Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/buta-fc.com Output=/home/callan/cisbut/buta-fc.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2204391.cx1/Gau-17604.inp -scrdir=/tmp/pbs.2204391.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 17605. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 10-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/buta/buta-fc.chk ------------------------------------------------------------------ #p CAS(4,4,nroot=2,stateaverage) STO-3G pop=full nosymm guess=read ------------------------------------------------------------------ 1/38=1/1; 2/15=1,17=6,18=5,40=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 Wed Dec 10 16:33:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ------------------------------------------------ cis butadiene FC point, state averaged orbitals. ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7462 0. -0.56372 C -0.7462 0. -0.56372 C -1.53818 0. 0.52797 C 1.53818 0. 0.52797 H -1.20816 0. -1.54415 H -2.61519 0. 0.43793 H 1.14286 0. 1.53319 H -1.14286 0. 1.53319 H 1.20816 0. -1.54415 H 2.61519 0. 0.43793 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 10 16:33:04 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 0.746199 0.000000 -0.563715 2 6 0 -0.746199 0.000000 -0.563715 3 6 0 -1.538182 0.000000 0.527965 4 6 0 1.538182 0.000000 0.527965 5 1 0 -1.208159 0.000000 -1.544152 6 1 0 -2.615186 0.000000 0.437926 7 1 0 1.142857 0.000000 1.533190 8 1 0 -1.142857 0.000000 1.533190 9 1 0 1.208159 0.000000 -1.544152 10 1 0 2.615186 0.000000 0.437926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492398 0.000000 3 C 2.531830 1.348704 0.000000 4 C 1.348704 2.531830 3.076364 0.000000 5 H 2.186498 1.083819 2.098234 3.440357 0.000000 6 H 3.507448 2.120471 1.080761 4.154344 2.430711 7 H 2.134092 2.822329 2.863293 1.080166 3.872636 8 H 2.822329 2.134092 1.080166 2.863293 3.078035 9 H 1.083819 2.186498 3.440357 2.098234 2.416318 10 H 2.120471 3.507448 4.154344 1.080761 4.306576 6 7 8 9 10 6 H 0.000000 7 H 3.914395 0.000000 8 H 1.835036 2.285714 0.000000 9 H 4.306576 3.078035 3.872636 0.000000 10 H 5.230372 1.835036 3.914395 2.430711 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): 20.8426600 5.6461971 4.4426894 Leave Link 202 at Wed Dec 10 16:33:05 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 104.1200664354 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 Wed Dec 10 16:33:05 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 Wed Dec 10 16:33:05 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:33:05 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/buta/buta-fc.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Dec 10 16:33:05 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 Wed Dec 10 16:33:06 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 0.000000 UV 0.000000 TOTAL -152.824696 ITN= 1 MaxIt= 64 E= -152.8246958783 DE=-1.53D+02 Acc= 1.00D-05 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8246958782 DE= 1.10D-10 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -153.1014972825 ( 1) 0.9084672 ( 10) 0.2433243 ( 3)-0.2058702 ( 4)-0.1665160 ( 5)-0.1232450 ( 16)-0.0942690 ( 9)-0.0810951 ( 11)-0.0775546 ( 12)-0.0746157 ( 20) 0.0535297 ( 18)-0.0158145 ( 17)-0.0045201 ( 2) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -152.8246958781 ( 3) 0.5684426 ( 4)-0.4980948 ( 5)-0.4245142 ( 9)-0.2606829 ( 11)-0.2362993 ( 12) 0.1897486 ( 16) 0.1737839 ( 10) 0.1557078 ( 18)-0.1233673 ( 17)-0.1141653 ( 1)-0.0726657 ( 20)-0.0280269 ( 14) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( 19) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145248D+01 2 -0.256656D-13 0.956566D+00 3 -0.453303D+00 0.293499D-13 0.113337D+01 4 -0.924305D-13 0.369402D+00 -0.281308D-13 0.457582D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:33:07 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 0.01167 -0.01013 -0.14632 2 2S 0.02958 0.02125 0.00620 -0.00568 0.38488 3 2PX -0.00232 0.00359 0.00182 -0.00203 -0.01792 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00083 0.00054 0.00268 -0.00271 0.05225 6 2 C 1S -0.70116 0.70186 -0.01167 -0.01013 -0.14632 7 2S -0.02958 0.02125 -0.00620 -0.00568 0.38488 8 2PX -0.00232 -0.00359 0.00182 0.00203 0.01792 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00083 0.00054 -0.00268 -0.00271 0.05225 11 3 C 1S -0.01216 0.01064 0.70149 0.70153 -0.10619 12 2S 0.00525 -0.00500 0.02575 0.02566 0.27639 13 2PX 0.00202 -0.00188 0.00069 0.00053 0.05608 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00262 0.00269 -0.00089 -0.00092 -0.06402 16 4 C 1S 0.01216 0.01064 -0.70149 0.70153 -0.10619 17 2S -0.00525 -0.00500 -0.02575 0.02566 0.27639 18 2PX 0.00202 0.00188 0.00069 -0.00053 -0.05608 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00262 0.00269 0.00089 -0.00092 -0.06402 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 0.05901 23 7 H 1S 0.00010 -0.00012 0.00491 -0.00480 0.06592 24 8 H 1S -0.00010 -0.00012 -0.00491 -0.00480 0.06592 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 0.05901 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 0.09993 0.08874 -0.09887 -0.00999 0.00968 2 2S -0.26641 -0.26792 0.30751 0.03198 -0.02116 3 2PX -0.12512 0.13647 0.12454 -0.20834 -0.21621 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07318 0.14275 -0.09457 0.21355 -0.26791 6 2 C 1S -0.09993 0.08874 0.09887 -0.00999 0.00968 7 2S 0.26641 -0.26792 -0.30751 0.03198 -0.02116 8 2PX -0.12512 -0.13647 0.12454 0.20834 0.21621 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.07318 0.14275 0.09457 0.21355 -0.26791 11 3 C 1S -0.14363 -0.11434 -0.06929 0.01327 0.00474 12 2S 0.38773 0.33593 0.22573 -0.04419 0.00113 13 2PX 0.02975 -0.05236 -0.08671 0.26496 -0.08717 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06510 0.07725 0.21417 0.10138 0.34733 16 4 C 1S 0.14363 -0.11434 0.06929 0.01327 0.00474 17 2S -0.38773 0.33593 -0.22573 -0.04419 0.00113 18 2PX 0.02975 0.05236 -0.08671 -0.26496 0.08717 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06510 0.07725 -0.21417 0.10138 0.34733 21 5 H 1S 0.07879 -0.13850 -0.22229 -0.19774 0.12119 22 6 H 1S 0.11194 0.15094 0.14060 -0.22302 0.04706 23 7 H 1S -0.09880 0.15945 -0.20072 0.13076 0.25712 24 8 H 1S 0.09880 0.15945 0.20072 0.13076 0.25712 25 9 H 1S -0.07879 -0.13850 0.22229 -0.19774 0.12119 26 10 H 1S -0.11194 0.15094 -0.14060 -0.22302 0.04706 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 0.02504 0.01136 0.02026 0.00000 0.00000 2 2S -0.07746 -0.05713 -0.08395 0.00000 0.00000 3 2PX -0.00061 0.01993 0.39741 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.53523 -0.33430 5 2PZ -0.18977 0.32209 -0.10146 0.00000 0.00000 6 2 C 1S -0.02504 -0.01136 0.02026 0.00000 0.00000 7 2S 0.07746 0.05713 -0.08395 0.00000 0.00000 8 2PX -0.00061 0.01993 -0.39741 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.53523 0.33430 10 2PZ 0.18977 -0.32209 -0.10146 0.00000 0.00000 11 3 C 1S -0.01102 0.01950 -0.00616 0.00000 0.00000 12 2S 0.03066 -0.06153 0.01321 0.00000 0.00000 13 2PX 0.38686 0.01493 0.25340 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.28881 0.57262 15 2PZ 0.04947 0.32882 0.05043 0.00000 0.00000 16 4 C 1S 0.01102 -0.01950 -0.00616 0.00000 0.00000 17 2S -0.03066 0.06153 0.01321 0.00000 0.00000 18 2PX 0.38686 0.01493 -0.25340 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28881 -0.57262 20 2PZ -0.04947 -0.32882 0.05043 0.00000 0.00000 21 5 H 1S -0.10905 0.31658 0.23732 0.00000 0.00000 22 6 H 1S -0.32946 -0.08050 -0.27052 0.00000 0.00000 23 7 H 1S -0.16607 -0.26994 0.18886 0.00000 0.00000 24 8 H 1S 0.16607 0.26994 0.18886 0.00000 0.00000 25 9 H 1S 0.10905 -0.31658 0.23732 0.00000 0.00000 26 10 H 1S 0.32946 0.08050 -0.27052 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 -0.08997 0.06755 0.02805 2 2S 0.00000 0.00000 0.52962 -0.42047 -0.16102 3 2PX 0.00000 0.00000 -0.59662 -0.16990 -0.10257 4 2PY -0.40195 0.73081 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.17248 0.45588 -0.16172 6 2 C 1S 0.00000 0.00000 0.08997 0.06755 0.02805 7 2S 0.00000 0.00000 -0.52962 -0.42047 -0.16102 8 2PX 0.00000 0.00000 -0.59662 0.16990 0.10257 9 2PY -0.40195 -0.73081 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 -0.17248 0.45588 -0.16172 11 3 C 1S 0.00000 0.00000 -0.03402 0.01247 -0.15274 12 2S 0.00000 0.00000 0.20208 -0.08884 0.97169 13 2PX 0.00000 0.00000 -0.37100 0.30998 -0.07559 14 2PY 0.66532 0.45210 0.00000 0.00000 0.00000 15 2PZ 0.00000 0.00000 -0.29922 0.24538 0.31174 16 4 C 1S 0.00000 0.00000 0.03402 0.01247 -0.15274 17 2S 0.00000 0.00000 -0.20208 -0.08884 0.97169 18 2PX 0.00000 0.00000 -0.37100 -0.30998 0.07559 19 2PY 0.66532 -0.45210 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.29922 0.24538 0.31174 21 5 H 1S 0.00000 0.00000 -0.12881 0.72799 0.00336 22 6 H 1S 0.00000 0.00000 -0.54126 0.38489 -0.53666 23 7 H 1S 0.00000 0.00000 -0.34818 -0.31712 -0.68273 24 8 H 1S 0.00000 0.00000 0.34818 -0.31712 -0.68273 25 9 H 1S 0.00000 0.00000 0.12881 0.72799 0.00336 26 10 H 1S 0.00000 0.00000 0.54126 0.38489 -0.53666 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 -0.14485 0.09005 -0.02348 -0.10972 0.02670 2 2S 0.90507 -0.59502 0.14818 0.80060 -0.16513 3 2PX 0.06728 0.21095 0.16165 0.50128 0.70278 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.17877 0.23465 -0.48571 0.39791 -0.42684 6 2 C 1S 0.14485 -0.09005 -0.02348 -0.10972 -0.02670 7 2S -0.90507 0.59502 0.14818 0.80060 0.16513 8 2PX 0.06728 0.21095 -0.16165 -0.50128 0.70278 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.17877 -0.23465 -0.48571 0.39791 0.42684 11 3 C 1S -0.11186 -0.09405 0.00095 0.07270 0.00933 12 2S 0.70940 0.62958 0.00925 -0.52753 -0.06483 13 2PX 0.16856 -0.36342 0.71668 -0.33480 -0.52326 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.07746 0.34602 0.21276 0.75304 -0.39623 16 4 C 1S 0.11186 0.09405 0.00095 0.07270 -0.00933 17 2S -0.70940 -0.62958 0.00925 -0.52753 0.06483 18 2PX 0.16856 -0.36342 -0.71668 0.33480 -0.52326 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.07746 -0.34602 0.21276 0.75304 0.39623 21 5 H 1S 0.64778 -0.37392 -0.46743 -0.17436 0.42945 22 6 H 1S -0.19517 -0.57019 0.60038 0.00386 -0.37988 23 7 H 1S 0.51807 0.50543 -0.35910 -0.21091 -0.45927 24 8 H 1S -0.51807 -0.50543 -0.35910 -0.21091 0.45927 25 9 H 1S -0.64778 0.37392 -0.46743 -0.17436 -0.42945 26 10 H 1S 0.19517 0.57019 0.60038 0.00386 0.37988 26 V EIGENVALUES -- 0.00000 1 1 C 1S -0.04005 2 2S 0.33459 3 2PX 0.54327 4 2PY 0.00000 5 2PZ 0.80206 6 2 C 1S 0.04005 7 2S -0.33459 8 2PX 0.54327 9 2PY 0.00000 10 2PZ -0.80206 11 3 C 1S -0.07104 12 2S 0.56105 13 2PX 0.40851 14 2PY 0.00000 15 2PZ -0.63833 16 4 C 1S 0.07104 17 2S -0.56105 18 2PX 0.40851 19 2PY 0.00000 20 2PZ 0.63833 21 5 H 1S -0.22012 22 6 H 1S 0.05355 23 7 H 1S -0.12567 24 8 H 1S 0.12567 25 9 H 1S 0.22012 26 10 H 1S -0.05355 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06977 2 2S -0.21228 0.80925 3 2PX -0.00180 -0.01668 0.59725 4 2PY 0.00000 0.00000 0.00000 0.95777 5 2PZ 0.00040 -0.02068 -0.00884 0.00000 0.60969 6 2 C 1S 0.02064 -0.05709 0.10305 0.00000 -0.00582 7 2S -0.05709 0.10641 -0.29861 0.00000 0.03231 8 2PX -0.10305 0.29861 -0.47096 0.00000 0.02450 9 2PY 0.00000 0.00000 0.00000 0.43569 0.00000 10 2PZ -0.00582 0.03231 -0.02450 0.00000 -0.00654 11 3 C 1S -0.00472 0.01506 -0.02056 0.00000 0.01144 12 2S 0.01360 -0.03769 0.06684 0.00000 -0.04808 13 2PX 0.02058 -0.08146 0.08346 0.00000 -0.02580 14 2PY 0.00000 0.00000 0.00000 -0.11552 0.00000 15 2PZ -0.00613 0.01377 -0.04627 0.00000 0.02439 16 4 C 1S 0.02688 -0.06768 -0.06474 0.00000 -0.09777 17 2S -0.06832 0.09201 0.15328 0.00000 0.25305 18 2PX 0.07072 -0.17991 -0.14132 0.00000 -0.22452 19 2PY 0.00000 0.00000 0.00000 -0.15042 0.00000 20 2PZ 0.09210 -0.22824 -0.21165 0.00000 -0.29971 21 5 H 1S 0.02784 -0.11550 0.11536 0.00000 0.04768 22 6 H 1S -0.01992 0.08076 -0.09915 0.00000 0.01389 23 7 H 1S 0.02471 -0.08304 -0.01019 0.00000 -0.12621 24 8 H 1S 0.01320 -0.05471 0.06143 0.00000 -0.00940 25 9 H 1S -0.10891 0.27985 0.24008 0.00000 -0.50401 26 10 H 1S 0.02793 -0.09323 -0.10752 0.00000 -0.04647 6 7 8 9 10 6 2 C 1S 2.06977 7 2S -0.21228 0.80925 8 2PX 0.00180 0.01668 0.59725 9 2PY 0.00000 0.00000 0.00000 0.95777 10 2PZ 0.00040 -0.02068 0.00884 0.00000 0.60969 11 3 C 1S 0.02688 -0.06768 0.06474 0.00000 -0.09777 12 2S -0.06832 0.09201 -0.15328 0.00000 0.25305 13 2PX -0.07072 0.17991 -0.14132 0.00000 0.22452 14 2PY 0.00000 0.00000 0.00000 -0.15042 0.00000 15 2PZ 0.09210 -0.22824 0.21165 0.00000 -0.29971 16 4 C 1S -0.00472 0.01506 0.02056 0.00000 0.01144 17 2S 0.01360 -0.03769 -0.06684 0.00000 -0.04808 18 2PX -0.02058 