Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/tutorialfiles/butadiene.com Output=/home/callan/butadiene/tutorialfiles/butadiene.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2191458.cx1/Gau-23423.inp -scrdir=/tmp/pbs.2191458.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 23424. 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 3-Dec-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/tutorialfiles/butadiene.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 Wed Dec 3 11:53:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ------------------------- butadiene HF optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.9442 -0.24159 -0.0177 C -8.48374 -0.27909 -0.01967 C -9.13257 -1.46888 -0.01671 C -6.29538 0.94819 -0.02065 H -9.04115 0.63425 -0.02338 H -10.20225 -1.49493 -0.01809 H -6.85278 1.86153 -0.02435 H -8.57517 -2.38222 -0.013 H -6.3868 -1.15493 -0.01399 H -5.2257 0.97425 -0.01927 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 3 11:53:11 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) -179.9998 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 0.0002 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0001 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 179.9999 estimate D2E/DX2 ! ! D7 D(9,1,4,7) -179.9999 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) -179.9999 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 Wed Dec 3 11:53:12 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 -6.944202 -0.241591 -0.017695 2 6 0 -8.483744 -0.279092 -0.019672 3 6 0 -9.132569 -1.468875 -0.016714 4 6 0 -6.295378 0.948193 -0.020649 5 1 0 -9.041146 0.634248 -0.023380 6 1 0 -10.202251 -1.494931 -0.018087 7 1 0 -6.852780 1.861532 -0.024355 8 1 0 -8.575167 -2.382215 -0.013004 9 1 0 -6.386801 -1.154931 -0.013988 10 1 0 -5.225696 0.974248 -0.019275 --------------------------------------------------------------------- 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 3.727182 0.000000 5 H 2.272510 1.070000 2.105120 2.763659 0.000000 6 H 3.490808 2.105120 1.070000 4.607875 2.425200 7 H 2.105120 2.691159 4.035977 1.070000 2.509019 8 H 2.691159 2.105120 1.070000 4.035977 3.052261 9 H 1.070000 2.272510 2.763659 2.105120 3.201062 10 H 2.105120 3.490808 4.607875 1.070000 3.830571 6 7 8 9 10 6 H 0.000000 7 H 4.741818 0.000000 8 H 1.853294 4.579972 0.000000 9 H 3.830571 3.052261 2.509019 0.000000 10 H 5.555442 1.853294 4.741818 2.425200 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360181 -0.680566 -0.000001 2 6 0 0.360181 0.680566 -0.000001 3 6 0 -0.360181 1.828453 0.000000 4 6 0 0.360181 -1.828453 0.000000 5 1 0 1.429455 0.719971 -0.000002 6 1 0 0.140330 2.774174 0.000000 7 1 0 1.429455 -1.789048 0.000003 8 1 0 -1.429455 1.789048 0.000003 9 1 0 -1.429455 -0.719971 -0.000002 10 1 0 -0.140330 -2.774174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.7833697 4.3628860 3.9217174 Leave Link 202 at Wed Dec 3 11:53:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 13 symmetry adapted basis functions of B 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 102.5091104432 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 11:53:13 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= 13 13 NBsUse= 26 1.00D-06 NBFU= 13 13 Leave Link 302 at Wed Dec 3 11:53:13 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 11:53:13 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= -153.326128719102 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Dec 3 11:53:14 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= 891465. IEnd= 19847 IEndB= 19847 NGot= 65536000 MDV= 65471706 LenX= 65471706 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= -152.920168256958 DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -152.920168256958 IErMin= 1 ErrMin= 4.64D-02 ErrMax= 4.64D-02 EMaxC= 1.00D-01 BMatC= 8.44D-02 BMatP= 8.44D-02 IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.505 Goal= None Shift= 0.000 GapD= 0.505 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-02 MaxDP=9.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.009187333683 Delta-E= -0.089019076725 Rises=F Damp=F DIIS: error= 5.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.009187333683 IErMin= 2 ErrMin= 5.46D-03 ErrMax= 5.46D-03 EMaxC= 1.00D-01 BMatC= 6.15D-04 BMatP= 8.44D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.46D-02 Coeff-Com: -0.167D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.158D-01 0.102D+01 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=8.59D-03 DE=-8.90D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.009809753908 Delta-E= -0.000622420225 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.009809753908 IErMin= 3 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 6.15D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: -0.779D-02 0.162D+00 0.846D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D-02 0.158D+00 0.850D+00 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=4.19D-03 DE=-6.22D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.009905972930 Delta-E= -0.000096219022 Rises=F Damp=F DIIS: error= 8.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.009905972930 IErMin= 4 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 8.58D-06 BMatP= 6.66D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: 0.530D-03-0.587D-01 0.170D+00 0.888D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.526D-03-0.582D-01 0.169D+00 0.889D+00 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=1.41D-03 DE=-9.62D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.009920873201 Delta-E= -0.000014900272 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.009920873201 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 8.58D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.180D-03 0.394D-02-0.786D-01-0.202D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D-03 0.394D-02-0.785D-01-0.202D+00 0.128D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=6.62D-04 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.009921742548 Delta-E= -0.000000869347 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.009921742548 IErMin= 6 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04-0.574D-03 0.252D-01 0.520D-01-0.416D+00 0.134D+01 Coeff: -0.683D-04-0.574D-03 0.252D-01 0.520D-01-0.416D+00 0.134D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=5.04D-05 DE=-8.69D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.009921749213 Delta-E= -0.000000006665 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.009921749213 IErMin= 7 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-04 0.262D-03-0.113D-01-0.255D-01 0.196D+00-0.656D+00 Coeff-Com: 0.150D+01 Coeff: 0.313D-04 0.262D-03-0.113D-01-0.255D-01 0.196D+00-0.656D+00 Coeff: 0.150D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=3.95D-06 DE=-6.67D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.009921749329 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.009921749329 IErMin= 8 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04-0.106D-03 0.454D-02 0.991D-02-0.773D-01 0.264D+00 Coeff-Com: -0.764D+00 0.156D+01 Coeff: -0.123D-04-0.106D-03 0.454D-02 0.991D-02-0.773D-01 0.264D+00 Coeff: -0.764D+00 0.156D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.10D-06 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.009921749336 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.009921749336 IErMin= 9 