Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/buta-s-orient.com Output=/home/callan/cisbut/buta-s-orient.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2204233.cx1/Gau-25639.inp -scrdir=/tmp/pbs.2204233.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 25640. 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.02, 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.02 1-Mar-2006 10-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/buta/buta-s-orient.chk ------------ #p HF/sto-3g ------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Dec 10 15:30:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------- cis-butadiene, SP to find standard orientation ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77 0. -0.62594 C -0.77 0. -0.62594 C -1.4476 0. 0.5477 C 1.4476 0. 0.5477 H -1.305 0. -1.55259 H -2.5176 0. 0.5477 H 0.9126 0. 1.47434 H -0.9126 0. 1.47434 H 1.305 0. -1.55259 H 2.5176 0. 0.5477 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 10 15:30:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770000 0.000000 -0.625940 2 6 0 -0.770000 0.000000 -0.625940 3 6 0 -1.447600 0.000000 0.547698 4 6 0 1.447600 0.000000 0.547698 5 1 0 -1.305000 0.000000 -1.552587 6 1 0 -2.517600 0.000000 0.547698 7 1 0 0.912600 0.000000 1.474345 8 1 0 -0.912600 0.000000 1.474345 9 1 0 1.305000 0.000000 -1.552587 10 1 0 2.517600 0.000000 0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.355200 2.509019 2.895200 0.000000 5 H 2.272510 1.070000 2.105120 3.462370 0.000000 6 H 3.490808 2.105120 1.070000 3.965200 2.425200 7 H 2.105120 2.691159 2.535590 1.070000 3.752342 8 H 2.691159 2.105120 1.070000 2.535590 3.052261 9 H 1.070000 2.272510 3.462370 2.105120 2.610000 10 H 2.105120 3.490808 3.965200 1.070000 4.361590 6 7 8 9 10 6 H 0.000000 7 H 3.553160 0.000000 8 H 1.853294 1.825200 0.000000 9 H 4.361590 3.052261 3.752342 0.000000 10 H 5.035200 1.853294 3.553160 2.425200 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V 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 6 0 0.000000 0.770000 0.625940 2 6 0 0.000000 -0.770000 0.625940 3 6 0 0.000000 -1.447600 -0.547698 4 6 0 0.000000 1.447600 -0.547698 5 1 0 0.000000 -1.305000 1.552587 6 1 0 0.000000 -2.517600 -0.547698 7 1 0 0.000000 0.912600 -1.474345 8 1 0 0.000000 -0.912600 -1.474345 9 1 0 0.000000 1.305000 1.552587 10 1 0 0.000000 2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Leave Link 202 at Wed Dec 10 15:30:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915164587 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= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 10 15:30:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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. One-electron integral symmetry used in STVInt NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Leave Link 302 at Wed Dec 10 15:30:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 15:30:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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= -153.322386664546 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Dec 10 15:30:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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= 891493. IEnd= 19875 IEndB= 19875 NGot= 65536000 MDV= 65471678 LenX= 65471678 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= -152.914349298680 DIIS: error= 4.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -152.914349298680 IErMin= 1 ErrMin= 4.21D-02 ErrMax= 4.21D-02 EMaxC= 1.00D-01 BMatC= 8.55D-02 BMatP= 8.55D-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= 0.504 Goal= None Shift= 0.000 GapD= 0.504 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.48D-02 MaxDP=9.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.003089825006 Delta-E= -0.088740526326 Rises=F Damp=F DIIS: error= 5.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.003089825006 IErMin= 2 ErrMin= 5.93D-03 ErrMax= 5.93D-03 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 8.55D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.93D-02 Coeff-Com: -0.883D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.830D-03 0.100D+01 Gap= 0.509 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=1.08D-02 DE=-8.87D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.003839435847 Delta-E= -0.000749610840 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.003839435847 IErMin= 3 ErrMin= 3.40D-03 ErrMax= 3.40D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.56D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: -0.844D-02 0.248D+00 0.761D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.815D-02 0.239D+00 0.769D+00 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=6.00D-03 DE=-7.50D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.004029052401 Delta-E= -0.000189616554 Rises=F Damp=F DIIS: error= 9.