Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbut-hf.com Output=/home/callan/cisbut/cisbut-hf.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2193803.cx1/Gau-11998.inp -scrdir=/tmp/pbs.2193803.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 11999. 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 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbut-hf.chk ---------------- #p HF/sto-3g opt ---------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Dec 5 10:57:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------- butadiene optimisation ---------------------- 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 Fri Dec 5 10:57:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.3552 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(6,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D12 D(5,2,3,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:57:52 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 Fri Dec 5 10:57:52 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 Fri Dec 5 10:57:52 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 Fri Dec 5 10:57:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:57:52 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= -153.322386664545 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 Fri Dec 5 10:57:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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 Cycle 6 Pass 1 IDiag 1: E= -153.004048760075 Delta-E= -0.000001210274 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.004048760075 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.384D-03 0.222D-01 0.791D-01-0.472D+00 0.137D+01 Coeff: -0.123D-03-0.384D-03 0.222D-01 0.791D-01-0.472D+00 0.137D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=8.69D-05 DE=-1.21D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.004048774605 Delta-E= -0.000000014531 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.004048774605 IErMin= 7 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04 0.996D-04-0.531D-02-0.194D-01 0.115D+00-0.353D+00 Coeff-Com: 0.126D+01 Coeff: 0.291D-04 0.996D-04-0.531D-02-0.194D-01 0.115D+00-0.353D+00 Coeff: 0.126D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=2.00D-06 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.004048774630 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.004048774630 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04-0.396D-04 0.213D-02 0.756D-02-0.455D-01 0.141D+00 Coeff-Com: -0.551D+00 0.145D+01 Coeff: -0.115D-04-0.396D-04 0.213D-02 0.756D-02-0.455D-01 0.141D+00 Coeff: -0.551D+00 0.145D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=3.44D-07 DE=-2.44D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.004048774632 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.004048774632 IErMin= 9 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 5.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-05 0.930D-05-0.507D-03-0.182D-02 0.109D-01-0.345D-01 Coeff-Com: 0.139D+00-0.566D+00 0.145D+01 Coeff: 0.276D-05 0.930D-05-0.507D-03-0.182D-02 0.109D-01-0.345D-01 Coeff: 0.139D+00-0.566D+00 0.145D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.12D-07 DE=-1.76D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -153.004048774632 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -153.004048774632 IErMin=10 ErrMin= 3.40D-09 ErrMax= 3.40D-09 EMaxC= 1.00D-01 BMatC= 2.63D-16 BMatP= 3.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-06-0.661D-06 0.366D-04 0.131D-03-0.782D-03 0.259D-02 Coeff-Com: -0.103D-01 0.592D-01-0.247D+00 0.120D+01 Coeff: -0.201D-06-0.661D-06 0.366D-04 0.131D-03-0.782D-03 0.259D-02 Coeff: -0.103D-01 0.592D-01-0.247D+00 0.120D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.64D-09 MaxDP=1.03D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.004048775 A.U. after 10 cycles Convg = 0.1640D-08 -V/T = 2.0073 S**2 = 0.0000 KE= 1.518877748419D+02 PE=-5.659318679303D+02 EE= 1.562485278550D+02 Leave Link 502 at Fri Dec 5 10:57:53 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 -- -11.02935 -11.02902 -11.01248 -11.01241 -1.02263 Alpha occ. eigenvalues -- -0.93086 -0.78443 -0.68424 -0.63176 -0.55015 Alpha occ. eigenvalues -- -0.53104 -0.47091 -0.44274 -0.37832 -0.26318 Alpha virt. eigenvalues -- 0.24772 0.39724 0.61607 0.61862 0.64877 Alpha virt. eigenvalues -- 0.71866 0.76964 0.87269 0.89362 1.00988 Alpha virt. eigenvalues -- 1.05048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788044 0.391198 -0.026085 0.587610 -0.021485 0.001274 2 C 0.391198 4.788044 0.587610 -0.026085 0.393922 -0.025555 3 C -0.026085 0.587610 4.818526 -0.007993 -0.027630 0.395635 4 C 0.587610 -0.026085 -0.007993 4.818526 0.000951 0.000066 5 H -0.021485 0.393922 -0.027630 0.000951 0.594554 -0.004350 6 H 0.001274 -0.025555 0.395635 0.000066 -0.004350 0.591486 7 H -0.025975 -0.004386 -0.003304 0.396830 0.000038 0.000003 8 H -0.004386 -0.025975 0.396830 -0.003304 0.001953 -0.022530 9 H 0.393922 -0.021485 0.000951 -0.027630 -0.001702 -0.000025 10 H -0.025555 0.001274 0.000066 0.395635 -0.000025 0.000000 7 8 9 10 1 C -0.025975 -0.004386 0.393922 -0.025555 2 C -0.004386 -0.025975 -0.021485 0.001274 3 C -0.003304 0.396830 0.000951 0.000066 4 C 0.396830 -0.003304 -0.027630 0.395635 5 H 0.000038 0.001953 -0.001702 -0.000025 6 H 0.000003 -0.022530 -0.000025 0.000000 7 H 0.593905 -0.001930 0.001953 -0.022530 8 H -0.001930 0.593905 0.000038 0.000003 9 H 0.001953 0.000038 0.594554 -0.004350 10 H -0.022530 0.000003 -0.004350 0.591486 Mulliken atomic charges: 1 1 C -0.058563 2 C -0.058563 3 C -0.134605 4 C -0.134605 5 H 0.063776 6 H 0.063997 7 H 0.065395 8 H 0.065395 9 H 0.063776 10 H 0.063997 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005213 2 C 0.005213 3 C -0.005213 4 C -0.005213 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): = 295.0921 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= -22.5178 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= 0.4695 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0683 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7853 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.3646 YYYY= -236.8714 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= -21.3920 YYZZ= -58.6114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915164587D+02 E-N=-5.659318679282D+02 KE= 1.518877748419D+02 Symmetry A1 KE= 7.427672968039D+01 Symmetry A2 KE= 2.728561847020D+00 Symmetry B1 KE= 2.347804402830D+00 Symmetry B2 KE= 7.253467891168D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 10:57:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:57:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:57:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:57:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 3.26814119D-18-3.55271368D-15 3.06555988D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011546782 0.000000000 0.070443810 2 6 0.011546782 0.000000000 0.070443810 3 6 0.031707158 0.000000000 -0.072517480 