Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbutfc.com Output=/home/callan/cisbut/cisbutfc.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2194078.cx1/Gau-11161.inp -scrdir=/tmp/pbs.2194078.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 11162. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbutfc.chk ---------------------------------------------------------------------- #p CAS(4,4,nroot=2,stateaverage) STO-3G pop=full nosymm guess=read geo m=checkpoint ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=11000000,28=2,32=1,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Dec 5 12:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ------------------------------------------------ cis butadiene FC point, state averaged orbitals. ------------------------------------------------ No Z-matrix found on checkpoint file. Cartesian coordinates read from the checkpoint file: /work/callan/cisbut/cisbutfc.chk Charge = 0 Multiplicity = 1 C 0.746387000000 0.000000000000 -0.563363000000 C -0.746387000000 0.000000000000 -0.563363000000 C -1.538882000000 0.000000000000 0.527773000000 C 1.538882000000 0.000000000000 0.527773000000 H -1.208634000000 0.000000000000 -1.543542000000 H -2.615777000000 0.000000000000 0.437232000000 H 1.143833000000 0.000000000000 1.533112000000 H -1.143833000000 0.000000000000 1.533112000000 H 1.208634000000 0.000000000000 -1.543542000000 H 2.615777000000 0.000000000000 0.437232000000 Recover connectivity data from disk. 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= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Dec 5 12:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746387 0.000000 -0.563363 2 6 0 -0.746387 0.000000 -0.563363 3 6 0 -1.538882 0.000000 0.527773 4 6 0 1.538882 0.000000 0.527773 5 1 0 -1.208634 0.000000 -1.543542 6 1 0 -2.615777 0.000000 0.437232 7 1 0 1.143833 0.000000 1.533112 8 1 0 -1.143833 0.000000 1.533112 9 1 0 1.208634 0.000000 -1.543542 10 1 0 2.615777 0.000000 0.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492774 0.000000 3 C 2.532397 1.348564 0.000000 4 C 1.348564 2.532397 3.077764 0.000000 5 H 2.186975 1.083708 2.097477 3.440812 0.000000 6 H 3.507896 2.120332 1.080694 4.155645 2.429715 7 H 2.133816 2.822789 2.864902 1.080171 3.872971 8 H 2.822789 2.133816 1.080171 2.864902 3.077336 9 H 1.083708 2.186975 3.440812 2.097477 2.417268 10 H 2.120332 3.507896 4.155645 1.080694 4.306923 6 7 8 9 10 6 H 0.000000 7 H 3.916072 0.000000 8 H 1.835095 2.287666 0.000000 9 H 4.306923 3.077336 3.872971 0.000000 10 H 5.231554 1.835095 3.916072 2.429715 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.8597709 5.6416921 4.4406758 Leave Link 202 at Fri Dec 5 12:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1127672159 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= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Dec 5 12:03:36 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. The smallest eigenvalue of the overlap matrix is 1.878D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 12:03:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 12:03:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/cisbut/cisbutfc.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Dec 5 12:03:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Fri Dec 5 12:03:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-05 Memory needed for Incore Integrals: 323920 Integrals KEPT IN MEMORY IBUJAK length= 7722 Integral file not found: evaluate integrals 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. Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.356557 UV 0.000000 TOTAL -152.825565 ITN= 1 MaxIt= 64 E= -152.4690087690 DE=-1.52D+02 Acc= 1.00D-05 Lan= 0 ITN= 2 MaxIt= 64 E= -152.7293705911 DE=-2.60D-01 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -152.7950964075 DE=-6.57D-02 Acc= 1.00D-05 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8088958604 DE=-1.38D-02 Acc= 1.00D-05 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8220177981 DE=-1.31D-02 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8243655142 DE=-2.35D-03 Acc= 1.00D-05 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8245114265 DE=-1.46D-04 Acc= 1.00D-05 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8245168016 DE=-5.38D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -153.1014967108 ( 1) 0.9084698 ( 10) 0.2433215 ( 3)-0.2056911 ( 4)-0.1666375 ( 5)-0.1233825 ( 16)-0.0942539 ( 9)-0.0811162 ( 11)-0.0775674 ( 12)-0.0745862 ( 20) 0.0535096 ( 18)-0.0158093 ( 17)-0.0045237 ( 7) 0.0000000 ( 8) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( 13) 0.0000000 ( 19) 0.0000000 ( ( 2) EIGENVALUE -152.8245168160 ( 3) 0.5683811 ( 4)-0.4981072 ( 5)-0.4244501 ( 9)-0.2607181 ( 11)-0.2362887 ( 12) 0.1898208 ( 16) 0.1739029 ( 10) 0.1556514 ( 18)-0.1233916 ( 17)-0.1141916 ( 1)-0.0729025 ( 20)-0.0280458 ( 13) 0.0000000 ( 14) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145232D+01 2 -0.163483D-13 0.956740D+00 3 -0.453734D+00 0.454671D-13 0.113331D+01 4 0.988387D-14 0.369672D+00 -0.746464D-13 0.457630D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 12:03:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.70116 0.70186 0.01178 -0.01025 -0.14630 2 2S 0.02958 0.02126 0.00621 -0.00569 0.38483 3 2PX -0.00232 0.00359 0.00182 -0.00203 -0.01772 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00083 0.00054 0.00268 -0.00271 0.05227 6 2 C 1S -0.70116 0.70186 -0.01178 -0.01025 -0.14630 7 2S -0.02958 0.02126 -0.00621 -0.00569 0.38483 8 2PX -0.00232 -0.00359 0.00182 0.00203 0.01772 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00083 0.00054 -0.00268 -0.00271 0.05227 11 3 C 1S -0.01228 0.01076 0.70149 0.70153 -0.10623 12 2S 0.00525 -0.00500 0.02575 0.02567 0.27650 13 2PX 0.00202 -0.00188 0.00069 0.00054 0.05610 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00262 0.00269 -0.00089 -0.00092 -0.06401 16 4 C 1S 0.01228 0.01076 -0.70149 0.70153 -0.10623 17 2S -0.00525 -0.00500 -0.02575 0.02567 0.27650 18 2PX 0.00202 0.00188 0.00069 -0.00054 -0.05610 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00262 0.00269 0.00089 -0.00092 -0.06401 21 5 H 1S 0.00495 -0.00489 0.00020 0.00009 0.08547 22 6 H 1S -0.00004 -0.00001 -0.00485 -0.00490 0.05905 23 7 H 1S 0.00010 -0.00012 0.00491 -0.00480 0.06594 24 8 H 1S -0.00010 -0.00012 -0.00491 -0.00480 0.06594 25 9 H 1S -0.00495 -0.00489 -0.00020 0.00009 0.08547 26 10 H 1S 0.00004 -0.00001 0.00485 -0.00490 0.05905 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.09995 0.08878 -0.09885 -0.01001 0.00965 2 2S -0.26643 -0.26808 0.30744 0.03205 -0.02105 3 2PX -0.12517 0.13643 0.12453 -0.20835 -0.21646 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07315 0.14264 -0.09454 0.21344 -0.26799 6 2 C 1S -0.09995 0.08878 0.09885 -0.01001 0.00965 7 2S 0.26643 -0.26808 -0.30744 0.03205 -0.02105 8 2PX -0.12517 -0.13643 0.12453 0.20835 0.21646 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.07315 0.14264 0.09454 0.21344 -0.26799 11 3 C 1S -0.14362 -0.11432 -0.06931 0.01323 0.00475 12 2S 0.38765 0.33590 0.22583 -0.04405 0.00118 13 2PX 0.02983 -0.05246 -0.08674 0.26492 -0.08760 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06509 0.07733 0.21419 0.10168 0.34722 16 4 C 1S 0.14362 -0.11432 0.06931 0.01323 0.00475 17 2S -0.38765 0.33590 -0.22583 -0.04405 0.00118 18 2PX 0.02983 0.05246 -0.08674 -0.26492 0.08760 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06509 0.07733 -0.21419 0.10168 0.34722 21 5 H 1S 0.07879 -0.13852 -0.22221 -0.19766 0.12125 22 6 H 1S 0.11190 0.15099 0.14060 -0.22297 0.04735 23 7 H 1S -0.09878 0.15942 -0.20074 0.13098 0.25685 24 8 H 1S 0.09878 0.15942 0.20074 0.13098 0.25685 25 9 H 1S -0.07879 -0.13852 0.22221 -0.19766 0.12125 26 10 H 1S -0.11190 0.15099 -0.14060 -0.22297 0.04735 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.02505 0.01135 0.02029 0.00000 0.00000 2 2S -0.07747 -0.05709 -0.08411 0.00000 0.00000 3 2PX -0.00064 0.01999 0.39724 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.53523 -0.33427 5 2PZ -0.18961 0.32221 -0.10176 0.00000 0.00000 6 2 C 1S -0.02505 -0.01135 0.02029 0.00000 0.00000 7 2S 0.07747 0.05709 -0.08411 0.00000 0.00000 8 2PX -0.00064 0.01999 -0.39724 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.53523 0.33427 10 2PZ 0.18961 -0.32221 -0.10176 0.00000 0.00000 11 3 C 1S -0.01097 0.01953 -0.00615 0.00000 0.00000 12 2S 0.03048 -0.06161 0.01314 0.00000 0.00000 13 2PX 0.38681 0.01466 0.25325 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.28884 0.57259 15 2PZ 0.04971 0.32875 0.05079 0.00000 0.00000 16 4 C 1S 0.01097 -0.01953 -0.00615 0.00000 0.00000 17 2S -0.03048 0.06161 0.01314 0.00000 0.00000 18 2PX 0.38681 0.01466 -0.25325 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28884 -0.57259 20 2PZ -0.04971 -0.32875 0.05079 0.00000 0.00000 21 5 H 1S -0.10892 0.31669 0.23740 0.00000 0.00000 22 6 H 1S -0.32945 -0.08042 -0.27047 0.00000 0.00000 23 7 H 1S -0.16617 -0.26985 0.18910 0.00000 0.00000 24 8 H 1S 0.16617 0.26985 0.18910 0.00000 0.00000 25 9 H 1S 0.10892 -0.31669 0.23740 0.00000 0.00000 26 10 H 1S 0.32945 0.08042 -0.27047 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 0.00000 0.06743 -0.04011 -0.02338 2 2S 0.00000 0.00000 -0.41974 0.33517 0.14735 3 2PX 0.00000 0.00000 -0.16945 0.54423 0.16111 4 2PY -0.40202 0.73077 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.45644 0.80140 -0.48610 6 2 C 1S 0.00000 0.00000 0.06743 0.04011 -0.02338 7 2S 0.00000 0.00000 -0.41974 -0.33517 0.14735 8 2PX 0.00000 0.00000 0.16945 0.54423 -0.16111 9 2PY -0.40202 -0.73077 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.45644 -0.80140 -0.48610 11 3 C 1S 0.00000 0.00000 0.01275 -0.07110 0.00089 12 2S 0.00000 0.00000 -0.09061 0.56160 0.00960 13 2PX 0.00000 0.00000 0.30978 0.40878 0.71703 14 2PY 0.66532 0.45215 0.00000 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.24557 -0.63831 0.21228 16 4 C 1S 0.00000 0.00000 0.01275 0.07110 0.00089 17 2S 0.00000 0.00000 -0.09061 -0.56160 0.00960 18 2PX 0.00000 0.00000 -0.30978 0.40878 -0.71703 19 2PY 0.66532 -0.45215 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24557 0.63831 0.21228 