Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbut-orbssa.com Output=/home/callan/cisbut/cisbut-orbssa.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2193838.cx1/Gau-20069.inp -scrdir=/tmp/pbs.2193838.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 20070. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbut-orbssa.chk ---------------------------------------------------------------------- #p CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IOP(5/97=100,10/97=100) geom=checkpoint guess=read ---------------------------------------------------------------------- 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=6,97=100/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Dec 5 11:18:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) --------------------------------------------------- cis butadiene state averaged orbitals, ground state --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/callan/cisbut/cisbut-orbssa.chk Charge = 0 Multiplicity = 1 C,0,0.7473522625,0.,-0.5444770001 C,0,-0.7473522625,0.,-0.5444770001 C,0,-1.5239049926,0.,0.5151250518 C,0,1.5239049926,0.,0.5151250518 H,0,-1.1996982698,0.,-1.5299976019 H,0,-2.601488351,0.,0.4261889387 H,0,1.1368460394,0.,1.5243731515 H,0,-1.1368460394,0.,1.5243731515 H,0,1.1996982698,0.,-1.5299976019 H,0,2.601488351,0.,0.4261889387 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 11:18:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747352 0.000000 -0.544477 2 6 0 -0.747352 0.000000 -0.544477 3 6 0 -1.523905 0.000000 0.515125 4 6 0 1.523905 0.000000 0.515125 5 1 0 -1.199698 0.000000 -1.529998 6 1 0 -2.601488 0.000000 0.426189 7 1 0 1.136846 0.000000 1.524373 8 1 0 -1.136846 0.000000 1.524373 9 1 0 1.199698 0.000000 -1.529998 10 1 0 2.601488 0.000000 0.426189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.506265 1.313694 0.000000 4 C 1.313694 2.506265 3.047810 0.000000 5 H 2.182260 1.084374 2.070661 3.405957 0.000000 6 H 3.486678 2.092848 1.081247 4.126352 2.406591 7 H 2.105195 2.798275 2.845730 1.080924 3.845597 8 H 2.798275 2.105195 1.080924 2.845730 3.055017 9 H 1.084374 2.182260 3.405957 2.070661 2.399397 10 H 2.092848 3.486678 4.126352 1.081247 4.275007 6 7 8 9 10 6 H 0.000000 7 H 3.896300 0.000000 8 H 1.830624 2.273692 0.000000 9 H 4.275007 3.055017 3.845597 0.000000 10 H 5.202977 1.830624 3.896300 2.406591 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 21.7354533 5.7242572 4.5309773 Leave Link 202 at Fri Dec 5 11:18:31 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 105.2707641475 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Dec 5 11:18:31 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 1.738D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 11:18:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:18:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/cisbut/cisbut-orbssa.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Dec 5 11:18:31 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 11:18:32 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. Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.000000 # St.: 2 w.=0.000000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.383489 UV 0.000000 TOTAL -153.482050 ITN= 1 MaxIt= 64 E= -153.0985612407 DE=-1.53D+02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -152.9102085111 DE= 1.88D-01 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -152.8666260011 DE= 4.36D-02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -152.7729083872 DE= 9.37D-02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -152.7692693319 DE= 3.64D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -152.7587446149 DE= 1.05D-02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -152.7501286382 DE= 8.62D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -152.7404956917 DE= 9.63D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -152.7416316736 DE=-1.14D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -152.7412475221 DE= 3.84D-04 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -152.7412350561 