4 6 -0.031707158 0.000000000 -0.072517480 5 1 -0.002348526 0.000000000 -0.013778385 6 1 -0.010083785 0.000000000 0.005885059 7 1 0.006769535 0.000000000 0.009966997 8 1 -0.006769535 0.000000000 0.009966997 9 1 0.002348526 0.000000000 -0.013778385 10 1 0.010083785 0.000000000 0.005885059 ------------------------------------------------------------------- Cartesian Forces: Max 0.072517480 RMS 0.028091079 Leave Link 716 at Fri Dec 5 10:57:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056500616 RMS 0.019158039 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.31285759D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.18175963 RMS(Int)= 0.01094174 Iteration 2 RMS(Cart)= 0.01352815 RMS(Int)= 0.00004240 Iteration 3 RMS(Cart)= 0.00006743 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02405 0.00000 -0.06953 -0.06953 2.84065 R2 2.56096 -0.05650 0.00000 -0.09082 -0.09082 2.47014 R3 2.02201 0.01311 0.00000 0.02975 0.02975 2.05175 R4 2.56096 -0.05650 0.00000 -0.09082 -0.09082 2.47014 R5 2.02201 0.01311 0.00000 0.02975 0.02975 2.05175 R6 2.02201 0.01008 0.00000 0.02289 0.02289 2.04489 R7 2.02201 0.00525 0.00000 0.01191 0.01191 2.03392 R8 2.02201 0.00525 0.00000 0.01191 0.01191 2.03392 R9 2.02201 0.01008 0.00000 0.02289 0.02289 2.04489 A1 2.09440 0.03637 0.00000 0.13221 0.13221 2.22660 A2 2.09440 -0.02309 0.00000 -0.08949 -0.08949 2.00490 A3 2.09440 -0.01328 0.00000 -0.04272 -0.04272 2.05168 A4 2.09440 0.03637 0.00000 0.13221 0.13221 2.22660 A5 2.09440 -0.02309 0.00000 -0.08949 -0.08949 2.00490 A6 2.09440 -0.01328 0.00000 -0.04272 -0.04272 2.05168 A7 2.09440 0.00062 0.00000 0.00297 0.00297 2.09736 A8 2.09440 0.01065 0.00000 0.05076 0.05076 2.14516 A9 2.09440 -0.01128 0.00000 -0.05373 -0.05373 2.04067 A10 2.09440 0.01065 0.00000 0.05076 0.05076 2.14516 A11 2.09440 0.00062 0.00000 0.00297 0.00297 2.09736 A12 2.09440 -0.01128 0.00000 -0.05373 -0.05373 2.04067 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056501 0.000450 NO RMS Force 0.019158 0.000300 NO Maximum Displacement 0.522553 0.001800 NO RMS Displacement 0.182663 0.001200 NO Predicted change in Energy=-1.794943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:57:54 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 0.751604 0.000000 -0.521339 2 6 0 -0.751604 0.000000 -0.521339 3 6 0 -1.548696 0.000000 0.514642 4 6 0 1.548696 0.000000 0.514642 5 1 0 -1.208268 0.000000 -1.506373 6 1 0 -2.621782 0.000000 0.375179 7 1 0 1.189123 0.000000 1.529104 8 1 0 -1.189123 0.000000 1.529104 9 1 0 1.208268 0.000000 -1.506373 10 1 0 2.621782 0.000000 0.375179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503209 0.000000 3 C 2.522824 1.307139 0.000000 4 C 1.307139 2.522824 3.097392 0.000000 5 H 2.193489 1.085741 2.049487 3.418385 0.000000 6 H 3.490484 2.073960 1.082111 4.172809 2.353351 7 H 2.096602 2.823250 2.919724 1.076301 3.868024 8 H 2.823250 2.096602 1.076301 2.919724 3.035537 9 H 1.085741 2.193489 3.418385 2.049487 2.416536 10 H 2.073960 3.490484 4.172809 1.082111 4.267262 6 7 8 9 10 6 H 0.000000 7 H 3.981776 0.000000 8 H 1.839580 2.378246 0.000000 9 H 4.267262 3.035537 3.868024 0.000000 10 H 5.243564 1.839580 3.981776 2.353351 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 0.751604 0.545188 2 6 0 0.000000 -0.751604 0.545188 3 6 0 0.000000 -1.548696 -0.490794 4 6 0 0.000000 1.548696 -0.490794 5 1 0 0.000000 -1.208268 1.530222 6 1 0 0.000000 -2.621782 -0.351330 7 1 0 0.000000 1.189123 -1.505255 8 1 0 0.000000 -1.189123 -1.505255 9 1 0 0.000000 1.208268 1.530222 10 1 0 0.000000 2.621782 -0.351330 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5188472 5.5677650 4.4640360 Leave Link 202 at Fri Dec 5 10:57:54 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 105.1014756014 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 Fri Dec 5 10:57:54 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 Fri Dec 5 10:57:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:57:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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. Generating alternative initial guess. 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= -153.332392612809 Leave Link 401 at Fri Dec 5 10:57:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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= -153.001897771280 DIIS: error= 1.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.001897771280 IErMin= 1 ErrMin= 1.81D-02 ErrMax= 1.81D-02 EMaxC= 1.00D-01 BMatC= 8.27D-03 BMatP= 8.27D-03 IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.67D-02 MaxDP=9.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -152.919604758337 Delta-E= 0.082293012943 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.24D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -153.001897771280 IErMin= 1 ErrMin= 1.81D-02 ErrMax= 4.24D-02 EMaxC= 1.00D+00 BMatC= 8.96D-02 BMatP= 8.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D+00 0.984D-01 Coeff: 0.902D+00 0.984D-01 Gap= 0.537 Goal= None Shift= 0.000 RMSDP=5.31D-03 MaxDP=2.96D-02 DE= 8.23D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.015832125241 Delta-E= -0.096227366904 Rises=F Damp=F DIIS: error= 4.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.015832125241 IErMin= 3 ErrMin= 4.84D-03 ErrMax= 4.84D-03 EMaxC= 1.00D+00 BMatC= 4.70D-04 BMatP= 8.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D+00-0.480D-02 0.130D+01 Coeff: -0.297D+00-0.480D-02 0.130D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=9.87D-03 DE=-9.62D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.016703268118 Delta-E= -0.000871142876 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.016703268118 IErMin= 4 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D+00 BMatC= 2.71D-06 BMatP= 4.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02-0.110D-02 0.129D-01 0.995D+00 Coeff: -0.732D-02-0.110D-02 0.129D-01 0.995D+00 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=8.94D-04 DE=-8.71D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.016707326602 Delta-E= -0.000004058485 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.016707326602 IErMin= 5 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D+00 BMatC= 6.55D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01 0.898D-04-0.821D-01 0.290D+00 0.774D+00 Coeff: 0.174D-01 0.898D-04-0.821D-01 0.290D+00 0.774D+00 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=2.14D-04 DE=-4.06D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.016708082868 Delta-E= -0.000000756265 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.016708082868 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D+00 BMatC= 9.39D-09 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-03 0.460D-04 0.496D-02-0.672D-01-0.112D+00 0.117D+01 Coeff: -0.816D-03 0.460D-04 0.496D-02-0.672D-01-0.112D+00 0.117D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=6.29D-05 DE=-7.56D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.016708110505 Delta-E= -0.000000027637 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.016708110505 IErMin= 7 ErrMin= 6.79D-06 ErrMax= 6.79D-06 EMaxC= 1.00D+00 BMatC= 8.96D-10 BMatP= 9.