21 5 H 1S 0.00000 0.00000 0.72798 -0.21926 -0.46723 22 6 H 1S 0.00000 0.00000 0.38562 0.05335 0.60054 23 7 H 1S 0.00000 0.00000 -0.31631 -0.12545 -0.35885 24 8 H 1S 0.00000 0.00000 -0.31631 0.12545 -0.35885 25 9 H 1S 0.00000 0.00000 0.72798 0.21926 -0.46723 26 10 H 1S 0.00000 0.00000 0.38562 -0.05335 0.60054 21 22 23 24 25 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.09000 0.09040 0.10982 -0.02809 0.14461 2 2S -0.59465 -0.53211 -0.80138 0.16130 -0.90360 3 2PX 0.20999 0.59669 -0.50192 0.10264 -0.06781 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.23493 -0.17214 -0.39702 0.16089 0.17914 6 2 C 1S -0.09000 -0.09040 0.10982 -0.02809 -0.14461 7 2S 0.59465 0.53211 -0.80138 0.16130 0.90360 8 2PX 0.20999 0.59669 0.50192 -0.10264 -0.06781 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.23493 0.17214 -0.39702 0.16089 -0.17914 11 3 C 1S -0.09404 0.03413 -0.07277 0.15268 0.11181 12 2S 0.62949 -0.20270 0.52810 -0.97138 -0.70914 13 2PX -0.36426 0.36972 0.33469 0.07526 -0.16936 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.34526 0.29978 -0.75283 -0.31239 -0.07909 16 4 C 1S 0.09404 -0.03413 -0.07277 0.15268 -0.11181 17 2S -0.62949 0.20270 0.52810 -0.97138 0.70914 18 2PX -0.36426 0.36972 -0.33469 -0.07526 -0.16936 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.34526 -0.29978 -0.75283 -0.31239 0.07909 21 5 H 1S -0.37441 0.12726 0.17550 -0.00434 -0.64762 22 6 H 1S -0.57100 0.54066 -0.00445 0.53606 0.19418 23 7 H 1S 0.50440 0.34780 0.21074 0.68342 -0.51951 24 8 H 1S -0.50440 -0.34780 0.21074 0.68342 0.51951 25 9 H 1S 0.37441 -0.12726 0.17550 -0.00434 0.64762 26 10 H 1S 0.57100 -0.54066 -0.00445 0.53606 -0.19418 26 V EIGENVALUES -- 0.00000 1 1 C 1S -0.02653 2 2S 0.16392 3 2PX -0.70214 4 2PY 0.00000 5 2PZ 0.42765 6 2 C 1S 0.02653 7 2S -0.16392 8 2PX -0.70214 9 2PY 0.00000 10 2PZ -0.42765 11 3 C 1S -0.00928 12 2S 0.06444 13 2PX 0.52331 14 2PY 0.00000 15 2PZ 0.39615 16 4 C 1S 0.00928 17 2S -0.06444 18 2PX 0.52331 19 2PY 0.00000 20 2PZ -0.39615 21 5 H 1S -0.43029 22 6 H 1S 0.38023 23 7 H 1S 0.45885 24 8 H 1S -0.45885 25 9 H 1S 0.43029 26 10 H 1S -0.38023 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06978 2 2S -0.21230 0.80932 3 2PX -0.00182 -0.01671 0.59718 4 2PY 0.00000 0.00000 0.00000 0.95784 5 2PZ 0.00038 -0.02059 -0.00878 0.00000 0.60976 6 2 C 1S 0.02063 -0.05711 0.10303 0.00000 -0.00583 7 2S -0.05711 0.10662 -0.29865 0.00000 0.03236 8 2PX -0.10303 0.29865 -0.47085 0.00000 0.02458 9 2PY 0.00000 0.00000 0.00000 0.43586 0.00000 10 2PZ -0.00583 0.03236 -0.02458 0.00000 -0.00650 11 3 C 1S -0.00471 0.01505 -0.02056 0.00000 0.01144 12 2S 0.01358 -0.03764 0.06677 0.00000 -0.04805 13 2PX 0.02058 -0.08143 0.08343 0.00000 -0.02581 14 2PY 0.00000 0.00000 0.00000 -0.11556 0.00000 15 2PZ -0.00612 0.01373 -0.04622 0.00000 0.02436 16 4 C 1S 0.02688 -0.06767 -0.06476 0.00000 -0.09776 17 2S -0.06830 0.09189 0.15323 0.00000 0.25300 18 2PX 0.07077 -0.17999 -0.14141 0.00000 -0.22459 19 2PY 0.00000 0.00000 0.00000 -0.15054 0.00000 20 2PZ 0.09209 -0.22823 -0.21168 0.00000 -0.29968 21 5 H 1S 0.02782 -0.11547 0.11533 0.00000 0.04762 22 6 H 1S -0.01992 0.08076 -0.09915 0.00000 0.01389 23 7 H 1S 0.02470 -0.08307 -0.01018 0.00000 -0.12628 24 8 H 1S 0.01320 -0.05473 0.06146 0.00000 -0.00939 25 9 H 1S -0.10889 0.27973 0.23990 0.00000 -0.50415 26 10 H 1S 0.02794 -0.09323 -0.10754 0.00000 -0.04637 6 7 8 9 10 6 2 C 