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 7.14D-15 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-05 0.157D-04-0.682D-03-0.149D-02 0.116D-01-0.402D-01 Coeff-Com: 0.119D+00-0.280D+00 0.119D+01 Coeff: 0.186D-05 0.157D-04-0.682D-03-0.149D-02 0.116D-01-0.402D-01 Coeff: 0.119D+00-0.280D+00 0.119D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=5.06D-08 DE=-7.16D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.009921749 A.U. after 9 cycles Convg = 0.8327D-08 -V/T = 2.0075 S**2 = 0.0000 KE= 1.518690253394D+02 PE=-5.613508902332D+02 EE= 1.539628327013D+02 Leave Link 502 at Wed Dec 3 11:53:15 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.03024 -11.02992 -11.01316 -11.01315 -1.01838 Alpha occ. eigenvalues -- -0.94050 -0.76223 -0.71463 -0.59346 -0.58431 Alpha occ. eigenvalues -- -0.50543 -0.49195 -0.43806 -0.37906 -0.26361 Alpha virt. eigenvalues -- 0.24976 0.39466 0.60390 0.64203 0.69415 Alpha virt. eigenvalues -- 0.69614 0.71012 0.88768 0.90682 0.98743 Alpha virt. eigenvalues -- 1.03958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.787250 0.393791 -0.027886 0.584918 -0.020834 0.001321 2 C 0.393791 4.787250 0.584918 -0.027886 0.394048 -0.025729 3 C -0.027886 0.584918 4.818035 0.000635 -0.027626 0.395297 4 C 0.584918 -0.027886 0.000635 4.818035 -0.002237 -0.000019 5 H -0.020834 0.394048 -0.027626 -0.002237 0.591936 -0.004322 6 H 0.001321 -0.025729 0.395297 -0.000019 -0.004322 0.592595 7 H -0.026368 -0.004645 0.000041 0.395512 0.000492 -0.000002 8 H -0.004645 -0.026368 0.395512 0.000041 0.001946 -0.022560 9 H 0.394048 -0.020834 -0.002237 -0.027626 0.001092 0.000001 10 H -0.025729 0.001321 -0.000019 0.395297 0.000001 0.000000 7 8 9 10 1 C -0.026368 -0.004645 0.394048 -0.025729 2 C -0.004645 -0.026368 -0.020834 0.001321 3 C 0.000041 0.395512 -0.002237 -0.000019 4 C 0.395512 0.000041 -0.027626 0.395297 5 H 0.000492 0.001946 0.001092 0.000001 6 H -0.000002 -0.022560 0.000001 0.000000 7 H 0.591965 0.000001 0.001946 -0.022560 8 H 0.000001 0.591965 0.000492 -0.000002 9 H 0.001946 0.000492 0.591936 -0.004322 10 H -0.022560 -0.000002 -0.004322 0.592595 Mulliken atomic charges: 1 1 C -0.055867 2 C -0.055867 3 C -0.136670 4 C -0.136670 5 H 0.065503 6 H 0.063416 7 H 0.063617 8 H 0.063617 9 H 0.065503 10 H 0.063416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009637 2 C 0.009637 3 C -0.009637 4 C -0.009637 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): = 337.1541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0032 YY= -22.8350 ZZ= -25.1895 XY= 0.2733 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3394 YY= 0.5075 ZZ= -1.8469 XY= 0.2733 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.0196 YYYY= -327.1844 ZZZZ= -20.3934 XXXY= 15.7930 XXXZ= 0.0000 YYYX= 22.4624 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1372 XXZZ= -15.8971 YYZZ= -64.1159 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.0044 N-N= 1.025091104432D+02 E-N=-5.613508902981D+02 KE= 1.518690253394D+02 Symmetry A KE= 7.723831930954D+01 Symmetry B KE= 7.463070602982D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 3 11:53:15 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 Wed Dec 3 11:53:16 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 Wed Dec 3 11:53:16 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 Wed Dec 3 11:53:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-4.44089210D-15 7.10542736D-15 6.30648245D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017038456 0.086358299 -0.000301840 2 6 0.017038455 -0.086358298 0.000302078 3 6 0.033407974 0.072347298 -0.000187959 4 6 -0.033407974 -0.072347298 0.000188028 5 1 -0.000460944 0.014615598 -0.000047882 6 1 -0.010214781 -0.006892862 0.000008340 7 1 0.000068450 0.011671358 -0.000037665 8 1 -0.000068449 -0.011671358 0.000037493 9 1 0.000460944 -0.014615598 0.000047725 10 1 0.010214781 0.006892862 -0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.086358299 RMS 0.031198639 Leave Link 716 at Wed Dec 3 11:53:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058289955 RMS 0.017455396 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=-2.35442416D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04295187 RMS(Int)= 0.00099035 Iteration 2 RMS(Cart)= 0.00170327 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03925 0.00000 -0.12714 -0.12714 2.78304 R2 2.56096 -0.05829 0.00000 -0.10356 -0.10356 2.45739 R3 2.02201 0.01272 0.00000 0.03212 0.03212 2.05413 R4 2.56096 -0.05829 0.00000 -0.10356 -0.10356 2.45739 R5 2.02201 0.01272 0.00000 0.03212 0.03212 2.05413 R6 2.02201 0.01038 0.00000 0.02622 0.02622 2.04823 R7 2.02201 0.00993 0.00000 0.02508 0.02508 2.04708 R8 2.02201 0.00993 0.00000 0.02508 0.02508 2.04708 R9 2.02201 0.01038 0.00000 0.02622 0.02622 2.04823 A1 2.09440 0.01349 0.00000 0.05538 0.05538 2.14978 A2 2.09440 -0.01404 0.00000 -0.06746 -0.06746 2.02693 A3 2.09440 0.00056 0.00000 0.01208 0.01208 2.10648 A4 2.09440 0.01349 0.00000 0.05538 0.05538 2.14978 A5 2.09440 -0.01404 0.00000 -0.06746 -0.06746 2.02693 A6 2.09440 0.00056 0.00000 0.01208 0.01208 2.10648 A7 2.09440 0.00482 0.00000 0.02624 0.02624 2.12064 A8 2.09440 0.00380 0.00000 0.02069 0.02069 2.11509 A9 2.09440 -0.00861 0.00000 -0.04693 -0.04693 2.04746 A10 2.09440 0.00380 0.00000 0.02069 0.02069 2.11509 A11 2.09440 0.00482 0.00000 0.02624 0.02624 2.12064 A12 2.09440 -0.00861 0.00000 -0.04693 -0.04693 2.04746 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 0.058290 0.000450 NO RMS Force 0.017455 0.000300 NO Maximum Displacement 0.099451 0.001800 NO RMS Displacement 0.044029 0.001200 NO Predicted change in Energy=-1.253119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 3 11:53:17 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 -6.979094 -0.213687 -0.017832 2 6 0 -8.448853 -0.306995 -0.019534 3 6 0 -9.090005 -1.438343 -0.016755 4 6 0 -6.337941 0.917660 -0.020609 5 1 0 -8.988519 0.636569 -0.023315 6 1 0 -10.173244 -1.475467 -0.018111 7 1 0 -6.867639 1.862584 -0.024380 8 1 0 -8.560308 -2.383267 -0.012982 9 1 0 -6.439428 -1.157251 -0.014052 10 1 0 -5.254702 0.954784 -0.019253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472719 0.000000 3 C 2.440436 1.300396 0.000000 4 C 1.300396 2.440436 3.622792 0.000000 5 H 2.181916 1.086999 2.077402 2.665442 0.000000 6 H 3.434339 2.082991 1.083876 4.520687 2.421630 7 H 2.079271 2.684649 3.979333 1.083271 2.449745 8 H 2.684649 2.079271 1.083271 3.979333 3.050062 9 H 1.086999 2.181916 2.665442 2.077402 3.117009 10 H 2.082991 3.434339 4.520687 1.083876 3.747354 6 7 8 9 10 6 H 0.000000 7 H 4.697835 0.000000 8 H 1.850862 4.570833 0.000000 9 H 3.747354 3.050062 2.449745 0.000000 10 H 5.486180 1.850862 4.697835 2.421630 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616348 -0.402915 0.000000 2 6 0 -0.616348 0.402915 0.000000 3 6 0 -0.616348 1.703311 0.000000 4 6 0 0.616348 -1.703311 0.000000 5 1 0 -1.551083 -0.151917 0.000001 6 1 0 -1.540470 2.269691 0.000000 7 1 0 -0.310384 -2.264242 -0.000001 8 1 0 0.310384 2.264242 -0.000001 9 1 0 1.551083 0.151917 0.000001 10 1 0 1.540470 -2.269691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.0035612 4.5810266 4.1305385 Leave Link 202 at Wed Dec 3 11:53:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 13 symmetry adapted basis functions of B 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 105.0127005361 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 11:53:17 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= 13 13 NBsUse= 26 1.00D-06 NBFU= 13 13 Leave Link 302 at Wed Dec 3 11:53:18 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 11:53:18 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. 