0.08146 0.08346 0.00000 0.02580 19 2PY 0.00000 0.00000 0.00000 -0.11552 0.00000 20 2PZ -0.00613 0.01377 0.04627 0.00000 0.02439 21 5 H 1S -0.10891 0.27985 -0.24008 0.00000 -0.50401 22 6 H 1S 0.02793 -0.09323 0.10752 0.00000 -0.04647 23 7 H 1S 0.01320 -0.05471 -0.06143 0.00000 -0.00940 24 8 H 1S 0.02471 -0.08304 0.01019 0.00000 -0.12621 25 9 H 1S 0.02784 -0.11550 -0.11536 0.00000 0.04768 26 10 H 1S -0.01992 0.08076 0.09915 0.00000 0.01389 11 12 13 14 15 11 3 C 1S 2.07004 12 2S -0.21068 0.79751 13 2PX 0.00029 -0.01519 0.61239 14 2PY 0.00000 0.00000 0.00000 1.03855 15 2PZ -0.00037 0.01829 0.01051 0.00000 0.60842 16 4 C 1S -0.00264 0.00879 0.00742 0.00000 0.00049 17 2S 0.00879 -0.02930 -0.02692 0.00000 0.00090 18 2PX -0.00742 0.02692 0.02077 0.00000 0.00362 19 2PY 0.00000 0.00000 0.00000 0.03293 0.00000 20 2PZ 0.00049 0.00090 -0.00362 0.00000 -0.03430 21 5 H 1S 0.02961 -0.10657 -0.01319 0.00000 0.12756 22 6 H 1S -0.11039 0.28619 -0.54772 0.00000 -0.06392 23 7 H 1S 0.00260 -0.00660 0.00326 0.00000 -0.02670 24 8 H 1S -0.10984 0.28128 0.21848 0.00000 0.50745 25 9 H 1S -0.01657 0.06310 0.05013 0.00000 -0.05625 26 10 H 1S -0.00174 0.00671 0.00236 0.00000 0.01585 16 17 18 19 20 16 4 C 1S 2.07004 17 2S -0.21068 0.79751 18 2PX -0.00029 0.01519 0.61239 19 2PY 0.00000 0.00000 0.00000 1.03855 20 2PZ -0.00037 0.01829 -0.01051 0.00000 0.60842 21 5 H 1S -0.01657 0.06310 -0.05013 0.00000 -0.05625 22 6 H 1S -0.00174 0.00671 -0.00236 0.00000 0.01585 23 7 H 1S -0.10984 0.28128 -0.21848 0.00000 0.50745 24 8 H 1S 0.00260 -0.00660 -0.00326 0.00000 -0.02670 25 9 H 1S 0.02961 -0.10657 0.01319 0.00000 0.12756 26 10 H 1S -0.11039 0.28619 0.54772 0.00000 -0.06392 21 22 23 24 25 21 5 H 1S 0.60876 22 6 H 1S -0.08450 0.59754 23 7 H 1S 0.00633 -0.00606 0.59839 24 8 H 1S 0.12838 -0.15462 -0.00370 0.59839 25 9 H 1S -0.06227 -0.03653 0.12838 0.00633 0.60876 26 10 H 1S -0.03653 0.00815 -0.15462 -0.00606 -0.08450 26 26 10 H 1S 0.59754 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06977 2 2S -0.05272 0.80925 3 2PX 0.00000 0.00000 0.59725 4 2PY 0.00000 0.00000 0.00000 0.95777 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60969 6 2 C 1S 0.00000 -0.00171 -0.00515 0.00000 0.00000 7 2S -0.00171 0.03407 0.10571 0.00000 0.00000 8 2PX -0.00515 0.10571 0.15097 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.07830 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 11 3 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 12 2S 0.00002 -0.00180 -0.00435 0.00000 -0.00150 13 2PX 0.00005 -0.00531 -0.00651 0.00000 -0.00120 14 2PY 0.00000 0.00000 0.00000 -0.00225 0.00000 15 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 16 4 C 1S 0.00000 -0.00287 -0.00267 0.00000 -0.00556 17 2S -0.00290 0.03596 0.03657 0.00000 0.08321 18 2PX -0.00292 0.04292 -0.00563 0.00000 0.05997 19 2PY 0.00000 0.00000 0.00000 -0.03514 0.00000 20 2PZ -0.00524 0.07505 0.05654 0.00000 0.04034 21 5 H 1S 0.00014 -0.01062 -0.01232 0.00000 -0.00255 22 6 H 1S 0.00000 0.00041 0.00081 0.00000 0.00003 23 7 H 1S 0.00014 -0.00840 -0.00025 0.00000 -0.01611 24 8 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 25 9 H 1S -0.00688 0.13833 0.04803 