940 1 1 H 1S -1.54482 2 2S 1.84526 3 3S -0.79102 4 4PX 0.00000 5 4PY 0.00000 6 4PZ 0.00000 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.06323 2 2S 0.11615 0.21337 3 3S 0.10531 0.19344 0.17537 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 6 4PZ 0.00000 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 6 4PZ 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.06323 2 2S 0.08205 0.21337 3 3S 0.03935 0.15262 0.17537 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 6 4PZ 0.00000 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 H 1S 0.18463 0.18463 0.00000 0.18463 2 2S 0.44803 0.44803 0.00000 0.44803 3 3S 0.36734 0.36734 0.00000 0.36734 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 H 1.000000 Mulliken atomic charges: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 1 H 1.000000 Mulliken atomic spin densities: 1 1 H 1.000000 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3.1158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3970 YY= -1.3970 ZZ= -1.3970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8194 YYYY= -1.8194 ZZZZ= -1.8194 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6065 XXZZ= -0.6065 YYZZ= -0.6065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.979044777913D-01 KE= 4.985105385610D-01 Symmetry AG KE= 4.985105385610D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -0.27966 0.49851 2 (A1G)--V 0.21458 0.63835 3 (T1U)--V 1.18850 1.87500 4 (T1U)--V 1.18850 1.87500 5 (T1U)--V 1.18850 1.87500 6 (A1G)--V 2.06749 3.75677 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--V -0.02091 0.29866 2 (A1G)--V 0.40980 0.74549 3 (T1U)--V 1.48093 1.87500 4 (T1U)--V 1.48093 1.87500 5 (T1U)--V 1.48093 1.87500 6 (A1G)--V 2.45940 3.84948 Total kinetic energy from orbitals= 4.985105385610D-01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.29872 1335.24063 476.44704 445.38833 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 26 20:32:19 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l9999.exe) 1\1\GINC-DDCOPT107\SP\UPW91PW91\6-311G(d,p)\H1(2)\WSCHNEI1\26-Nov-2007 \0\\#P PW91PW91/6-311G(d,p) pop=regular\\H energy\\0,2\H\\Version=AM64 L-G03RevD.01\State=2-A1G\HF=-0.5011773\S2=0.75\S2-1=0.\S2A=0.75\RMSD=3 .909e-05\Thermal=0.\Dipole=0.,0.,0.\PG=OH [O(H1)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Nov 26 20:32:20 2007.