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= -153.337077725349 Leave Link 401 at Wed Dec 3 11:53:18 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= 891465. IEnd= 19847 IEndB= 19847 NGot= 65536000 MDV= 65471706 LenX= 65471706 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= -146.446637508184 DIIS: error= 1.64D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -146.446637508184 IErMin= 1 ErrMin= 1.64D-01 ErrMax= 1.64D-01 EMaxC= 1.00D-01 BMatC= 5.13D-01 BMatP= 5.13D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.16D-01 MaxDP=1.36D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -152.920076376237 Delta-E= -6.473438868052 Rises=F Damp=F DIIS: error= 4.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -152.920076376237 IErMin= 2 ErrMin= 4.77D-02 ErrMax= 4.77D-02 EMaxC= 1.00D-01 BMatC= 9.03D-02 BMatP= 5.13D-01 IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 Coeff-Com: 0.173D+00 0.827D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.907D-01 0.909D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.58D-02 MaxDP=1.19D-01 DE=-6.47D+00 OVMax= 2.54D-01 Cycle 3 Pass 1 IDiag 1: E= -153.017844350740 Delta-E= -0.097767974503 Rises=F Damp=F DIIS: error= 6.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017844350740 IErMin= 3 ErrMin= 6.22D-03 ErrMax= 6.22D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 9.03D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 Coeff-Com: -0.179D-01-0.353D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D-01-0.331D-02 0.102D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=8.87D-03 DE=-9.78D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.019164042567 Delta-E= -0.001319691827 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.019164042567 IErMin= 4 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.122D-02-0.535D-02 0.134D-01 0.993D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.121D-02-0.527D-02 0.132D-01 0.993D+00 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=2.63D-03 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.019215188339 Delta-E= -0.000051145772 Rises=F Damp=F DIIS: error= 5.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.019215188339 IErMin= 5 ErrMin= 5.91D-04 ErrMax= 5.91D-04 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 Coeff-Com: 0.810D-04-0.106D-02-0.142D-01 0.153D+00 0.862D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.805D-04-0.105D-02-0.141D-01 0.153D+00 0.863D+00 Gap= 0.538 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=9.21D-04 DE=-5.11D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.019221079849 Delta-E= -0.000005891509 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.019221079849 IErMin= 6 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 3.47D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.155D-03 0.557D-03-0.324D-02-0.113D+00 0.565D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.155D-03 0.556D-03-0.323D-02-0.113D+00 0.564D-01 0.106D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=4.97D-04 DE=-5.89D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.019221920829 Delta-E= -0.000000840980 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.019221920829 IErMin= 7 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04-0.142D-03 0.602D-03 0.327D-01-0.409D-01-0.288D+00 Coeff-Com: 0.130D+01 Coeff: -0.339D-04-0.142D-03 0.602D-03 0.327D-01-0.409D-01-0.288D+00 Coeff: 0.130D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=7.08D-05 DE=-8.41D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.019221933547 Delta-E= -0.000000012719 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.019221933547 IErMin= 8 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-05 0.263D-04 0.360D-04-0.713D-02 0.696D-02 0.665D-01 Coeff-Com: -0.335D+00 0.127D+01 Coeff: 0.463D-05 0.263D-04 0.360D-04-0.713D-02 0.696D-02 0.665D-01 Coeff: -0.335D+00 0.127D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=4.77D-06 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.019221933712 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.019221933712 IErMin= 9 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-06-0.468D-05-0.668D-04 0.174D-02-0.207D-02-0.138D-01 Coeff-Com: 0.870D-01-0.552D+00 0.148D+01 Coeff: -0.224D-06-0.468D-05-0.668D-04 0.174D-02-0.207D-02-0.138D-01 Coeff: 0.870D-01-0.552D+00 0.148D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=1.65D-06 DE=-1.65D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -153.019221933726 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -153.019221933726 IErMin=10 ErrMin= 7.65D-08 ErrMax= 7.65D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 6.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-06 0.127D-06 0.126D-04-0.124D-03 0.114D-03 0.898D-03 Coeff-Com: -0.706D-02 0.689D-01-0.315D+00 0.125D+01 Coeff: -0.108D-06 0.127D-06 0.126D-04-0.124D-03 0.114D-03 0.898D-03 Coeff: -0.706D-02 0.689D-01-0.315D+00 0.125D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.35D-07 DE=-1.44D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -153.019221933727 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.51D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -153.019221933727 IErMin=11 ErrMin= 4.51D-09 ErrMax= 4.51D-09 EMaxC= 1.00D-01 BMatC= 4.81D-16 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-08-0.953D-07-0.166D-05 0.361D-04-0.369D-04-0.290D-03 Coeff-Com: 0.178D-02-0.130D-01 0.587D-01-0.262D+00 0.121D+01 Coeff: -0.157D-08-0.953D-07-0.166D-05 0.361D-04-0.369D-04-0.290D-03 Coeff: 0.178D-02-0.130D-01 0.587D-01-0.262D+00 0.121D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=1.16D-08 DE=-6.25D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.019221934 A.U. after 11 cycles Convg = 0.1689D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 1.520703809949D+02 PE=-5.663657578676D+02 EE= 1.562634544029D+02 Leave Link 502 at Wed Dec 3 11:53:18 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 Wed Dec 3 11:53:19 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 Wed Dec 3 11:53:19 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 Wed Dec 3 11:53:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-8.88178420D-16 1.77635684D-15 1.38273915D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002642575 -0.015705114 0.000054279 2 6 -0.002642575 0.015705114 -0.000054306 3 6 -0.013959261 -0.017017426 0.000035882 4 6 0.013959262 0.017017426 -0.000035929 5 1 0.001665092 -0.002324395 0.000009784 6 1 0.002708075 -0.003068816 0.000013617 7 1 0.003560657 -0.000065744 0.000005068 8 1 -0.003560657 0.000065744 -0.000005061 9 1 -0.001665092 0.002324395 -0.000009759 10 1 -0.002708075 0.003068817 -0.000013574 ------------------------------------------------------------------- Cartesian Forces: Max 0.017017426 RMS 0.007191205 Leave Link 716 at Wed Dec 3 11:53:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024720854 RMS 0.007072040 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= 7.42D-01 RLast= 2.54D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01512 0.01512 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20810 0.22000 Eigenvalues --- 0.30803 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37685 0.53930 0.746871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65671608D-03. Quartic