0.00000 0.21401 26 10 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00291 6 7 8 9 10 6 2 C 1S 2.06977 7 2S -0.05272 0.80925 8 2PX 0.00000 0.00000 0.59725 9 2PY 0.00000 0.00000 0.00000 0.95777 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60969 11 3 C 1S 0.00000 -0.00287 -0.00267 0.00000 -0.00556 12 2S -0.00290 0.03596 0.03657 0.00000 0.08321 13 2PX -0.00292 0.04292 -0.00563 0.00000 0.05997 14 2PY 0.00000 0.00000 0.00000 -0.03514 0.00000 15 2PZ -0.00524 0.07505 0.05654 0.00000 0.04034 16 4 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 17 2S 0.00002 -0.00180 -0.00435 0.00000 -0.00150 18 2PX 0.00005 -0.00531 -0.00651 0.00000 -0.00120 19 2PY 0.00000 0.00000 0.00000 -0.00225 0.00000 20 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 21 5 H 1S -0.00688 0.13833 0.04803 0.00000 0.21401 22 6 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00291 23 7 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 24 8 H 1S 0.00014 -0.00840 -0.00025 0.00000 -0.01611 25 9 H 1S 0.00014 -0.01062 -0.01232 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 2.07004 12 2S -0.05233 0.79751 13 2PX 0.00000 0.00000 0.61239 14 2PY 0.00000 0.00000 0.00000 1.03855 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60842 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00038 -0.00060 0.00000 0.00000 18 2PX 0.00000 -0.00060 -0.00074 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 21 5 H 1S 0.00019 -0.01151 -0.00029 0.00000 -0.01731 22 6 H 1S -0.00702 0.14197 0.25677 0.00000 0.00251 23 7 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 24 8 H 1S -0.00700 0.13964 0.03763 0.00000 0.22225 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 2.07004 17 2S -0.05233 0.79751 18 2PX 0.00000 0.00000 0.61239 19 2PY 0.00000 0.00000 0.00000 1.03855 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60842 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 0.13964 0.03763 0.00000 0.22225 24 8 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 25 9 H 1S 0.00019 -0.01151 -0.00029 0.00000 -0.01731 26 10 H 1S -0.00702 0.14197 0.25677 0.00000 0.00251 21 22 23 24 25 21 5 H 1S 0.60876 22 6 H 1S -0.00476 0.59754 23 7 H 1S 0.00002 -0.00001 0.59839 24 8 H 1S 0.00199 -0.02402 -0.00027 0.59839 25 9 H 1S -0.00360 -0.00003 0.00199 0.00002 0.60876 26 10 H 1S -0.00003 0.00000 -0.02402 -0.00001 -0.00476 26 26 10 H 1S 0.59754 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.14679 3 2PX 0.94275 4 2PY 0.99868 5 2PZ 0.97593 6 2 C 1S 1.99279 7 2S 1.14679 8 2PX 0.94275 9 2PY 0.99868 10 2PZ 0.97593 11 3 C 1S 1.99286 12 2S 1.15975 13 2PX 0.98707 14 2PY 1.00132 15 2PZ 0.97976 16 4 C 1S 1.99286 17 2S 1.15975 18 2PX 0.98707 19 2PY 1.00132 20 2PZ 0.97976 21 5 H 1S 0.94271 22 6 H 1S 0.93921 23 7 H 1S 0.94039 24 8 H 1S 0.94039 25 9 H 1S 0.94271 26 10 H 1S 0.93921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938290 0.459864 -0.025401 0.367627 -0.025359 0.001257 2 C 0.459864 4.938290 0.367627 -0.025401 0.393494 -0.024995 3 C -0.025401 0.367627 5.022259 -0.002305 -0.028913 0.394219 4 C 0.367627 -0.025401 -0.002305 5.022259 0.001120 0.000009 5 H -0.025359 0.393494 -0.028913 0.001120 0.608761 -0.004760 