1S 2.06978 7 2S -0.21230 0.80932 8 2PX 0.00182 0.01671 0.59718 9 2PY 0.00000 0.00000 0.00000 0.95784 10 2PZ 0.00038 -0.02059 0.00878 0.00000 0.60976 11 3 C 1S 0.02688 -0.06767 0.06476 0.00000 -0.09776 12 2S -0.06830 0.09189 -0.15323 0.00000 0.25300 13 2PX -0.07077 0.17999 -0.14141 0.00000 0.22459 14 2PY 0.00000 0.00000 0.00000 -0.15054 0.00000 15 2PZ 0.09209 -0.22823 0.21168 0.00000 -0.29968 16 4 C 1S -0.00471 0.01505 0.02056 0.00000 0.01144 17 2S 0.01358 -0.03764 -0.06677 0.00000 -0.04805 18 2PX -0.02058 0.08143 0.08343 0.00000 0.02581 19 2PY 0.00000 0.00000 0.00000 -0.11556 0.00000 20 2PZ -0.00612 0.01373 0.04622 0.00000 0.02436 21 5 H 1S -0.10889 0.27973 -0.23990 0.00000 -0.50415 22 6 H 1S 0.02794 -0.09323 0.10754 0.00000 -0.04637 23 7 H 1S 0.01320 -0.05473 -0.06146 0.00000 -0.00939 24 8 H 1S 0.02470 -0.08307 0.01018 0.00000 -0.12628 25 9 H 1S 0.02782 -0.11547 -0.11533 0.00000 0.04762 26 10 H 1S -0.01992 0.08076 0.09915 0.00000 0.01389 11 12 13 14 15 11 3 C 1S 2.07005 12 2S -0.21069 0.79752 13 2PX 0.00031 -0.01529 0.61230 14 2PY 0.00000 0.00000 0.00000 1.03858 15 2PZ -0.00038 0.01839 0.01049 0.00000 0.60848 16 4 C 1S -0.00263 0.00877 0.00740 0.00000 0.00048 17 2S 0.00877 -0.02922 -0.02684 0.00000 0.00095 18 2PX -0.00740 0.02684 0.02073 0.00000 0.00359 19 2PY 0.00000 0.00000 0.00000 0.03269 0.00000 20 2PZ 0.00048 0.00095 -0.00359 0.00000 -0.03421 21 5 H 1S 0.02963 -0.10668 -0.01330 0.00000 0.12765 22 6 H 1S -0.11042 0.28633 -0.54760 0.00000 -0.06409 23 7 H 1S 0.00257 -0.00651 0.00332 0.00000 -0.02665 24 8 H 1S -0.10981 0.28122 0.21837 0.00000 0.50753 25 9 H 1S -0.01656 0.06307 0.05013 0.00000 -0.05620 26 10 H 1S -0.00172 0.00665 0.00231 0.00000 0.01583 16 17 18 19 20 16 4 C 1S 2.07005 17 2S -0.21069 0.79752 18 2PX -0.00031 0.01529 0.61230 19 2PY 0.00000 0.00000 0.00000 1.03858 20 2PZ -0.00038 0.01839 -0.01049 0.00000 0.60848 21 5 H 1S -0.01656 0.06307 -0.05013 0.00000 -0.05620 22 6 H 1S -0.00172 0.00665 -0.00231 0.00000 0.01583 23 7 H 1S -0.10981 0.28122 -0.21837 0.00000 0.50753 24 8 H 1S 0.00257 -0.00651 -0.00332 0.00000 -0.02665 25 9 H 1S 0.02963 -0.10668 0.01330 0.00000 0.12765 26 10 H 1S -0.11042 0.28633 0.54760 0.00000 -0.06409 21 22 23 24 25 21 5 H 1S 0.60883 22 6 H 1S -0.08455 0.59748 23 7 H 1S 0.00633 -0.00611 0.59837 24 8 H 1S 0.12846 -0.15469 -0.00367 0.59837 25 9 H 1S -0.06225 -0.03651 0.12846 0.00633 0.60883 26 10 H 1S -0.03651 0.00820 -0.15469 -0.00611 -0.08455 26 26 10 H 1S 0.59748 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06978 2 2S -0.05273 0.80932 3 2PX 0.00000 0.00000 0.59718 4 2PY 0.00000 0.00000 0.00000 0.95784 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60976 6 2 C 1S 0.00000 -0.00171 -0.00514 0.00000 0.00000 7 2S -0.00171 0.03411 0.10568 0.00000 0.00000 8 2PX -0.00514 0.10568 0.15091 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.07828 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00117 11 3 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 12 2S 0.00002 -0.00179 -0.00435 0.00000 -0.00149 13 2PX 0.00005 -0.00530 -0.00650 0.00000 -0.00120 14 2PY 0.00000 0.00000 0.00000 -0.00224 0.00000 15 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 16 4 C 1S 0.00000 -0.00287 -0.00268 0.00000 -0.00556 17 2S -0.00290 0.03592 0.03659 0.00000 0.08317 18 2PX -0.00292 0.04298 -0.00560 0.00000 0.06002 19 2PY 0.00000 0.00000 0.00000 -0.03518 0.00000 20 2PZ -0.00524 