linear search produced a step of -0.18777. Iteration 1 RMS(Cart)= 0.03515714 RMS(Int)= 0.00016353 Iteration 2 RMS(Cart)= 0.00015290 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78304 0.01618 0.02387 0.00884 0.03271 2.81575 R2 2.45739 0.02472 0.01945 0.00910 0.02855 2.48594 R3 2.05413 -0.00284 -0.00603 0.00284 -0.00320 2.05094 R4 2.45739 0.02472 0.01945 0.00910 0.02855 2.48594 R5 2.05413 -0.00284 -0.00603 0.00284 -0.00320 2.05094 R6 2.04823 -0.00260 -0.00492 0.00171 -0.00321 2.04501 R7 2.04708 -0.00180 -0.00471 0.00313 -0.00158 2.04551 R8 2.04708 -0.00180 -0.00471 0.00313 -0.00158 2.04551 R9 2.04823 -0.00260 -0.00492 0.00171 -0.00321 2.04501 A1 2.14978 0.00502 -0.01040 0.03517 0.02477 2.17455 A2 2.02693 -0.00281 0.01267 -0.03197 -0.01930 2.00763 A3 2.10648 -0.00221 -0.00227 -0.00320 -0.00547 2.10101 A4 2.14978 0.00502 -0.01040 0.03517 0.02477 2.17455 A5 2.02693 -0.00281 0.01267 -0.03197 -0.01930 2.00763 A6 2.10648 -0.00221 -0.00227 -0.00320 -0.00547 2.10101 A7 2.12064 0.00222 -0.00493 0.01963 0.01470 2.13534 A8 2.11509 0.00204 -0.00389 0.01693 0.01305 2.12813 A9 2.04746 -0.00425 0.00881 -0.03656 -0.02775 2.01971 A10 2.11509 0.00204 -0.00389 0.01693 0.01305 2.12813 A11 2.12064 0.00222 -0.00493 0.01963 0.01470 2.13534 A12 2.04746 -0.00425 0.00881 -0.03656 -0.02775 2.01971 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.024721 0.000450 NO RMS Force 0.007072 0.000300 NO Maximum Displacement 0.085255 0.001800 NO RMS Displacement 0.035155 0.001200 NO Predicted change in Energy=-1.369971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 3 11:53:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971341 -0.200811 -0.017862 2 6 0 -8.456605 -0.319872 -0.019501 3 6 0 -9.114549 -1.459016 -0.016722 4 6 0 -6.313398 0.938333 -0.020643 5 1 0 -8.992874 0.623683 -0.023277 6 1 0 -10.195823 -1.503134 -0.018053 7 1 0 -6.822524 1.893552 -0.024422 8 1 0 -8.605423 -2.414235 -0.012947 9 1 0 -6.435073 -1.144366 -0.014085 10 1 0 -5.232124 0.982451 -0.019312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490029 0.000000 3 C 2.485240 1.315502 0.000000 4 C 1.315502 2.485240 3.686969 0.000000 5 H 2.183212 1.085308 2.086260 2.697889 0.000000 6 H 3.477546 2.103566 1.082174 4.586283 2.443453 7 H 2.099654 2.751271 4.061176 1.082436 2.514556 8 H 2.751271 2.099654 1.082436 4.061176 3.062543 9 H 1.085308 2.183212 2.697889 2.086260 3.109410 10 H 2.103566 3.477546 4.586283 1.082174 3.777826 6 7 8 9 10 6 H 0.000000 7 H 4.787135 0.000000 8 H 1.832895 4.662176 0.000000 9 H 3.777826 3.062543 2.514556 0.000000 10 H 5.551256 1.832895 4.787135 2.443453 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613303 -0.422973 -0.000001 2 6 0 -0.613303 0.422973 -0.000001 3 6 0 -0.613303 1.738475 0.000000 4 6 0 0.613303 -1.738475 0.000000 5 1 0 -1.549600 -0.125883 -0.000001 6 1 0 -1.527560 2.317471 0.000000 7 1 0 -0.305323 -2.311006 0.000002 8 1 0 0.305323 2.311006 0.000002 9 1 0 1.549600 0.125883 -0.000001 10 1 0 1.527560 -2.317471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.6101878 4.4185415 4.0034014 Leave Link 202 at Wed Dec 3 11:53:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 13 symmetry adapted basis functions of B 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 103.9201892365 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 11:53:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 26 RedAO= T NBF= 13 13 NBsUse= 26 1.00D-06 NBFU= 13 13 Leave Link 302 at Wed Dec 3 11:53:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 11:53:22 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. 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= -153.336317618704 Leave Link 401 at Wed Dec 3 11:53:22 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= 891465. IEnd= 19847 IEndB= 19847 NGot= 65536000 MDV= 65471706 LenX= 65471706 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= -153.020151457428 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.020151457428 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.530 Goal= None Shift= 0.000 GapD= 0.530 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.77D-04 MaxDP=2.30D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.020269539928 Delta-E= -0.000118082500 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.020269539928 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.168D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=1.09D-03 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.020277758409 Delta-E= -0.000008218481 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.020277758409 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 4.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.649D-01 0.253D+00 0.812D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.649D-01 0.252D+00 0.813D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=2.83D-04 DE=-8.22D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.020278406523 Delta-E= -0.000000648115 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.020278406523 IErMin= 4 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-02-0.779D-01 0.781D-01 0.992D+00 Coeff: 0.795D-02-0.779D-01 0.781D-01 0.992D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=5.29D-05 DE=-6.48D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.020278441733 Delta-E= -0.000000035209 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.020278441733 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.165D-01-0.237D-01-0.229D+00 0.124D+01 Coeff: -0.151D-02 0.165D-01-0.237D-01-0.229D+00 0.124D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=7.46D-06 DE=-3.52D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.020278442050 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.020278442050 IErMin= 6 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-05-0.753D-04 0.586D-03 0.389D-02-0.141D+00 0.114D+01 Coeff: -0.308D-05-0.753D-04 0.586D-03 0.389D-02-0.141D+00 0.114D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.29D-06 DE=-3.18D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.020278442056 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.020278442056 IErMin= 7 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.192D-03 0.110D-03 0.209D-02 0.178D-01-0.272D+00 Coeff-Com: 0.125D+01 Coeff: 0.208D-04-0.192D-03 0.110D-03 0.209D-02 0.178D-01-0.272D+00 Coeff: 0.125D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.03D-07 DE=-5.97D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.020278442057 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.07D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.020278442057 IErMin= 8 ErrMin= 7.07D-09 ErrMax= 7.07D-09 EMaxC= 1.00D-01 BMatC= 7.74D-16 BMatP= 3.