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.004029052401 IErMin= 4 ErrMin= 9.90D-04 ErrMax= 9.90D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: -0.409D-03-0.493D-01 0.128D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.405D-03-0.488D-01 0.126D+00 0.923D+00 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=1.50D-03 DE=-1.90D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.004047549801 Delta-E= -0.000018497400 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.004047549801 IErMin= 5 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.361D-03 0.355D-02-0.671D-01-0.270D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.361D-03 0.354D-02-0.669D-01-0.270D+00 0.133D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=7.75D-04 DE=-1.85D-05 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.004047550 A.U. after 5 cycles Convg = 0.6477D-04 -V/T = 2.0073 S**2 = 0.0000 KE= 1.518878011649D+02 PE=-5.659316837623D+02 EE= 1.562483185889D+02 Leave Link 502 at Wed Dec 10 15:30:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.02938 -11.02905 -11.01249 -11.01242 -1.02264 Alpha occ. eigenvalues -- -0.93087 -0.78444 -0.68425 -0.63176 -0.55015 Alpha occ. eigenvalues -- -0.53104 -0.47092 -0.44276 -0.37835 -0.26317 Alpha virt. eigenvalues -- 0.24769 0.39724 0.61606 0.61861 0.64877 Alpha virt. eigenvalues -- 0.71866 0.76964 0.87268 0.89360 1.00987 Alpha virt. eigenvalues -- 1.05046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788046 0.391231 -0.026087 0.587586 -0.021484 0.001274 2 C 0.391231 4.788046 0.587586 -0.026087 0.393923 -0.025557 3 C -0.026087 0.587586 4.818530 -0.007994 -0.027630 0.395637 4 C 0.587586 -0.026087 -0.007994 4.818530 0.000951 0.000066 5 H -0.021484 0.393923 -0.027630 0.000951 0.594559 -0.004350 6 H 0.001274 -0.025557 0.395637 0.000066 -0.004350 0.591493 7 H -0.025978 -0.004385 -0.003304 0.396833 0.000038 0.000003 8 H -0.004385 -0.025978 0.396833 -0.003304 0.001953 -0.022530 9 H 0.393923 -0.021484 0.000951 -0.027630 -0.001702 -0.000025 10 H -0.025557 0.001274 0.000066 0.395637 -0.000025 0.000000 7 8 9 10 1 C -0.025978 -0.004385 0.393923 -0.025557 2 C -0.004385 -0.025978 -0.021484 0.001274 3 C -0.003304 0.396833 0.000951 0.000066 4 C 0.396833 -0.003304 -0.027630 0.395637 5 H 0.000038 0.001953 -0.001702 -0.000025 6 H 0.000003 -0.022530 -0.000025 0.000000 7 H 0.593902 -0.001931 0.001953 -0.022530 8 H -0.001931 0.593902 0.000038 0.000003 9 H 0.001953 0.000038 0.594559 -0.004350 10 H -0.022530 0.000003 -0.004350 0.591493 Mulliken atomic charges: 1 1 C -0.058568 2 C -0.058568 3 C -0.134589 4 C -0.134589 5 H 0.063768 6 H 0.063989 7 H 0.065399 8 H 0.065399 9 H 0.063768 10 H 0.063989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005200 2 C 0.005200 3 C -0.005200 4 C -0.005200 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0779 Tot= 0.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1715 YY= -22.5179 ZZ= -22.2205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8682 YY= 0.7854 ZZ= 1.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4691 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0683 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7852 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.3647 YYYY= -236.8736 ZZZZ= -98.0652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6132 XXZZ= -21.3921 YYZZ= -58.6114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915164587D+02 E-N=-5.659318658515D+02 KE= 1.518878011649D+02 Symmetry A1 KE= 7.427676154075D+01 Symmetry A2 KE= 2.728547886927D+00 Symmetry B1 KE= 2.347798714370D+00 Symmetry B2 KE= 7.253469302289D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 15:30:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-1-5-5\SP\RHF\STO-3G\C4H6\CALLAN\10-Dec-2008\0\\#p HF/sto- 3g\\cis-butadiene, SP to find standard orientation\\0,1\C,0,0.77,0.,-0 .62594007\C,0,-0.77,0.,-0.62594007\C,0,-1.4476,0.,0.54769756\C,0,1.447 6,0.,0.54769756\H,0,-1.305,0.,-1.55258725\H,0,-2.5176,0.,0.54769756\H, 0,0.9126,0.,1.47434474\H,0,-0.9126,0.,1.47434474\H,0,1.305,0.,-1.55258 725\H,0,2.5176,0.,0.54769756\\Version=AM64L-G03RevD.02\State=1-A1\HF=- 153.0040475\RMSD=6.477e-05\Thermal=0.\Dipole=0.,0.,-0.0306288\PG=C02V [SGV(C4H6)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 10 15:30:23 2008.