0.07503 0.05657 0.00000 0.04024 21 5 H 1S 0.00014 -0.01061 -0.01231 0.00000 -0.00255 22 6 H 1S 0.00000 0.00041 0.00081 0.00000 0.00003 23 7 H 1S 0.00014 -0.00841 -0.00025 0.00000 -0.01612 24 8 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 25 9 H 1S -0.00688 0.13829 0.04804 0.00000 0.21405 26 10 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00290 6 7 8 9 10 6 2 C 1S 2.06978 7 2S -0.05273 0.80932 8 2PX 0.00000 0.00000 0.59718 9 2PY 0.00000 0.00000 0.00000 0.95784 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60976 11 3 C 1S 0.00000 -0.00287 -0.00268 0.00000 -0.00556 12 2S -0.00290 0.03592 0.03659 0.00000 0.08317 13 2PX -0.00292 0.04298 -0.00560 0.00000 0.06002 14 2PY 0.00000 0.00000 0.00000 -0.03518 0.00000 15 2PZ -0.00524 0.07503 0.05657 0.00000 0.04024 16 4 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 17 2S 0.00002 -0.00179 -0.00435 0.00000 -0.00149 18 2PX 0.00005 -0.00530 -0.00650 0.00000 -0.00120 19 2PY 0.00000 0.00000 0.00000 -0.00224 0.00000 20 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 21 5 H 1S -0.00688 0.13829 0.04804 0.00000 0.21405 22 6 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00290 23 7 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 24 8 H 1S 0.00014 -0.00841 -0.00025 0.00000 -0.01612 25 9 H 1S 0.00014 -0.01061 -0.01231 0.00000 -0.00255 26 10 H 1S 0.00000 0.00041 0.00081 0.00000 0.00003 11 12 13 14 15 11 3 C 1S 2.07005 12 2S -0.05233 0.79752 13 2PX 0.00000 0.00000 0.61230 14 2PY 0.00000 0.00000 0.00000 1.03858 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60848 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00038 -0.00059 0.00000 0.00000 18 2PX 0.00000 -0.00059 -0.00073 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 21 5 H 1S 0.00019 -0.01153 -0.00029 0.00000 -0.01734 22 6 H 1S -0.00703 0.14205 0.25671 0.00000 0.00253 23 7 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 24 8 H 1S -0.00700 0.13961 0.03759 0.00000 0.22231 25 9 H 1S 0.00000 0.00038 0.00040 0.00000 0.00034 26 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07005 17 2S -0.05233 0.79752 18 2PX 0.00000 0.00000 0.61230 19 2PY 0.00000 0.00000 0.00000 1.03858 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60848 21 5 H 1S 0.00000 0.00038 0.00040 0.00000 0.00034 22 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 23 7 H 1S -0.00700 0.13961 0.03759 0.00000 0.22231 24 8 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 25 9 H 1S 0.00019 -0.01153 -0.00029 0.00000 -0.01734 26 10 H 1S -0.00703 0.14205 0.25671 0.00000 0.00253 21 22 23 24 25 21 5 H 1S 0.60883 22 6 H 1S -0.00477 0.59748 23 7 H 1S 0.00002 -0.00001 0.59837 24 8 H 1S 0.00199 -0.02403 -0.00027 0.59837 25 9 H 1S -0.00359 -0.00003 0.00199 0.00002 0.60883 26 10 H 1S -0.00003 0.00000 -0.02403 -0.00001 -0.00477 26 26 10 H 1S 0.59748 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.14684 3 2PX 0.94271 4 2PY 0.99869 5 2PZ 0.97596 6 2 C 1S 1.99279 7 2S 1.14684 8 2PX 0.94271 9 2PY 0.99869 10 2PZ 0.97596 11 3 C 1S 1.99286 12 2S 1.15975 13 2PX 0.98703 14 2PY 1.00131 15 2PZ 0.97978 16 4 C 1S 1.99286 17 2S 1.15975 18 2PX 0.98703 19 2PY 1.00131 20 2PZ 0.97978 21 5 H 1S 0.94275 22 6 H 1S 0.93917 23 7 H 1S 0.94034 24 8 H 1S 0.94034 25 9 H 1S 0.94275 26 10 H 1S 0.93917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938421 0.459798 -0.025359 0.367571 -0.025329 0.001256 2 C 0.459798 4.938421 