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.524D-04-0.503D-04-0.556D-03-0.340D-02 0.612D-01 Coeff-Com: -0.346D+00 0.129D+01 Coeff: -0.543D-05 0.524D-04-0.503D-04-0.556D-03-0.340D-02 0.612D-01 Coeff: -0.346D+00 0.129D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=2.44D-08 DE=-2.84D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.020278442 A.U. after 8 cycles Convg = 0.2617D-08 -V/T = 2.0069 S**2 = 0.0000 KE= 1.519780441209D+02 PE=-5.641392029810D+02 EE= 1.552206911815D+02 Leave Link 502 at Wed Dec 3 11:53:23 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 Wed Dec 3 11:53:23 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 Wed Dec 3 11:53:23 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 Wed Dec 3 11:53:23 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-6.66133815D-15 7.99360578D-15 2.84939933D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001948802 -0.001948536 0.000008921 2 6 -0.001948801 0.001948536 -0.000008969 3 6 0.002614482 0.001485856 -0.000001295 4 6 -0.002614481 -0.001485856 0.000001172 5 1 -0.000922518 -0.001131274 0.000002422 6 1 0.000871145 0.000933930 -0.000001828 7 1 0.000008819 -0.000558529 0.000001874 8 1 -0.000008819 0.000558529 -0.000001756 9 1 0.000922518 0.001131275 -0.000002367 10 1 -0.000871145 -0.000933930 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614482 RMS 0.001175074 Leave Link 716 at Wed Dec 3 11:53:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004317960 RMS 0.001477918 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= 7.71D-01 RLast= 8.42D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01519 0.01519 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16576 0.22000 0.22723 Eigenvalues --- 0.30843 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37819 0.53930 0.851071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.48229398D-05. Quartic linear search produced a step of -0.17709. Iteration 1 RMS(Cart)= 0.00762109 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002290 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 2.81575 -0.00091 -0.00579 0.00607 0.00027 2.81602 R2 2.48594 -0.00432 -0.00506 0.00089 -0.00417 2.48177 R3 2.05094 -0.00053 0.00057 -0.00227 -0.00170 2.04924 R4 2.48594 -0.00432 -0.00506 0.00089 -0.00417 2.48177 R5 2.05094 -0.00053 0.00057 -0.00227 -0.00170 2.04924 R6 2.04501 -0.00091 0.00057 -0.00296 -0.00239 2.04262 R7 2.04551 -0.00050 0.00028 -0.00177 -0.00149 2.04401 R8 2.04551 -0.00050 0.00028 -0.00177 -0.00149 2.04401 R9 2.04501 -0.00091 0.00057 -0.00296 -0.00239 2.04262 A1 2.17455 -0.00258 -0.00439 -0.00565 -0.01004 2.16451 A2 2.00763 0.00268 0.00342 0.00929 0.01271 2.02034 A3 2.10101 -0.00011 0.00097 -0.00364 -0.00267 2.09834 A4 2.17455 -0.00258 -0.00439 -0.00565 -0.01004 2.16451 A5 2.00763 0.00268 0.00342 0.00929 0.01271 2.02034 A6 2.10101 -0.00011 0.00097 -0.00364 -0.00267 2.09834 A7 2.13534 -0.00105 -0.00260 -0.00305 -0.00565 2.12969 A8 2.12813 0.00026 -0.00231 0.00316 0.00085 2.12898 A9 2.01971 0.00079 0.00491 -0.00011 0.00480 2.02452 A10 2.12813 0.00026 -0.00231 0.00316 0.00085 2.12898 A11 2.13534 -0.00105 -0.00260 -0.00305 -0.00565 2.12969 A12 2.01971 0.00079 0.00491 -0.00011 0.00480 2.02452 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 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 0.004318 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.013072 0.001800 NO RMS Displacement 0.007629 0.001200 NO Predicted change in Energy=-8.991172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 3 11:53:24 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 -6.970899 -0.205621 -0.017848 2 6 0 -8.457048 -0.315062 -0.019520 3 6 0 -9.109840 -1.454623 -0.016729 4 6 0 -6.318107 0.933941 -0.020634 5 1 0 -8.998731 0.624357 -0.023293 6 1 0 -10.189939 -1.496423 -0.018066 7 1 0 -6.829441 1.887082 -0.024405 8 1 0 -8.598506 -2.407765 -0.012953 9 1 0 -6.429216 -1.145039 -0.014080 10 1 0 -5.238007 0.975740 -0.019297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490174 0.000000 3 C 2.476909 1.313296 0.000000 4 C 1.313296 2.476909 3.674102 0.000000 5 H 2.191117 1.084409 2.081957 2.698443 0.000000 6 H 3.468197 2.097267 1.080909 4.571407 2.432429 7 H 2.097489 2.738351 4.045649 1.081645 2.510039 8 H 2.738351 2.097489 1.081645 4.045649 3.058439 9 H 1.084409 2.191117 2.698443 2.081957 3.119816 10 H 2.097267 3.468197 4.571407 1.080909 3.777106 6 7 8 9 10 6 H 0.000000 7 H 4.768763 0.000000 8 H 1.833911 4.644937 0.000000 9 H 3.777106 3.058439 2.510039 0.000000 10 H 5.534729 1.833911 4.768763 2.432429 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617578 -0.416835 -0.000002 2 6 0 0.617578 0.416835 -0.000002 3 6 0 0.617578 1.730131 0.000001 4 6 0 -0.617578 -1.730131 0.000001 5 1 0 1.554560 -0.129065 -0.000004 6 1 0 1.534020 2.303277 0.000001 7 1 0 0.299891 -2.303025 0.000004 8 1 0 -0.299891 2.303025 0.000004 9 1 0 -1.554560 0.129065 -0.000004 10 1 0 -1.534020 -2.303277 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2632342 4.4498051 4.0259242 Leave Link 202 at Wed Dec 3 11:53:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 13 symmetry adapted basis functions of B 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 104.0910118030 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 11:53:25 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= 13 13 NBsUse= 26 1.00D-06 NBFU= 13 13 Leave Link 302 at Wed Dec 3 11:53:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 11:53:25 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Dec 3 11:53:26 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= 891465. IEnd= 19847 IEndB= 19847 NGot= 65536000 MDV= 65471706 LenX= 65471706 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= -147.839015835214 DIIS: error= 1.85D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -147.839015835214 IErMin= 1 ErrMin= 1.85D-01 ErrMax= 1.85D-01 EMaxC= 1.00D-01 BMatC= 5.46D-01 BMatP= 5.46D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.530 Goal= None Shift= 0.000 GapD= 0.530 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.76D-01 MaxDP=1.16D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -149.891228383046 Delta-E= -2.052212547832 Rises=F Damp=T DIIS: error= 1.20D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -149.891228383046 IErMin= 2 ErrMin= 1.20D-01 ErrMax= 1.20D-01 EMaxC= 1.00D-01 BMatC= 2.45D-01 BMatP= 5.46D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.168D+01 0.268D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.517 Goal= None Shift= 0.000 RMSDP=9.32D-02 MaxDP=6.06D-01 DE=-2.05D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -152.972108995407 Delta-E= -3.080880612360 Rises=F Damp=F DIIS: error= 3.89D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -152.972108995407 IErMin= 3 ErrMin= 3.89D-02 ErrMax= 3.89D-02 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 2.45D-01 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 Coeff-Com: 0.704D+00-0.152D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.430D+00-0.927D+00 0.150D+01 Gap= 0.534 Goal= None Shift= 0.000 RMSDP=1.14D-02 MaxDP=5.66D-02 DE=-3.08D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.019549901521 Delta-E= -0.047440906114 Rises=F Damp=F DIIS: error= 3.77D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.019549901521 IErMin= 4 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: 0.627D-01-0.124D+00 0.504D-02 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.603D-01-0.119D+00 0.485D-02 0.105D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=8.44D-03 DE=-4.74D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.020332063217 Delta-E= -0.000782161696 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.020332063217 IErMin= 5 ErrMin= 8.49D-04 ErrMax= 8.49D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 4.43D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: -0.208D-01 0.371D-01-0.480D-01 0.185D+00 0.846D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.368D-01-0.476D-01 0.184D+00 0.848D+00 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=1.62D-03 DE=-7.82D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.020363075736 Delta-E= -0.000031012519 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.020363075736 IErMin= 6 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.148D-02-0.233D-02 0.845D-02-0.721D-01-0.692D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.148D-02-0.232D-02 0.844D-02-0.720D-01-0.690D-01 0.113D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=2.93D-04 DE=-3.10D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.020364434148 Delta-E= -0.000001358412 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.020364434148 IErMin= 7 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 7.