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-05-0.257D-04-0.403D-03 0.259D-01 0.841D-03-0.450D+00 Coeff-Com: 0.142D+01 Coeff: -0.452D-05-0.257D-04-0.403D-03 0.259D-01 0.841D-03-0.450D+00 Coeff: 0.142D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.48D-05 DE=-2.76D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.016708112357 Delta-E= -0.000000001852 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.016708112357 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D+00 BMatC= 2.53D-11 BMatP= 8.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04 0.749D-05-0.219D-04-0.586D-02-0.111D-02 0.121D+00 Coeff-Com: -0.493D+00 0.138D+01 Coeff: 0.258D-04 0.749D-05-0.219D-04-0.586D-02-0.111D-02 0.121D+00 Coeff: -0.493D+00 0.138D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=2.82D-06 DE=-1.85D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.016708112412 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.016708112412 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D+00 BMatC= 4.62D-13 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-05-0.153D-05 0.104D-04 0.116D-02-0.160D-03-0.234D-01 Coeff-Com: 0.109D+00-0.410D+00 0.132D+01 Coeff: -0.620D-05-0.153D-05 0.104D-04 0.116D-02-0.160D-03-0.234D-01 Coeff: 0.109D+00-0.410D+00 0.132D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=5.21D-07 DE=-5.46D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -153.016708112413 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -153.016708112413 IErMin=10 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D+00 BMatC= 6.98D-15 BMatP= 4.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-06 0.231D-06-0.206D-05-0.150D-03 0.338D-04 0.311D-02 Coeff-Com: -0.158D-01 0.719D-01-0.353D+00 0.129D+01 Coeff: 0.921D-06 0.231D-06-0.206D-05-0.150D-03 0.338D-04 0.311D-02 Coeff: -0.158D-01 0.719D-01-0.353D+00 0.129D+01 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=9.76D-08 DE=-1.42D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.016708112 A.U. after 10 cycles Convg = 0.9501D-08 -V/T = 2.0066 S**2 = 0.0000 KE= 1.520090860584D+02 PE=-5.665113926478D+02 EE= 1.563841228755D+02 Leave Link 502 at Fri Dec 5 10:57:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:57:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:57:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:57:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-2.06968899D-19 7.10542736D-15 1.96927483D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009738105 0.000000000 -0.011027789 2 6 0.009738105 0.000000000 -0.011027789 3 6 -0.004835254 0.000000000 0.003368686 4 6 0.004835254 0.000000000 0.003368686 5 1 0.003404994 0.000000000 -0.000515445 6 1 0.000611058 0.000000000 0.003381487 7 1 -0.000022340 0.000000000 0.004793061 8 1 0.000022340 0.000000000 0.004793061 9 1 -0.003404994 0.000000000 -0.000515445 10 1 -0.000611058 0.000000000 0.003381487 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027789 RMS 0.004455798 Leave Link 716 at Fri Dec 5 10:57:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011710950 RMS 0.004278994 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.05D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01487 0.01487 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15315 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.22000 0.26361 Eigenvalues --- 0.27726 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37742 0.53930 0.642151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21598608D-03. Quartic linear search produced a step of -0.11336. Iteration 1 RMS(Cart)= 0.03635020 RMS(Int)= 0.00040239 Iteration 2 RMS(Cart)= 0.00062228 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84065 -0.00894 0.00788 -0.03832 -0.03044 2.81022 R2 2.47014 0.01171 0.01030 0.00495 0.01525 2.48538 R3 2.05175 -0.00096 -0.00337 0.00232 -0.00105 2.05070 R4 2.47014 0.01171 0.01030 0.00495 0.01525 2.48538 R5 2.05175 -0.00096 -0.00337 0.00232 -0.00105 2.05070 R6 2.04489 -0.00104 -0.00259 0.00107 -0.00152 2.04337 R7 2.03392 0.00453 -0.00135 0.01258 0.01123 2.04515 R8 2.03392 0.00453 -0.00135 0.01258 0.01123 2.04515 R9 2.04489 -0.00104 -0.00259 0.00107 -0.00152 2.04337 A1 2.22660 -0.00617 -0.01499 -0.00479 -0.01978 2.20683 A2 2.00490 -0.00031 0.01014 -0.01969 -0.00954 1.99536 A3 2.05168 0.00648 0.00484 0.02448 0.02932 2.08100 A4 2.22660 -0.00617 -0.01499 -0.00479 -0.01978 2.20683 A5 2.00490 -0.00031 0.01014 -0.01969 -0.00954 1.99536 A6 2.05168 0.00648 0.00484 0.02448 0.02932 2.08100 A7 2.09736 0.00339 -0.00034 0.01909 0.01875 2.11612 A8 2.14516 -0.00009 -0.00575 0.00696 0.00121 2.14636 A9 2.04067 -0.00330 0.00609 -0.02605 -0.01996 2.02071 A10 2.14516 -0.00009 -0.00575 0.00696 0.00121 2.14636 A11 2.09736 0.00339 -0.00034 0.01909 0.01875 2.11612 A12 2.04067 -0.00330 0.00609 -0.02605 -0.01996 2.02071 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011711 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.084603 0.001800 NO RMS Displacement 0.036711 0.001200 NO Predicted change in Energy=-8.026010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:57:56 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 0.743551 0.000000 -0.541855 2 6 0 -0.743551 0.000000 -0.541855 3 6 0 -1.524793 0.000000 0.516179 4 6 0 1.524793 0.000000 0.516179 5 1 0 -1.190567 0.000000 -1.530694 6 1 0 -2.601654 0.000000 0.418228 7 1 0 1.144353 0.000000 1.529354 8 1 0 -1.144353 0.000000 1.529354 9 1 0 1.190567 0.000000 -1.530694 10 1 0 2.601654 0.000000 0.418228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487102 0.000000 3 C 2.502962 1.315209 0.000000 4 C 1.315209 2.502962 3.049586 0.000000 5 H 2.172238 1.085185 2.073981 3.400422 0.000000 6 H 3.480252 2.091484 1.081307 4.127609 2.406131 7 H 2.109632 2.802515 2.854972 1.082247 3.849123 8 H 2.802515 2.109632 1.082247 2.854972 3.060397 9 H 1.085185 2.172238 3.400422 2.073981 2.381135 10 H 2.091484 3.480252 4.127609 1.081307 4.263712 6 7 8 9 10 6 H 0.000000 7 H 3.907322 0.000000 8 H 1.832573 2.288706 0.000000 9 H 4.263712 3.060397 3.849123 0.000000 10 H 5.203308 1.832573 3.907322 2.406131 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 0.743551 0.559377 2 6 0 0.000000 -0.743551 0.559377 3 6 0 0.000000 -1.524793 -0.498657 4 6 0 0.000000 1.524793 -0.498657 5 1 0 0.000000 -1.190567 1.548216 6 1 0 0.000000 -2.601654 -0.400706 7 1 0 0.000000 1.144353 -1.511832 8 1 0 0.000000 -1.144353 -1.511832 9 1 0 0.000000 1.190567 1.548216 10 1 0 0.000000 2.601654 -0.400706 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7554956 5.7293696 4.5350513 Leave Link 202 at Fri Dec 5 10:57:56 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 105.3051246009 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 Fri Dec 5 10:57:56 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 Fri Dec 5 10:57:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:57:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. 