DE= 1.25D-05 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -152.7412315572 DE= 3.50D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.4288122798 ( 3) 0.5716263 ( 4)-0.4489155 ( 5)-0.3419666 ( 9)-0.3366954 ( 12) 0.3312348 ( 11)-0.3045945 ( 16) 0.1711633 ( 10) 0.0597359 ( 1) 0.0519882 ( 18)-0.0508161 ( 17)-0.0274093 ( 20)-0.0041770 ( 13) 0.0000000 ( 2) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( 8) 0.0000000 ( ( 2) EIGENVALUE -152.7412306948 ( 1) 0.9422032 ( 10) 0.2130545 ( 3)-0.1852481 ( 9)-0.0998986 ( 16)-0.0865463 ( 11)-0.0829562 ( 4)-0.0512286 ( 20) 0.0493996 ( 12)-0.0422991 ( 5) 0.0287979 ( 18)-0.0225589 ( 17)-0.0005063 ( 2) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 19) 0.0000000 ( 15) 0.0000000 ( 14) 0.0000000 ( 8) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.190986D+01 2 -0.483975D-14 0.186369D+01 3 0.112322D+00 0.266520D-13 0.143789D+00 4 0.418018D-14 0.583068D-01 0.133338D-14 0.826535D-01 MCSCF converged. Leave Link 510 at Fri Dec 5 11:18:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.418621 0.354127 -0.033695 0.507265 -0.019779 0.001228 2 C 0.354127 5.418621 0.507265 -0.033695 0.343260 -0.020199 3 C -0.033695 0.507265 5.596478 -0.002431 -0.021214 0.341720 4 C 0.507265 -0.033695 -0.002431 5.596478 0.000911 -0.000025 5 H -0.019779 0.343260 -0.021214 0.000911 0.249558 -0.003876 6 H 0.001228 -0.020199 0.341720 -0.000025 -0.003876 0.242654 7 H -0.024848 -0.003553 0.000277 0.358731 0.000002 -0.000022 8 H -0.003553 -0.024848 0.358731 0.000277 0.001393 -0.007736 9 H 0.343260 -0.019779 0.000911 -0.021214 -0.002493 -0.000015 10 H -0.020199 0.001228 -0.000025 0.341720 -0.000015 0.000001 7 8 9 10 1 C -0.024848 -0.003553 0.343260 -0.020199 2 C -0.003553 -0.024848 -0.019779 0.001228 3 C 0.000277 0.358731 0.000911 -0.000025 4 C 0.358731 0.000277 -0.021214 0.341720 5 H 0.000002 0.001393 -0.002493 -0.000015 6 H -0.000022 -0.007736 -0.000015 0.000001 7 H 0.303760 0.000076 0.001393 -0.007736 8 H 0.000076 0.303760 0.000002 -0.000022 9 H 0.001393 0.000002 0.249558 -0.003876 10 H -0.007736 -0.000022 -0.003876 0.242654 Mulliken atomic charges: 1 1 C -0.522428 2 C -0.522428 3 C -0.748017 4 C -0.748017 5 H 0.452254 6 H 0.446270 7 H 0.371920 8 H 0.371920 9 H 0.452254 10 H 0.446270 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070174 2 C -0.070174 3 C 0.070174 4 C 0.070174 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): = 283.1787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3687 Tot= 0.3687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4535 YY= -24.9325 ZZ= -11.2606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4287 YY= -10.0503 ZZ= 3.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.3587 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5675 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6715 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.8610 YYYY= -19.8409 ZZZZ= -43.2230 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9084 XXZZ= -37.7483 YYZZ= -18.0189 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.052707641475D+02 E-N=-1.148426094833D+03 KE= 3.084692503842D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 11:18:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-4-3-4\SP\CASSCF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p CAS( 4,4,nroot=2,stateaverage) STO-3G nosymm IOP(5/97=100,10/97=100) geom=c heckpoint guess=read\\cis butadiene state averaged orbitals, ground st ate\\0,1\C,0,0.7473522625,0.,-0.5444770001\C,0,-0.7473522625,0.,-0.544 4770001\C,0,-1.5239049926,0.,0.5151250518\C,0,1.5239049926,0.,0.515125 0518\H,0,-1.1996982698,0.,-1.5299976019\H,0,-2.601488351,0.,0.42618893 87\H,0,1.1368460394,0.,1.5243731515\H,0,-1.1368460394,0.,1.5243731515\ H,0,1.1996982698,0.,-1.5299976019\H,0,2.601488351,0.,0.4261889387\\Ver sion=AM64L-G03RevD.02\HF=-152.7412307\MP2=-152.7412316\RMSD=0.000e+00\ Thermal=0.\Dipole=0.,0.,-0.1450774\PG=C02V [SGV(C4H6)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 11:18:34 2008.