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-04-0.332D-04-0.138D-02 0.143D-01-0.705D-02-0.216D+00 Coeff-Com: 0.121D+01 Coeff: -0.190D-04-0.332D-04-0.138D-02 0.143D-01-0.705D-02-0.216D+00 Coeff: 0.121D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=4.56D-05 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.020364458564 Delta-E= -0.000000024416 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.020364458564 IErMin= 8 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-05 0.282D-04 0.546D-03-0.503D-02 0.571D-03 0.828D-01 Coeff-Com: -0.525D+00 0.145D+01 Coeff: -0.810D-05 0.282D-04 0.546D-03-0.503D-02 0.571D-03 0.828D-01 Coeff: -0.525D+00 0.145D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.46D-05 DE=-2.44D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.020364459989 Delta-E= -0.000000001425 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.020364459989 IErMin= 9 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-05-0.491D-05-0.125D-03 0.975D-03-0.607D-03-0.136D-01 Coeff-Com: 0.106D+00-0.468D+00 0.137D+01 Coeff: 0.383D-05-0.491D-05-0.125D-03 0.975D-03-0.607D-03-0.136D-01 Coeff: 0.106D+00-0.468D+00 0.137D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=3.64D-06 DE=-1.43D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -153.020364460059 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -153.020364460059 IErMin=10 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-06-0.156D-05 0.999D-05-0.500D-04 0.754D-04 0.495D-03 Coeff-Com: -0.688D-02 0.525D-01-0.260D+00 0.121D+01 Coeff: 0.538D-06-0.156D-05 0.999D-05-0.500D-04 0.754D-04 0.495D-03 Coeff: -0.688D-02 0.525D-01-0.260D+00 0.121D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=3.98D-07 DE=-6.97D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -153.020364460059 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -153.020364460059 IErMin=11 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 2.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-07-0.222D-06 0.920D-06-0.482D-05-0.185D-04 0.952D-04 Coeff-Com: -0.893D-05-0.302D-02 0.183D-01-0.193D+00 0.118D+01 Coeff: 0.856D-07-0.222D-06 0.920D-06-0.482D-05-0.185D-04 0.952D-04 Coeff: -0.893D-05-0.302D-02 0.183D-01-0.193D+00 0.118D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=4.30D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.020364460 A.U. after 11 cycles Convg = 0.8194D-08 -V/T = 2.0067 S**2 = 0.0000 KE= 1.519947094579D+02 PE=-5.644896854475D+02 EE= 1.553835997265D+02 Leave Link 502 at Wed Dec 3 11:53:26 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 Wed Dec 3 11:53:26 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 Wed Dec 3 11:53:27 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 Wed Dec 3 11:53:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-8.88178420D-16 3.19744231D-14 2.93130235D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695584 0.000035135 -0.000001051 2 6 0.000695584 -0.000035135 0.000001072 3 6 0.000262312 -0.000029597 0.000000501 4 6 -0.000262312 0.000029597 -0.000000405 5 1 0.000134847 0.000085059 -0.000000094 6 1 -0.000294629 -0.000079295 -0.000000150 7 1 0.000041259 0.000074924 -0.000000237 8 1 -0.000041259 -0.000074924 0.000000135 9 1 -0.000134847 -0.000085059 0.000000087 10 1 0.000294629 0.000079295 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695584 RMS 0.000213008 Leave Link 716 at Wed Dec 3 11:53:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000744978 RMS 0.000170667 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= 9.57D-01 RLast= 2.66D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01510 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14501 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.17048 0.22000 0.22305 Eigenvalues --- 0.31692 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.39685 0.53930 0.855691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18870534D-06. Quartic linear search produced a step of -0.06037. Iteration 1 RMS(Cart)= 0.00076298 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81602 -0.00074 -0.00002 -0.00221 -0.00223 2.81379 R2 2.48177 0.00020 0.00025 0.00012 0.00037 2.48214 R3 2.04924 0.00001 0.00010 -0.00015 -0.00005 2.04919 R4 2.48177 0.00020 0.00025 0.00012 0.00037 2.48214 R5 2.04924 0.00001 0.00010 -0.00015 -0.00005 2.04919 R6 2.04262 0.00030 0.00014 0.00052 0.00066 2.04328 R7 2.04401 0.00005 0.00009 -0.00002 0.00007 2.04408 R8 2.04401 0.00005 0.00009 -0.00002 0.00007 2.04408 R9 2.04262 0.00030 0.00014 0.00052 0.00066 2.04328 A1 2.16451 0.00007 0.00061 -0.00046 0.00015 2.16466 A2 2.02034 -0.00020 -0.00077 -0.00008 -0.00085 2.01949 A3 2.09834 0.00013 0.00016 0.00054 0.00070 2.09904 A4 2.16451 0.00007 0.00061 -0.00046 0.00015 2.16466 A5 2.02034 -0.00020 -0.00077 -0.00008 -0.00085 2.01949 A6 2.09834 0.00013 0.00016 0.00054 0.00070 2.09904 A7 2.12969 0.00004 0.00034 -0.00016 0.00018 2.12986 A8 2.12898 0.00005 -0.00005 0.00043 0.00038 2.12937 A9 2.02452 -0.00010 -0.00029 -0.00027 -0.00056 2.02396 A10 2.12898 0.00005 -0.00005 0.00043 0.00038 2.12937 A11 2.12969 0.00004 0.00034 -0.00016 0.00018 2.12986 A12 2.02452 -0.00010 -0.00029 -0.00027 -0.00056 2.02396 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 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 0.000745 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-1.452054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 3 11:53:28 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 -6.971491 -0.205614 -0.017845 2 6 0 -8.456455 -0.315068 -0.019516 3 6 0 -9.109435 -1.454749 -0.016730 4 6 0 -6.318511 0.934067 -0.020637 5 1 0 -8.997395 0.624750 -0.023283 6 1 0 -10.189880 -1.496670 -0.018067 7 1 0 -6.829423 1.887475 -0.024414 8 1 0 -8.598524 -2.408158 -0.012960 9 1 0 -6.430552 -1.145433 -0.014072 10 1 0 -5.238066 0.975987 -0.019300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488994 0.000000 3 C 2.476115 1.313493 0.000000 4 C 1.313493 2.476115 3.673652 0.000000 5 H 2.189479 1.084384 2.082526 2.696683 0.000000 6 H 3.467687 2.097843 1.081259 4.571213 2.433613 7 H 2.097916 2.738331 4.045860 1.081681 2.508900 8 H 2.738331 2.097916 1.081681 4.045860 3.059042 9 H 1.084384 2.189479 2.696683 2.082526 3.118062 10 H 2.097843 3.467687 4.571213 1.081259 3.775703 6 7 8 9 10 6 H 0.000000 7 H 4.769188 0.000000 8 H 1.833917 4.645677 0.000000 9 H 3.775703 3.059042 2.508900 0.000000 10 H 5.534844 1.833917 4.769188 2.433613 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617028 -0.416595 -0.000002 2 6 0 -0.617028 0.416595 -0.000002 3 6 0 -0.617028 1.730088 0.000001 4 6 0 0.617028 -1.730088 0.000001 5 1 0 -1.553606 -0.129949 -0.000004 6 1 0 -1.533666 2.303583 0.000001 7 1 0 -0.300251 -2.303351 0.000005 8 1 0 0.300251 2.303351 0.000005 9 1 0 1.553606 0.129949 -0.000004 10 1 0 1.533666 -2.303583 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2870821 4.4512014 4.0272835 Leave Link 202 at Wed Dec 3 