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= -153.332876264628 Leave Link 401 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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= -153.016962818168 DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.016962818168 IErMin= 1 ErrMin= 3.02D-03 ErrMax= 3.02D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.529 Goal= None Shift= 0.000 GapD= 0.529 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.34D-04 MaxDP=5.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.017338569222 Delta-E= -0.000375751053 Rises=F Damp=F DIIS: error= 7.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.017338569222 IErMin= 2 ErrMin= 7.40D-04 ErrMax= 7.40D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 Coeff-Com: -0.289D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.287D+00 0.129D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=3.22D-04 MaxDP=2.12D-03 DE=-3.76D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.017371608134 Delta-E= -0.000033038912 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017371608134 IErMin= 3 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.952D-01 0.321D+00 0.774D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.949D-01 0.320D+00 0.775D+00 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=4.67D-04 DE=-3.30D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.017373089746 Delta-E= -0.000001481613 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.017373089746 IErMin= 4 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01-0.898D-01 0.763D-01 0.995D+00 Coeff: 0.182D-01-0.898D-01 0.763D-01 0.995D+00 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.01D-04 DE=-1.48D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.017373183636 Delta-E= -0.000000093890 Rises=F Damp=F DIIS: error= 9.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.017373183636 IErMin= 5 ErrMin= 9.17D-06 ErrMax= 9.17D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.198D-01-0.264D-01-0.344D+00 0.135D+01 Coeff: -0.347D-02 0.198D-01-0.264D-01-0.344D+00 0.135D+01 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=2.92D-05 DE=-9.39D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.017373187379 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.017373187379 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-03-0.481D-02 0.111D-01 0.796D-01-0.432D+00 0.135D+01 Coeff: 0.783D-03-0.481D-02 0.111D-01 0.796D-01-0.432D+00 0.135D+01 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=3.34D-06 DE=-3.74D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.017373187504 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.017373187504 IErMin= 7 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05 0.439D-05-0.190D-03-0.225D-02 0.300D-01-0.311D+00 Coeff-Com: 0.128D+01 Coeff: 0.461D-05 0.439D-05-0.190D-03-0.225D-02 0.300D-01-0.311D+00 Coeff: 0.128D+01 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=8.85D-07 DE=-1.25D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.017373187511 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.017373187511 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 8.48D-14 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.174D-03-0.190D-03-0.259D-02 0.730D-02 0.439D-01 Coeff-Com: -0.399D+00 0.135D+01 Coeff: -0.320D-04 0.174D-03-0.190D-03-0.259D-02 0.730D-02 0.439D-01 Coeff: -0.399D+00 0.135D+01 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=1.73D-07 DE=-6.76D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.017373187511 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.19D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -153.017373187511 IErMin= 9 ErrMin= 6.19D-09 ErrMax= 6.19D-09 EMaxC= 1.00D-01 BMatC= 5.37D-16 BMatP= 8.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-05-0.448D-04 0.552D-04 0.673D-03-0.218D-02-0.761D-02 Coeff-Com: 0.874D-01-0.351D+00 0.127D+01 Coeff: 0.812D-05-0.448D-04 0.552D-04 0.673D-03-0.218D-02-0.761D-02 Coeff: 0.874D-01-0.351D+00 0.127D+01 Gap= 0.528 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=2.26D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.017373188 A.U. after 9 cycles Convg = 0.2418D-08 -V/T = 2.0068 S**2 = 0.0000 KE= 1.519870138906D+02 PE=-5.669231737129D+02 EE= 1.566136620339D+02 Leave Link 502 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.12923234D-18 0.00000000D+00 1.39472797D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006118433 0.000000000 0.001103550 2 6 -0.006118433 0.000000000 0.001103550 3 6 0.000858509 0.000000000 -0.001458912 4 6 -0.000858509 0.000000000 -0.001458912 5 1 -0.000598249 0.000000000 0.001145469 6 1 -0.000058036 0.000000000 0.000470701 7 1 0.000155653 0.000000000 -0.001260809 8 1 -0.000155653 0.000000000 -0.001260809 9 1 0.000598249 0.000000000 0.001145469 10 1 0.000058036 0.000000000 0.000470701 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118433 RMS 0.001732576 Leave Link 716 at Fri Dec 5 10:57:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006071863 RMS 0.001327382 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.29D-01 RLast= 7.64D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01512 0.01512 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14554 0.16000 0.16000 Eigenvalues --- 0.16000 0.16113 0.16989 0.22000 0.24712 Eigenvalues --- 0.33660 0.37166 0.37230 0.37230 0.37230 Eigenvalues --- 0.37457 0.39266 0.53930 0.670031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.74139621D-05. Quartic linear search produced a step of -0.15490. Iteration 1 RMS(Cart)= 0.00658192 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 0.00607 0.00471 0.01051 0.01523 2.82545 R2 2.48538 -0.00219 -0.00236 0.00017 -0.00219 2.48319 R3 2.05070 -0.00080 0.00016 -0.00198 -0.00182 2.04888 R4 2.48538 -0.00219 -0.00236 0.00017 -0.00219 2.48319 R5 2.05070 -0.00080 0.00016 -0.00198 -0.00182 2.04888 R6 2.04337 0.00002 0.00024 -0.00030 -0.00007 2.04330 R7 2.04515 -0.00124 -0.00174 -0.00021 -0.00195 2.04320 R8 2.04515 -0.00124 -0.00174 -0.00021 -0.00195 2.04320 R9 2.04337 0.00002 0.00024 -0.00030 -0.00007 2.04330 A1 2.20683 -0.00039 0.00306 -0.00553 -0.00246 2.20436 A2 1.99536 0.00124 0.00148 0.00361 0.00508 2.00045 A3 2.08100 -0.00085 -0.00454 0.00192 -0.00262 2.07837 A4 2.20683 -0.00039 0.00306 -0.00553 -0.00246 2.20436 A5 1.99536 0.00124 0.00148 0.00361 0.00508 2.00045 A6 2.08100 -0.00085 -0.00454 0.00192 -0.00262 2.07837 A7 2.11612 0.00085 -0.00290 0.00854 0.00563 2.12175 A8 2.14636 -0.00073 -0.00019 -0.00319 -0.00338 2.14298 A9 2.02071 -0.00012 0.00309 -0.00535 -0.00226 2.01845 A10 2.14636 -0.00073 -0.00019 -0.00319 -0.00338 2.14298 A11 2.11612 0.00085 -0.00290 0.00854 0.00563 2.12175 A12 2.02071 -0.00012 0.00309 -0.00535 -0.00226 2.01845 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.016348 0.001800 NO RMS Displacement 0.006578 0.001200 NO Predicted change in Energy=-7.200701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:57:57 