0.367571 -0.025359 0.393500 -0.024996 3 C -0.025359 0.367571 5.022274 -0.002293 -0.028975 0.394263 4 C 0.367571 -0.025359 -0.002293 5.022274 0.001118 0.000009 5 H -0.025329 0.393500 -0.028975 0.001118 0.608826 -0.004771 6 H 0.001256 -0.024996 0.394263 0.000009 -0.004771 0.597478 7 H -0.024640 -0.003224 -0.000369 0.392503 0.000015 -0.000013 8 H -0.003224 -0.024640 0.392503 -0.000369 0.001990 -0.024029 9 H 0.393500 -0.025329 0.001118 -0.028975 -0.003594 -0.000029 10 H -0.024996 0.001256 0.000009 0.394263 -0.000029 0.000000 7 8 9 10 1 C -0.024640 -0.003224 0.393500 -0.024996 2 C -0.003224 -0.024640 -0.025329 0.001256 3 C -0.000369 0.392503 0.001118 0.000009 4 C 0.392503 -0.000369 -0.028975 0.394263 5 H 0.000015 0.001990 -0.003594 -0.000029 6 H -0.000013 -0.024029 -0.000029 0.000000 7 H 0.598373 -0.000267 0.001990 -0.024029 8 H -0.000267 0.598373 0.000015 -0.000013 9 H 0.001990 0.000015 0.608826 -0.004771 10 H -0.024029 -0.000013 -0.004771 0.597478 Mulliken atomic charges: 1 1 C -0.056998 2 C -0.056998 3 C -0.120744 4 C -0.120744 5 H 0.057249 6 H 0.060833 7 H 0.059661 8 H 0.059661 9 H 0.057249 10 H 0.060833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000250 2 C 0.000250 3 C -0.000250 4 C -0.000250 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): = 306.9203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0097 Tot= 0.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5718 YY= -24.6363 ZZ= -23.0206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8378 YY= -1.2267 ZZ= 0.3890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9651 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2602 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3668 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.6966 YYYY= -19.4304 ZZZZ= -92.6858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.3020 XXZZ= -62.7804 YYZZ= -20.8376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041127672159D+02 E-N=-1.130382879768D+03 KE= 3.053466839011D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62448 2 O 0.00000 15.65525 3 O 0.00000 15.63886 4 O 0.00000 15.63977 5 O 0.00000 1.40712 6 O 0.00000 1.46504 7 O 0.00000 1.25472 8 O 0.00000 1.21062 9 O 0.00000 0.88433 10 O 0.00000 1.14795 11 O 0.00000 1.06629 12 O 0.00000 1.18845 13 O 0.00000 1.20697 14 O 0.00000 1.17487 15 O 0.00000 1.36014 16 V 0.00000 1.71001 17 V 0.00000 2.00560 18 V 0.00000 1.98680 19 V 0.00000 3.39326 20 V 0.00000 2.46755 21 V 0.00000 2.53815 22 V 0.00000 2.39988 23 V 0.00000 3.26647 24 V 0.00000 2.47500 25 V 0.00000 2.81452 26 V 0.00000 2.87769 Total kinetic energy from orbitals= 1.518496670047D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 12:03:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-2-2-3\SP\CASSCF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p CAS( 4,4,nroot=2,stateaverage) STO-3G pop=full nosymm guess=read geom=check point\\cis butadiene FC point, state averaged orbitals.\\0,1\C,0.74638 7,0.,-0.563363\C,-0.746387,0.,-0.563363\C,-1.538882,0.,0.527773\C,1.53 8882,0.,0.527773\H,-1.208634,0.,-1.543542\H,-2.615777,0.,0.437232\H,1. 143833,0.,1.533112\H,-1.143833,0.,1.533112\H,1.208634,0.,-1.543542\H,2 .615777,0.,0.437232\\Version=AM64L-G03RevD.02\HF=-152.8245168\MP2=-152 .8245168\RMSD=0.000e+00\Thermal=0.\Dipole=0.,0.,-0.0038207\PG=C02V [SG V(C4H6)]\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 12:03:39 2008.