11:53:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 13 symmetry adapted basis functions of B 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 104.1021519227 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 3 11:53:28 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= 13 13 NBsUse= 26 1.00D-06 NBFU= 13 13 Leave Link 302 at Wed Dec 3 11:53:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 3 11:53:29 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Dec 3 11:53:30 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= 891465. IEnd= 19847 IEndB= 19847 NGot= 65536000 MDV= 65471706 LenX= 65471706 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= -147.848281942648 DIIS: error= 1.85D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -147.848281942648 IErMin= 1 ErrMin= 1.85D-01 ErrMax= 1.85D-01 EMaxC= 1.00D-01 BMatC= 5.46D-01 BMatP= 5.46D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.530 Goal= None Shift= 0.000 GapD= 0.530 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.76D-01 MaxDP=1.16D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -149.896934739166 Delta-E= -2.048652796518 Rises=F Damp=T DIIS: error= 1.20D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -149.896934739166 IErMin= 2 ErrMin= 1.20D-01 ErrMax= 1.20D-01 EMaxC= 1.00D-01 BMatC= 2.45D-01 BMatP= 5.46D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.168D+01 0.268D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.518 Goal= None Shift= 0.000 RMSDP=9.31D-02 MaxDP=6.05D-01 DE=-2.05D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -152.972318076969 Delta-E= -3.075383337803 Rises=F Damp=F DIIS: error= 3.88D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -152.972318076969 IErMin= 3 ErrMin= 3.88D-02 ErrMax= 3.88D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.45D-01 IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01 Coeff-Com: 0.707D+00-0.152D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.433D+00-0.931D+00 0.150D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=1.13D-02 MaxDP=5.64D-02 DE=-3.08D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.019557345477 Delta-E= -0.047239268508 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.019557345477 IErMin= 4 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: 0.618D-01-0.122D+00 0.410D-02 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.595D-01-0.118D+00 0.394D-02 0.105D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=8.44D-03 DE=-4.72D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.020333253338 Delta-E= -0.000775907862 Rises=F Damp=F DIIS: error= 8.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.020333253338 IErMin= 5 ErrMin= 8.53D-04 ErrMax= 8.53D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 4.40D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.53D-03 Coeff-Com: -0.205D-01 0.366D-01-0.476D-01 0.187D+00 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.362D-01-0.472D-01 0.186D+00 0.846D+00 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=1.64D-03 DE=-7.76D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -153.020364166907 Delta-E= -0.000030913569 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.020364166907 IErMin= 6 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.149D-02-0.235D-02 0.847D-02-0.726D-01-0.663D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D-02-0.234D-02 0.846D-02-0.725D-01-0.662D-01 0.113D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=2.94D-04 DE=-3.09D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -153.020365534322 Delta-E= -0.000001367416 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.020365534322 IErMin= 7 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04-0.407D-04-0.136D-02 0.142D-01-0.774D-02-0.213D+00 Coeff-Com: 0.121D+01 Coeff: -0.151D-04-0.407D-04-0.136D-02 0.142D-01-0.774D-02-0.213D+00 Coeff: 0.121D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=4.50D-05 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -153.020365558518 Delta-E= -0.000000024196 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -153.020365558518 IErMin= 8 ErrMin= 5.60D-06 ErrMax= 5.60D-06 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-05 0.301D-04 0.531D-03-0.492D-02 0.819D-03 0.805D-01 Coeff-Com: -0.515D+00 0.144D+01 Coeff: -0.924D-05 0.301D-04 0.531D-03-0.492D-02 0.819D-03 0.805D-01 Coeff: -0.515D+00 0.144D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.43D-05 DE=-2.42D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -153.020365559898 Delta-E= -0.000000001380 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -153.020365559898 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-05-0.511D-05-0.122D-03 0.954D-03-0.664D-03-0.132D-01 Coeff-Com: 0.105D+00-0.472D+00 0.138D+01 Coeff: 0.395D-05-0.511D-05-0.122D-03 0.954D-03-0.664D-03-0.132D-01 Coeff: 0.105D+00-0.472D+00 0.138D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=3.67D-06 DE=-1.38D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -153.020365559968 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -153.020365559968 IErMin=10 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-06-0.153D-05 0.943D-05-0.457D-04 0.796D-04 0.428D-03 Coeff-Com: -0.665D-02 0.533D-01-0.262D+00 0.121D+01 Coeff: 0.519D-06-0.153D-05 0.943D-05-0.457D-04 0.796D-04 0.428D-03 Coeff: -0.665D-02 0.533D-01-0.262D+00 0.121D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=4.03D-07 DE=-6.92D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -153.020365559969 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -153.020365559969 IErMin=11 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 8.99D-15 BMatP= 2.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-07-0.226D-06 0.946D-06-0.504D-05-0.188D-04 0.974D-04 Coeff-Com: 0.792D-05-0.325D-02 0.193D-01-0.198D+00 0.118D+01 Coeff: 0.878D-07-0.226D-06 0.946D-06-0.504D-05-0.188D-04 0.974D-04 Coeff: 0.792D-05-0.325D-02 0.193D-01-0.198D+00 0.118D+01 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=4.34D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.020365560 A.U. after 11 cycles Convg = 0.8339D-08 -V/T = 2.0067 S**2 = 0.0000 KE= 1.519946589402D+02 PE=-5.645119677390D+02 EE= 1.553947913161D+02 Leave Link 502 at Wed Dec 3 11:53:31 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 Wed Dec 3 11:53:31 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 Wed Dec 3 11:53:32 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 Wed Dec 3 11:53:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 3.55271368D-15-1.77635684D-15 2.43053921D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201858 0.000212605 -0.000000404 2 6 -0.000201858 -0.000212605 0.000000419 3 6 -0.000028376 0.000172411 -0.000000649 4 6 0.000028376 -0.000172411 0.000000542 5 1 -0.000036039 0.000010503 -0.000000094 6 1 0.000019512 -0.000013557 0.000000073 7 1 -0.000018963 0.000012253 -0.000000011 8 1 0.000018963 -0.000012252 0.000000120 9 1 0.000036040 -0.000010503 0.000000072 10 1 -0.000019512 0.000013557 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212605 RMS 0.000089055 Leave Link 716 at Wed Dec 3 11:53:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231262 RMS 0.000056586 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= 7.57D-01 RLast= 3.09D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01511 0.01511 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14408 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.16965 