6 H 0.001257 -0.024995 0.394219 0.000009 -0.004760 0.597541 7 H -0.024617 -0.003225 -0.000375 0.392518 0.000015 -0.000013 8 H -0.003225 -0.024617 0.392518 -0.000375 0.001986 -0.024021 9 H 0.393494 -0.025359 0.001120 -0.028913 -0.003602 -0.000029 10 H -0.024995 0.001257 0.000009 0.394219 -0.000029 0.000000 7 8 9 10 1 C -0.024617 -0.003225 0.393494 -0.024995 2 C -0.003225 -0.024617 -0.025359 0.001257 3 C -0.000375 0.392518 0.001120 0.000009 4 C 0.392518 -0.000375 -0.028913 0.394219 5 H 0.000015 0.001986 -0.003602 -0.000029 6 H -0.000013 -0.024021 -0.000029 0.000000 7 H 0.598390 -0.000271 0.001986 -0.024021 8 H -0.000271 0.598390 0.000015 -0.000013 9 H 0.001986 0.000015 0.608761 -0.004760 10 H -0.024021 -0.000013 -0.004760 0.597541 Mulliken atomic charges: 1 1 C -0.056934 2 C -0.056934 3 C -0.120758 4 C -0.120758 5 H 0.057286 6 H 0.060791 7 H 0.059614 8 H 0.059614 9 H 0.057286 10 H 0.060791 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000352 2 C 0.000352 3 C -0.000352 4 C -0.000352 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): = 306.8158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0106 Tot= 0.0106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5757 YY= -24.6364 ZZ= -23.0177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8342 YY= -1.2265 ZZ= 0.3922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9692 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2543 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3657 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5281 YYYY= -19.4306 ZZZZ= -92.7307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.2683 XXZZ= -62.7556 YYZZ= -20.8478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041200664354D+02 E-N=-1.130412208189D+03 KE= 3.053454986300D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62447 2 O 0.00000 15.65524 3 O 0.00000 15.63887 4 O 0.00000 15.63978 5 O 0.00000 1.40704 6 O 0.00000 1.46503 7 O 0.00000 1.25462 8 O 0.00000 1.21064 9 O 0.00000 0.88436 10 O 0.00000 1.14758 11 O 0.00000 1.06653 12 O 0.00000 1.18830 13 O 0.00000 1.20715 14 O 0.00000 1.17482 15 O 0.00000 1.36024 16 V 0.00000 1.70991 17 V 0.00000 2.00563 18 V 0.00000 2.39766 19 V 0.00000 1.98672 20 V 0.00000 2.47533 21 V 0.00000 2.81656 22 V 0.00000 2.53898 23 V 0.00000 2.46729 24 V 0.00000 3.26558 25 V 0.00000 2.87821 26 V 0.00000 3.39271 Total kinetic energy from orbitals= 1.518493370060D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 16:33:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-1-5-7\SP\CASSCF\STO-3G\C4H6\CALLAN\10-Dec-2008\0\\#p CAS( 4,4,nroot=2,stateaverage) STO-3G pop=full nosymm guess=read\\cis butad iene FC point, state averaged orbitals.\\0,1\C,0,0.746199,0.,-0.563715 \C,0,-0.746199,0.,-0.563715\C,0,-1.538182,0.,0.527965\C,0,1.538182,0., 0.527965\H,0,-1.208159,0.,-1.544152\H,0,-2.615186,0.,0.437926\H,0,1.14 2857,0.,1.53319\H,0,-1.142857,0.,1.53319\H,0,1.208159,0.,-1.544152\H,0 ,2.615186,0.,0.437926\\Version=AM64L-G03RevD.02\HF=-152.8246959\MP2=-1 52.8246959\RMSD=0.000e+00\Thermal=0.\Dipole=0.,0.,-0.004184\PG=C02V [S GV(C4H6)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 10 16:33:07 2008.