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 0.747581 0.000000 -0.544183 2 6 0 -0.747581 0.000000 -0.544183 3 6 0 -1.525527 0.000000 0.514837 4 6 0 1.525527 0.000000 0.514837 5 1 0 -1.199218 0.000000 -1.529862 6 1 0 -2.603109 0.000000 0.425613 7 1 0 1.139546 0.000000 1.524808 8 1 0 -1.139546 0.000000 1.524808 9 1 0 1.199218 0.000000 -1.529862 10 1 0 2.603109 0.000000 0.425613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495161 0.000000 3 C 2.507697 1.314049 0.000000 4 C 1.314049 2.507697 3.051055 0.000000 5 H 2.182107 1.084223 2.070573 3.406616 0.000000 6 H 3.488213 2.093679 1.081270 4.129601 2.407237 7 H 2.105792 2.800352 2.850028 1.081213 3.847184 8 H 2.800352 2.105792 1.081213 2.850028 3.055252 9 H 1.084223 2.182107 3.406616 2.070573 2.398437 10 H 2.093679 3.488213 4.129601 1.081270 4.275696 6 7 8 9 10 6 H 0.000000 7 H 3.900731 0.000000 8 H 1.830368 2.279092 0.000000 9 H 4.275696 3.055252 3.847184 0.000000 10 H 5.206219 1.830368 3.900731 2.407237 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 0.747581 0.560482 2 6 0 0.000000 -0.747581 0.560482 3 6 0 0.000000 -1.525527 -0.498538 4 6 0 0.000000 1.525527 -0.498538 5 1 0 0.000000 -1.199218 1.546161 6 1 0 0.000000 -2.603109 -0.409314 7 1 0 0.000000 1.139546 -1.508509 8 1 0 0.000000 -1.139546 -1.508509 9 1 0 0.000000 1.199218 1.546161 10 1 0 0.000000 2.603109 -0.409314 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7485058 5.7142892 4.5252951 Leave Link 202 at Fri Dec 5 10:57:58 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 105.2326236899 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 Fri Dec 5 10:57:58 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 Fri Dec 5 10:57:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:57:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Dec 5 10:57:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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= -153.017420218172 DIIS: error= 4.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.017420218172 IErMin= 1 ErrMin= 4.89D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=1.11D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.017440465575 Delta-E= -0.000020247403 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.017440465575 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.219D+00 0.122D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.219D+00 0.122D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=5.24D-04 DE=-2.02D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.017442316478 Delta-E= -0.000001850904 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017442316478 IErMin= 3 ErrMin= 9.58D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 9.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.345D+00 0.758D+00 Coeff: -0.103D+00 0.345D+00 0.758D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.33D-04 DE=-1.85D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.017442484961 Delta-E= -0.000000168483 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.017442484961 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-01-0.942D-01-0.322D-02 0.108D+01 Coeff: 0.172D-01-0.942D-01-0.322D-02 0.108D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=4.72D-05 DE=-1.68D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.017442492858 Delta-E= -0.000000007897 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.017442492858 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.247D-01-0.622D-02-0.374D+00 0.136D+01 Coeff: -0.385D-02 0.247D-01-0.622D-02-0.374D+00 0.136D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.04D-05 DE=-7.90D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.017442493103 Delta-E= -0.000000000245 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.017442493103 IErMin= 6 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.556D-02 0.351D-02 0.813D-01-0.366D+00 0.129D+01 Coeff: 0.828D-03-0.556D-02 0.351D-02 0.813D-01-0.366D+00 0.129D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=8.22D-07 DE=-2.45D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.017442493106 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.017442493106 IErMin= 7 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 6.87D-14 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.862D-03-0.321D-03-0.141D-01 0.692D-01-0.369D+00 Coeff-Com: 0.131D+01 Coeff: -0.127D-03 0.862D-03-0.321D-03-0.141D-01 0.692D-01-0.369D+00 Coeff: 0.131D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.24D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.017442493107 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.017442493107 IErMin= 8 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 4.18D-15 BMatP= 6.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.102D-03-0.709D-05-0.146D-02 0.385D-02 0.278D-01 Coeff-Com: -0.412D+00 0.138D+01 Coeff: -0.171D-04 0.102D-03-0.709D-05-0.146D-02 0.385D-02 0.278D-01 Coeff: -0.412D+00 0.138D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=3.81D-08 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.017442493 A.U. after 8 cycles Convg = 0.6556D-08 -V/T = 2.0068 S**2 = 0.0000 KE= 1.519847280517D+02 PE=-5.667746003929D+02 EE= 1.565398061582D+02 Leave Link 502 at Fri Dec 5 10:57:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:57:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:57:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:57:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.24264804D-18 8.88178420D-16 1.48812383D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027402 0.000000000 0.000531264 2 6 -0.000027402 0.000000000 0.000531264 3 6 0.000568072 0.000000000 -0.000035987 4 6 -0.000568072 0.000000000 -0.000035987 5 1 -0.000054637 0.000000000 -0.000131286 6 1 0.000025405 0.000000000 -0.000146380 7 1 -0.000010631 0.000000000 -0.000217611 8 1 0.000010631 0.000000000 -0.000217611 9 1 0.000054637 0.000000000 -0.000131286 10 1 -0.000025405 0.000000000 -0.000146380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568072 RMS 0.000215523 Leave Link 716 at Fri Dec 5 10:57:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000679996 RMS 0.000229202 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.62D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01507 0.01507 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14626 0.16000 0.16000 Eigenvalues --- 0.16000 0.16122 0.16891 0.22000 0.22841 Eigenvalues --- 0.35977 0.37142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37558 0.42038 0.53930 0.631631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.53184555D-06. Quartic linear search produced a step of -0.03110. Iteration 1 RMS(Cart)= 0.00252475 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82545 -0.00052 -0.00047 -0.00079 -0.00127 2.82418 R2 2.48319 -0.00068 0.00007 -0.00137 -0.00130 2.48190 R3 2.04888 0.00014 0.00006 0.00025 0.00031 2.04919 R4 2.48319 -0.00068 0.00007 -0.00137 -0.00130 2.48190 R5 2.04888 0.00014 0.00006 0.00025 0.00031 2.04919 R6 2.04330 -0.00001 0.00000 -0.00003 -0.00003 2.04327 R7 2.04320 -0.00020 0.00006 -0.00062 -0.00056 2.04264 R8 2.04320 -0.00020 0.00006 -0.00062 -0.00056 2.04264 R9 2.04330 -0.00001 0.00000 -0.00003 -0.00003 2.04327 A1 2.20436 -0.00033 0.00008 -0.00160 -0.00152 2.20284 A2 2.00045 0.00016 -0.00016 0.00098 0.00083 2.00127 A3 2.07837 0.00017 0.00008 0.00061 0.00069 2.07907 A4 2.20436 -0.00033 0.00008 -0.00160 -0.00152 2.20284 A5 2.00045 0.00016 -0.00016 0.00098 0.00083 2.00127 A6 2.07837 0.00017 0.00008 0.00061 0.00069 2.07907 A7 2.12175 -0.00014 -0.00018 -0.00042 -0.00060 2.12115 A8 2.14298 -0.00002 0.00011 -0.00032 -0.00022 2.14277 A9 2.01845 0.00016 0.00007 0.00075 0.00082 2.01927 A10 2.14298 -0.00002 0.00011 -0.00032 -0.00022 2.14277 A11 2.12175 -0.00014 -0.00018 -0.00042 -0.00060 2.12115 A12 2.01845 0.00016 0.00007 0.00075 0.00082 2.01927 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-2.336449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:57:59 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 0.747245 0.000000 -0.544614 2 6 0 -0.747245 0.000000 -0.544614 3 6 0 -1.523175 0.000000 0.515034 4 6 0 1.523175 0.000000 0.515034 5 1 0 -1.199764 0.000000 -1.530067 6 1 0 -2.600822 0.000000 0.426805 7 1 0 1.135544 0.000000 1.524054 8 1 0 -1.135544 0.000000 1.524054 9 1 0 1.199764 0.000000 -1.530067 10 1 0 2.600822 0.000000 0.426805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494491 0.000000 3 C 2.505526 1.313362 0.000000 4 C 1.313362 2.505526 3.046350 0.000000 5 H 2.182193 1.084385 2.070515 3.405413 0.000000 6 H 3.486146 2.092703 1.081253 4.124941 2.406722 7 H 2.104796 2.797193 2.843749 1.080916 3.844649 8 H 2.797193 2.104796 1.080916 2.843749 3.054797 9 H 1.084385 2.182193 3.405413 2.070515 2.399529 10 H 2.092703 3.486146 4.124941 1.081253 4.274788 6 7 8 9 10 6 H 0.000000 7 H 3.894148 0.000000 8 H 1.830572 2.271089 0.000000 9 H 4.274788 3.054797 3.844649 0.000000 10 H 5.201645 1.830572 3.894148 2.406722 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 0.747245 0.560835 2 6 0 0.000000 -0.747245 0.560835 3 6 0 0.000000 -1.523175 -0.498813 4 6 0 0.000000 1.523175 -0.498813 5 1 0 0.000000 -1.199764 1.546288 6 1 0 0.000000 -2.600822 -0.410585 7 1 0 0.000000 1.135544 -1.507834 8 1 0 0.000000 -1.135544 -1.507834 9 1 0 0.000000 1.199764 1.546288 10 1 0 0.000000 2.600822 -0.410585 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7346254 5.7287898 4.5337806 Leave Link 202 at Fri Dec 5 10:57:59 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 105.2924855655 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 Fri Dec 5 10:57:59 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 Fri Dec 5 10:57:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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= -153.017442078642 DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.017442078642 IErMin= 1 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 9.38D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=2.75D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.017443550758 Delta-E= -0.000001472116 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.017443550758 IErMin= 2 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 9.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D+00 0.132D+01 Coeff: -0.319D+00 0.132D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.05D-04 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.017443665673 Delta-E= -0.000000114915 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017443665673 IErMin= 3 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.117D+00 0.110D+01 Coeff: 0.200D-01-0.117D+00 0.110D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=6.45D-06 DE=-1.15D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.017443666104 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.017443666104 IErMin= 4 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-02-0.318D-01 0.150D+00 0.875D+00 Coeff: 0.648D-02-0.318D-01 0.150D+00 0.875D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=2.71D-06 DE=-4.30D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.017443666130 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.017443666130 IErMin= 5 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.111D-01-0.126D+00 0.191D+00 0.925D+00 Coeff: -0.177D-02 0.111D-01-0.126D+00 0.191D+00 0.925D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=6.29D-07 DE=-2.63D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.017443666134 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.017443666134 IErMin= 6 ErrMin= 9.17D-08 ErrMax= 9.17D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 3.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.132D-02 0.232D-01-0.434D-01-0.373D+00 0.139D+01 Coeff: 0.154D-03-0.132D-02 0.232D-01-0.434D-01-0.373D+00 0.139D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.27D-07 DE=-4.32D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.017443666135 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.017443666135 IErMin= 7 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 8.56D-15 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-04-0.372D-03 0.202D-02 0.831D-02 0.673D-02-0.344D+00 Coeff-Com: 0.133D+01 Coeff: 0.730D-04-0.372D-03 0.202D-02 0.831D-02 0.673D-02-0.344D+00 Coeff: 0.133D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=5.41D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.017443666 A.U. after 7 cycles Convg = 0.9378D-08 -V/T = 2.0068 S**2 = 0.0000 KE= 1.519890721862D+02 PE=-5.668956966819D+02 EE= 1.565966952640D+02 Leave Link 502 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.26547714D-18-7.99360578D-15 1.50491092D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121669 0.000000000 -0.000434002 2 6 0.000121669 0.000000000 -0.000434002 3 6 -0.000362462 0.000000000 0.000381184 4 6 0.000362462 0.000000000 0.000381184 5 1 0.000008545 0.000000000 0.000027867 6 1 0.000006226 0.000000000 -0.000006611 7 1 0.000009900 0.000000000 0.000031562 8 1 -0.000009900 0.000000000 0.000031562 9 1 -0.000008545 0.000000000 0.000027867 10 1 -0.000006226 0.000000000 -0.000006611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434002 RMS 0.000179233 Leave Link 716 at Fri Dec 5 10:58:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543990 RMS 0.000145885 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 5.02D-01 RLast= 3.86D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01507 0.01507 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14266 0.16000 0.16000 Eigenvalues --- 0.16000 0.16147 0.16959 0.22000 0.23925 Eigenvalues --- 0.36287 0.36899 0.37230 0.37230 0.37230 Eigenvalues --- 0.37471 0.45165 0.53930 0.856081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.77362795D-07. Quartic linear search produced a step of -0.33248. Iteration 1 RMS(Cart)= 0.00083213 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82418 0.00024 0.00042 -0.00002 0.00040 2.82458 R2 2.48190 0.00054 0.00043 0.00019 0.00063 2.48252 R3 2.04919 -0.00003 -0.00010 0.00008 -0.00002 2.04917 R4 2.48190 0.00054 0.00043 0.00019 0.00063 2.48252 R5 2.04919 -0.00003 -0.00010 0.00008 -0.00002 2.04917 R6 2.04327 -0.00001 0.00001 -0.00002 -0.00001 2.04326 R7 2.04264 0.00003 0.00019 -0.00017 0.00001 2.04265 R8 2.04264 0.00003 0.00019 -0.00017 0.00001 2.04265 R9 2.04327 -0.00001 0.00001 -0.00002 -0.00001 2.04326 A1 2.20284 0.00013 0.00051 -0.00010 0.00040 2.20325 A2 2.00127 -0.00006 -0.00027 0.00010 -0.00017 2.00110 A3 2.07907 -0.00007 -0.00023 0.00000 -0.00023 2.07884 A4 2.20284 0.00013 0.00051 -0.00010 0.00040 2.20325 A5 2.00127 -0.00006 -0.00027 0.00010 -0.00017 2.00110 A6 2.07907 -0.00007 -0.00023 0.00000 -0.00023 2.07884 A7 2.12115 -0.00002 0.00020 -0.00045 -0.00025 2.12090 A8 2.14277 0.00003 0.00007 0.00009 0.00017 2.14293 A9 2.01927 -0.00001 -0.00027 0.00036 0.00009 2.01936 A10 2.14277 0.00003 0.00007 0.00009 0.00017 2.14293 A11 2.12115 -0.00002 0.00020 -0.00045 -0.00025 2.12090 A12 2.01927 -0.00001 -0.00027 0.00036 0.00009 2.01936 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-4.773358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 10:58:00 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 0.747352 0.000000 -0.544477 2 6 0 -0.747352 0.000000 -0.544477 3 6 0 -1.523905 0.000000 0.515125 4 6 0 1.523905 0.000000 0.515125 5 1 0 -1.199698 0.000000 -1.529998 6 1 0 -2.601488 0.000000 0.426189 7 1 0 1.136846 0.000000 1.524373 8 1 0 -1.136846 0.000000 1.524373 9 1 0 1.199698 0.000000 -1.529998 10 1 0 2.601488 0.000000 0.426189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.506265 1.313694 0.000000 4 C 1.313694 2.506265 3.047810 0.000000 5 H 2.182260 1.084374 2.070661 3.405957 0.000000 6 H 3.486678 2.092848 1.081247 4.126352 2.406591 7 H 2.105195 2.798275 2.845730 1.080924 3.845597 8 H 2.798275 2.105195 1.080924 2.845730 3.055017 9 H 1.084374 2.182260 3.405957 2.070661 2.399397 10 H 2.092848 3.486678 4.126352 1.081247 4.275007 6 7 8 9 10 6 H 0.000000 7 H 3.896300 0.000000 8 H 1.830624 2.273692 0.000000 9 H 4.275007 3.055017 3.845597 0.000000 10 H 5.202977 1.830624 3.896300 2.406591 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 0.747352 0.560774 2 6 0 0.000000 -0.747352 0.560774 3 6 0 0.000000 -1.523905 -0.498828 4 6 0 0.000000 1.523905 -0.498828 5 1 0 0.000000 -1.199698 1.546294 6 1 0 0.000000 -2.601488 -0.409892 7 1 0 0.000000 1.136846 -1.508076 8 1 0 0.000000 -1.136846 -1.508076 9 1 0 0.000000 1.199698 1.546294 10 1 0 0.000000 2.601488 -0.409892 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7354533 5.7242572 4.5309773 Leave Link 202 at Fri Dec 5 10:58:01 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 105.2707641475 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 Fri Dec 5 10:58:01 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 Fri Dec 5 10:58:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 10:58:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Dec 5 10:58:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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= -153.017443944080 DIIS: error= 6.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.017443944080 IErMin= 1 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.14D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.017444117035 Delta-E= -0.000000172955 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.017444117035 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D+00 0.132D+01 Coeff: -0.318D+00 0.132D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=4.39D-05 DE=-1.73D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.017444130979 Delta-E= -0.000000013944 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017444130979 IErMin= 3 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 7.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-01 0.860D-01 0.945D+00 Coeff: -0.309D-01 0.860D-01 0.945D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=4.63D-06 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.017444131085 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.017444131085 IErMin= 4 ErrMin= 7.68D-07 ErrMax= 7.68D-07 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 8.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.613D-01 0.277D+00 0.773D+00 Coeff: 0.117D-01-0.613D-01 0.277D+00 0.773D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.36D-06 DE=-1.07D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.017444131104 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.017444131104 IErMin= 5 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.918D-02-0.732D-01-0.150D+00 0.122D+01 Coeff: -0.142D-02 0.918D-02-0.732D-01-0.150D+00 0.122D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.25D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.017444131104 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.86D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.017444131104 IErMin= 6 ErrMin= 6.86D-09 ErrMax= 6.86D-09 EMaxC= 1.00D-01 BMatC= 1.66D-15 BMatP= 1.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-05-0.118D-03 0.388D-02 0.204D-02-0.128D+00 0.112D+01 Coeff: -0.557D-05-0.118D-03 0.388D-02 0.204D-02-0.128D+00 0.112D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=1.51D-08 DE=-7.39D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.017444131 A.U. after 6 cycles Convg = 0.3320D-08 -V/T = 2.0068 S**2 = 0.0000 KE= 1.519873851449D+02 PE=-5.668519244972D+02 EE= 1.565763310736D+02 Leave Link 502 at Fri Dec 5 10:58:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 10:58:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Dec 5 10:58:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Dec 5 10:58:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.23564256D-18-7.10542736D-15 1.50626143D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004329 0.000000000 0.000001403 2 6 0.000004329 0.000000000 0.000001403 3 6 -0.000004526 0.000000000 -0.000041267 4 6 0.000004526 0.000000000 -0.000041267 5 1 0.000004707 0.000000000 0.000012948 6 1 -0.000002351 0.000000000 0.000002912 7 1 -0.000010771 0.000000000 0.000024004 8 1 0.000010771 0.000000000 0.000024004 9 1 -0.000004707 0.000000000 0.000012948 10 1 0.000002351 0.000000000 0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041267 RMS 0.000013267 Leave Link 716 at Fri Dec 5 10:58:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026269 RMS 0.000008572 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 9.74D-01 RLast= 1.28D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01507 0.01507 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14109 0.16000 0.16000 Eigenvalues --- 0.16000 0.16162 0.17038 0.22000 0.23733 Eigenvalues --- 0.36210 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37991 0.45735 0.53930 0.870311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.02372. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82458 -0.00001 -0.00001 -0.00002 -0.00003 2.82455 R2 2.48252 -0.00001 -0.00001 0.00000 -0.00002 2.48250 R3 2.04917 -0.00001 0.00000 -0.00004 -0.00004 2.04913 R4 2.48252 -0.00001 -0.00001 0.00000 -0.00002 2.48250 R5 2.04917 -0.00001 0.00000 -0.00004 -0.00004 2.04913 R6 2.04326 0.00000 0.00000 0.00001 0.00001 2.04327 R7 2.04265 0.00003 0.00000 0.00007 0.00007 2.04272 R8 2.04265 0.00003 0.00000 0.00007 0.00007 2.04272 R9 2.04326 0.00000 0.00000 0.00001 0.00001 2.04327 A1 2.20325 0.00000 -0.00001 0.00003 0.00002 2.20326 A2 2.00110 0.00000 0.00000 -0.00001 0.00000 2.00110 A3 2.07884 0.00000 0.00001 -0.00002 -0.00002 2.07882 A4 2.20325 0.00000 -0.00001 0.00003 0.00002 2.20326 A5 2.00110 0.00000 0.00000 -0.00001 0.00000 2.00110 A6 2.07884 0.00000 0.00001 -0.00002 -0.00002 2.07882 A7 2.12090 0.00001 0.00001 0.00003 0.00004 2.12094 A8 2.14293 0.00000 0.00000 -0.00002 -0.00002 2.14291 A9 2.01936 0.00000 0.00000 -0.00001 -0.00001 2.01934 A10 2.14293 0.00000 0.00000 -0.00002 -0.00002 2.14291 A11 2.12090 0.00001 0.00001 0.00003 0.00004 2.12094 A12 2.01936 0.00000 0.00000 -0.00001 -0.00001 2.01934 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.162824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4947 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3137 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3137 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0812 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0809 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0809 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.2366 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.6547 -DE/DX = 0.0 ! ! A3 A(4,1,9) 119.1086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2366 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.6547 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.1086 -DE/DX = 0.0 ! ! A7 A(2,3,6) 121.5186 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.7809 -DE/DX = 0.0 ! ! A9 A(6,3,8) 115.7005 -DE/DX = 0.0 ! ! A10 A(1,4,7) 122.7809 -DE/DX = 0.0 ! ! A11 A(1,4,10) 121.5186 -DE/DX = 0.0 ! ! A12 A(7,4,10) 115.7005 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.161 Angstoms. Leave Link 103 at Fri Dec 5 10:58:02 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 0.747352 0.000000 -0.544477 2 6 0 -0.747352 0.000000 -0.544477 3 6 0 -1.523905 0.000000 0.515125 4 6 0 1.523905 0.000000 0.515125 5 1 0 -1.199698 0.000000 -1.529998 6 1 0 -2.601488 0.000000 0.426189 7 1 0 1.136846 0.000000 1.524373 8 1 0 -1.136846 0.000000 1.524373 9 1 0 1.199698 0.000000 -1.529998 10 1 0 2.601488 0.000000 0.426189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.506265 1.313694 0.000000 4 C 1.313694 2.506265 3.047810 0.000000 5 H 2.182260 1.084374 2.070661 3.405957 0.000000 6 H 3.486678 2.092848 1.081247 4.126352 2.406591 7 H 2.105195 2.798275 2.845730 1.080924 3.845597 8 H 2.798275 2.105195 1.080924 2.845730 3.055017 9 H 1.084374 2.182260 3.405957 2.070661 2.399397 10 H 2.092848 3.486678 4.126352 1.081247 4.275007 6 7 8 9 10 6 H 0.000000 7 H 3.896300 0.000000 8 H 1.830624 2.273692 0.000000 9 H 4.275007 3.055017 3.845597 0.000000 10 H 5.202977 1.830624 3.896300 2.406591 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 0.747352 0.560774 2 6 0 0.000000 -0.747352 0.560774 3 6 0 0.000000 -1.523905 -0.498828 4 6 0 0.000000 1.523905 -0.498828 5 1 0 0.000000 -1.199698 1.546294 6 1 0 0.000000 -2.601488 -0.409892 7 1 0 0.000000 1.136846 -1.508076 8 1 0 0.000000 -1.136846 -1.508076 9 1 0 0.000000 1.199698 1.546294 10 1 0 0.000000 2.601488 -0.409892 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7354533 5.7242572 4.5309773 Leave Link 202 at Fri Dec 5 10:58:03 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) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.03150 -11.03126 -11.01815 -11.01811 -1.03455 Alpha occ. eigenvalues -- -0.94632 -0.78835 -0.68103 -0.62810 -0.56030 Alpha occ. eigenvalues -- -0.53958 -0.46776 -0.43719 -0.39658 -0.27713 Alpha virt. eigenvalues -- 0.25405 0.42252 0.59681 0.61057 0.67193 Alpha virt. eigenvalues -- 0.72376 0.74410 0.86050 0.95575 1.00388 Alpha virt. eigenvalues -- 1.11739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.766000 0.401018 -0.025109 0.602977 -0.026404 0.001371 2 C 0.401018 4.766000 0.602977 -0.025109 0.393712 -0.025514 3 C -0.025109 0.602977 4.797225 -0.004044 -0.029555 0.394264 4 C 0.602977 -0.025109 -0.004044 4.797225 0.001193 0.000009 5 H -0.026404 0.393712 -0.029555 0.001193 0.607215 -0.005509 6 H 0.001371 -0.025514 0.394264 0.000009 -0.005509 0.595685 7 H -0.025298 -0.003762 -0.000385 0.392174 0.000022 -0.000017 8 H -0.003762 -0.025298 0.392174 -0.000385 0.002157 -0.024503 9 H 0.393712 -0.026404 0.001193 -0.029555 -0.003720 -0.000032 10 H -0.025514 0.001371 0.000009 0.394264 -0.000032 0.000001 7 8 9 10 1 C -0.025298 -0.003762 0.393712 -0.025514 2 C -0.003762 -0.025298 -0.026404 0.001371 3 C -0.000385 0.392174 0.001193 0.000009 4 C 0.392174 -0.000385 -0.029555 0.394264 5 H 0.000022 0.002157 -0.003720 -0.000032 6 H -0.000017 -0.024503 -0.000032 0.000001 7 H 0.597186 -0.000142 0.002157 -0.024503 8 H -0.000142 0.597186 0.000022 -0.000017 9 H 0.002157 0.000022 0.607215 -0.005509 10 H -0.024503 -0.000017 -0.005509 0.595685 Mulliken atomic charges: 1 1 C -0.058989 2 C -0.058989 3 C -0.128748 4 C -0.128748 5 H 0.060922 6 H 0.064246 7 H 0.062569 8 H 0.062569 9 H 0.060922 10 H 0.064246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001933 2 C 0.001933 3 C -0.001933 4 C -0.001933 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): = 301.8113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0383 Tot= 0.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1382 YY= -22.4390 ZZ= -22.1692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8894 YY= 0.8098 ZZ= 1.0796 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1436 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0638 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3421 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.3283 YYYY= -252.1785 ZZZZ= -88.8130 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5055 XXZZ= -20.0454 YYZZ= -60.5201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.052707641475D+02 E-N=-5.668519244474D+02 KE= 1.519873851449D+02 Symmetry A1 KE= 7.445992542040D+01 Symmetry A2 KE= 2.714607527098D+00 Symmetry B1 KE= 2.331579980125D+00 Symmetry B2 KE= 7.248127221731D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 10:58:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-5-4-8\FOpt\RHF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p HF/st o-3g opt\\butadiene optimisation\\0,1\C,0.7473522625,0.,-0.5444770001\ C,-0.7473522625,0.,-0.5444770001\C,-1.5239049926,0.,0.5151250518\C,1.5 239049926,0.,0.5151250518\H,-1.1996982698,0.,-1.5299976019\H,-2.601488 351,0.,0.4261889387\H,1.1368460394,0.,1.5243731515\H,-1.1368460394,0., 1.5243731515\H,1.1996982698,0.,-1.5299976019\H,2.601488351,0.,0.426188 9387\\Version=AM64L-G03RevD.02\State=1-A1\HF=-153.0174441\RMSD=3.320e- 09\RMSF=1.327e-05\Thermal=0.\Dipole=0.,0.,-0.0150626\PG=C02V [SGV(C4H6 )]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 10:58:03 2008.