0.22000 0.22378 Eigenvalues --- 0.35937 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37450 0.43895 0.53930 0.858401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03426138D-07. Quartic linear search produced a step of -0.19512. Iteration 1 RMS(Cart)= 0.00021145 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81379 0.00023 0.00044 0.00010 0.00054 2.81433 R2 2.48214 -0.00013 -0.00007 -0.00012 -0.00019 2.48195 R3 2.04919 0.00003 0.00001 0.00006 0.00007 2.04925 R4 2.48214 -0.00013 -0.00007 -0.00012 -0.00019 2.48195 R5 2.04919 0.00003 0.00001 0.00006 0.00007 2.04925 R6 2.04328 -0.00002 -0.00013 0.00012 -0.00001 2.04328 R7 2.04408 0.00002 -0.00001 0.00007 0.00005 2.04413 R8 2.04408 0.00002 -0.00001 0.00007 0.00005 2.04413 R9 2.04328 -0.00002 -0.00013 0.00012 -0.00001 2.04328 A1 2.16466 0.00005 -0.00003 0.00026 0.00023 2.16489 A2 2.01949 0.00000 0.00016 -0.00021 -0.00004 2.01945 A3 2.09904 -0.00005 -0.00014 -0.00006 -0.00019 2.09884 A4 2.16466 0.00005 -0.00003 0.00026 0.00023 2.16489 A5 2.01949 0.00000 0.00016 -0.00021 -0.00004 2.01945 A6 2.09904 -0.00005 -0.00014 -0.00006 -0.00019 2.09884 A7 2.12986 0.00003 -0.00003 0.00019 0.00016 2.13002 A8 2.12937 -0.00002 -0.00007 -0.00003 -0.00011 2.12926 A9 2.02396 0.00000 0.00011 -0.00016 -0.00005 2.02390 A10 2.12937 -0.00002 -0.00007 -0.00003 -0.00011 2.12926 A11 2.12986 0.00003 -0.00003 0.00019 0.00016 2.13002 A12 2.02396 0.00000 0.00011 -0.00016 -0.00005 2.02390 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 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 0.000231 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.205120D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3135 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3135 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0813 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.0258 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 115.7083 -DE/DX = 0.0 ! ! A3 A(4,1,9) 120.2659 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.0258 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 115.7083 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.2659 -DE/DX = -0.0001 ! ! A7 A(2,3,6) 122.0322 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.0037 -DE/DX = 0.0 ! ! A9 A(6,3,8) 115.9641 -DE/DX = 0.0 ! ! A10 A(1,4,7) 122.0037 -DE/DX = 0.0 ! ! A11 A(1,4,10) 122.0322 -DE/DX = 0.0 ! ! A12 A(7,4,10) 115.9641 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -0.0003 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -180.0003 -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 5 1.739 Angstoms. Leave Link 103 at Wed Dec 3 11:53:32 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 -6.971491 -0.205614 -0.017845 2 6 0 -8.456455 -0.315068 -0.019516 3 6 0 -9.109435 -1.454749 -0.016730 4 6 0 -6.318511 0.934067 -0.020637 5 1 0 -8.997395 0.624750 -0.023283 6 1 0 -10.189880 -1.496670 -0.018067 7 1 0 -6.829423 1.887475 -0.024414 8 1 0 -8.598524 -2.408158 -0.012960 9 1 0 -6.430552 -1.145433 -0.014072 10 1 0 -5.238066 0.975987 -0.019300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488994 0.000000 3 C 2.476115 1.313493 0.000000 4 C 1.313493 2.476115 3.673652 0.000000 5 H 2.189479 1.084384 2.082526 2.696683 0.000000 6 H 3.467687 2.097843 1.081259 4.571213 2.433613 7 H 2.097916 2.738331 4.045860 1.081681 2.508900 8 H 2.738331 2.097916 1.081681 4.045860 3.059042 9 H 1.084384 2.189479 2.696683 2.082526 3.118062 10 H 2.097843 3.467687 4.571213 1.081259 3.775703 6 7 8 9 10 6 H 0.000000 7 H 4.769188 0.000000 8 H 1.833917 4.645677 0.000000 9 H 3.775703 3.059042 2.508900 0.000000 10 H 5.534844 1.833917 4.769188 2.433613 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617028 -0.416595 -0.000002 2 6 0 -0.617028 0.416595 -0.000002 3 6 0 -0.617028 1.730088 0.000001 4 6 0 0.617028 -1.730088 0.000001 5 1 0 -1.553606 -0.129949 -0.000004 6 1 0 -1.533666 2.303583 0.000001 7 1 0 -0.300251 -2.303351 0.000005 8 1 0 0.300251 2.303351 0.000005 9 1 0 1.553606 0.129949 -0.000004 10 1 0 1.533666 -2.303583 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2870821 4.4512014 4.0272835 Leave Link 202 at Wed Dec 3 11:53:33 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.03211 -11.03189 -11.01797 -11.01796 -1.03528 Alpha occ. eigenvalues -- -0.95243 -0.76874 -0.70922 -0.59654 -0.59152 Alpha occ. eigenvalues -- -0.50457 -0.49789 -0.43252 -0.39906 -0.27615 Alpha virt. eigenvalues -- 0.25594 0.42029 0.57838 0.66972 0.68182 Alpha virt. eigenvalues -- 0.69639 0.70850 0.88559 0.93627 1.01905 Alpha virt. eigenvalues -- 1.10667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764840 0.404595 -0.028394 0.603897 -0.025287 0.001445 2 C 0.404595 4.764840 0.603897 -0.028394 0.391728 -0.025284 3 C -0.028394 0.603897 4.799290 0.000722 -0.028253 0.393994 4 C 0.603897 -0.028394 0.000722 4.799290 -0.002995 -0.000020 5 H -0.025287 0.391728 -0.028253 -0.002995 0.603734 -0.005077 6 H 0.001445 -0.025284 0.393994 -0.000020 -0.005077 0.595377 7 H -0.026021 -0.004513 0.000034 0.392303 0.000705 -0.000002 8 H -0.004513 -0.026021 0.392303 0.000034 0.002117 -0.024283 9 H 0.391728 -0.025287 -0.002995 -0.028253 0.001486 -0.000003 10 H -0.025284 0.001445 -0.000020 0.393994 -0.000003 0.000000 7 8 9 10 1 C -0.026021 -0.004513 0.391728 -0.025284 2 C -0.004513 -0.026021 -0.025287 0.001445 3 C 0.000034 0.392303 -0.002995 -0.000020 4 C 0.392303 0.000034 -0.028253 0.393994 5 H 0.000705 0.002117 0.001486 -0.000003 6 H -0.000002 -0.024283 -0.000003 0.000000 7 H 0.597772 0.000001 0.002117 -0.024283 8 H 0.000001 0.597772 0.000705 -0.000002 9 H 0.002117 0.000705 0.603734 -0.005077 10 H -0.024283 -0.000002 -0.005077 0.595377 Mulliken atomic charges: 1 1 C -0.057007 2 C -0.057007 3 C -0.130578 4 C -0.130578 5 H 0.061846 6 H 0.063851 7 H 0.061887 8 H 0.061887 9 H 0.061846 10 H 0.063851 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004840 2 C 0.004840 3 C -0.004840 4 C -0.004840 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): = 330.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2458 YY= -22.4824 ZZ= -25.1454 XY= 0.1609 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0454 YY= 0.8088 ZZ= -1.8542 XY= 0.1609 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4885 YYYY= -290.2562 ZZZZ= -20.3416 XXXY= 46.8947 XXXZ= 0.0000 YYYX= 47.6259 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.5318 XXZZ= -22.3619 YYZZ= -56.1145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.8599 N-N= 1.041021519227D+02 E-N=-5.645119675936D+02 KE= 1.519946589402D+02 Symmetry A KE= 7.733885342697D+01 Symmetry B KE= 7.465580551327D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 3 11:53:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-2-3-9\FOpt\RHF\STO-3G\C4H6\CALLAN\03-Dec-2008\0\\#P HF/st o-3g opt\\butadiene HF optimisation\\0,1\C,-6.971491185,-0.2056144073, -0.0178453008\C,-8.4564554395,-0.3150682137,-0.0195155162\C,-9.1094353 826,-1.4547494486,-0.0167298399\C,-6.3185112334,0.9340668074,-0.020637 2072\H,-8.9973945197,0.6247502439,-0.0232834212\H,-10.1898804199,-1.49 66697177,-0.0180668047\H,-6.8294229096,1.8874753364,-0.0244142457\H,-8 .5985236969,-2.4081580002,-0.0129597918\H,-6.4305521122,-1.1454328476, -0.014072015\H,-5.2380661962,0.9759870766,-0.0193002262\\Version=AM64L -G03RevD.02\State=1-A\HF=-153.0203656\RMSD=8.339e-09\RMSF=8.906e-05\Th ermal=0.\Dipole=0.,0.,-0.0000002\PG=C02 [X(C4H6)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 3 11:53:34 2008.