Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/buta-cas.com Output=/home/callan/cisbut/buta-cas.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2204353.cx1/Gau-29636.inp -scrdir=/tmp/pbs.2204353.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 29637. 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-cas.chk ---------------------------------------------------------------------- #p opt=conical pop=full CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IO P(10/10=700005) IOP(5/97=100,10/97=100) geom=checkpoint guess=read ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,29=2,38=1/1,3; 2/9=110,15=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=31000200,28=2,38=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700005,28=2,31=1,97=100/3; 6/7=3,28=1/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=4,18=4/1,5; 5/5=2,17=31000200,23=1,28=2,38=5,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700005,28=2,31=1,97=100/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Dec 10 16:00:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- cis butadiene CASSCF optimisation with state averaged orbitals, ground state. ---------------------------------------------------------------------- Z-Matrix taken from the checkpoint file: /work/callan/buta/buta-cas.chk Charge = 0 Multiplicity = 1 C,0,0.77,0.,-0.62594 C,0,-0.77,0.,-0.62594 C,0,-1.4476,0.,0.547698 C,0,1.4476,0.,0.547698 H,0,-1.305,0.,-1.552587 H,0,-2.5176,0.,0.547698 H,0,0.9126,0.,1.474345 H,0,-0.9126,0.,1.474345 H,0,1.305,0.,-1.552587 H,0,2.5176,0.,0.547698 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 Wed Dec 10 16:00:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.3552 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(6,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D12 D(5,2,3,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:00:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770000 0.000000 -0.625940 2 6 0 -0.770000 0.000000 -0.625940 3 6 0 -1.447600 0.000000 0.547698 4 6 0 1.447600 0.000000 0.547698 5 1 0 -1.305000 0.000000 -1.552587 6 1 0 -2.517600 0.000000 0.547698 7 1 0 0.912600 0.000000 1.474345 8 1 0 -0.912600 0.000000 1.474345 9 1 0 1.305000 0.000000 -1.552587 10 1 0 2.517600 0.000000 0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.355200 2.509019 2.895200 0.000000 5 H 2.272510 1.070000 2.105120 3.462370 0.000000 6 H 3.490808 2.105120 1.070000 3.965200 2.425200 7 H 2.105120 2.691160 2.535590 1.070000 3.752342 8 H 2.691160 2.105120 1.070000 2.535590 3.052261 9 H 1.070000 2.272510 3.462370 2.105120 2.610000 10 H 2.105120 3.490808 3.965200 1.070000 4.361590 6 7 8 9 10 6 H 0.000000 7 H 3.553160 0.000000 8 H 1.853294 1.825200 0.000000 9 H 4.361590 3.052261 3.752342 0.000000 10 H 5.035200 1.853294 3.553160 2.425200 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 19.1204438 6.1325016 4.6432664 Leave Link 202 at Wed Dec 10 16:00:31 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 104.7915095486 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 16:00:31 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 1.876D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Dec 10 16:00:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:00:31 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-cas.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Dec 10 16:00:31 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 Wed Dec 10 16:00:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 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. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 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 -153.093446 ITN= 1 MaxIt= 64 E= -153.0934460100 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.0934456581 DE= 3.52D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.0934455876 DE= 7.05D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.0934455730 DE= 1.46D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.0934455698 DE= 3.15D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8154491032 ( 3) 0.5693695 ( 4)-0.4726751 ( 5)-0.4217422 ( 9)-0.2686415 ( 11)-0.2515098 ( 12) 0.2090763 ( 16) 0.1896842 ( 10) 0.1455064 ( 18)-0.1279277 ( 17)-0.1209338 ( 1)-0.0798395 ( 20)-0.0295764 ( 14) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -153.0934455691 ( 1) 0.9051653 ( 10) 0.2510237 ( 3)-0.1974616 ( 4)-0.1666115 ( 5)-0.1367182 ( 16)-0.0962851 ( 9)-0.0858494 ( 11)-0.0831331 ( 12)-0.0723816 ( 20) 0.0560151 ( 18)-0.0155781 ( 17)-0.0070082 ( 8) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 2) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.186409D+01 2 -0.608411D-14 0.181444D+01 3 0.456341D+00 0.246834D-13 0.195350D+00 4 0.555599D-13 -0.398864D+00 0.136903D-13 0.126118D+00 Density Matrix for State 1 1 2 3 4 1 0.144803D+01 2 -0.331101D-13 0.933265D+00 3 -0.456341D+00 -0.613425D-14 0.112837D+01 4 0.181561D-13 0.398864D+00 0.669452D-13 0.490332D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.165606D+01 2 -0.195971D-13 0.137385D+01 3 -0.112019D-07 0.927459D-14 0.661861D+00 4 0.368580D-13 -0.111407D-07 0.403178D-13 0.308225D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:00:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:00:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:00:34 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2779965 Derivative Coupling -0.0926288249 0.0000000000 -0.0318667621 0.0926288249 0.0000000000 -0.0318667621 -0.0208006682 0.0000000000 0.0318675639 0.0208006682 0.0000000000 0.0318675639 -0.0000985186 0.0000000000 -0.0001333335 0.0000912498 0.0000000000 0.0002947602 0.0001684416 0.0000000000 -0.0001622286 -0.0001684416 0.0000000000 -0.0001622286 0.0000985186 0.0000000000 -0.0001333335 -0.0000912498 0.0000000000 0.0002947602 Unscaled Gradient Difference -0.1932603395 0.0000000000 -0.2014780457 0.1932603395 0.0000000000 -0.2014780457 -0.1147368961 0.0000000000 0.2011422633 0.1147368961 0.0000000000 0.2011422633 0.0016855792 0.0000000000 0.0019934901 0.0029639706 0.0000000000 0.0007812956 0.0021043472 0.0000000000 -0.0024390032 -0.0021043472 0.0000000000 -0.0024390032 -0.0016855792 0.0000000000 0.0019934901 -0.0029639706 0.0000000000 0.0007812956 Gradient of iOther State 0.2272699170 0.0000000000 0.1774365989 -0.2272699170 0.0000000000 0.1774365989 0.1086073822 0.0000000000 -0.1744793634 -0.1086073822 0.0000000000 -0.1744793634 0.0002432876 0.0000000000 0.0111367124 0.0067134778 0.0000000000 -0.0068308184 -0.0092204164 0.0000000000 -0.0072631296 0.0092204164 0.0000000000 -0.0072631296 -0.0002432876 0.0000000000 0.0111367124 -0.0067134778 0.0000000000 -0.0068308184 Gradient of iVec State. 0.0340095776 0.0000000000 -0.0240414468 -0.0340095776 0.0000000000 -0.0240414468 -0.0061295139 0.0000000000 0.0266628999 0.0061295139 0.0000000000 0.0266628999 0.0019288669 0.0000000000 0.0131302025 0.0096774484 0.0000000000 -0.0060495228 -0.0071160693 0.0000000000 -0.0097021328 0.0071160693 0.0000000000 -0.0097021328 -0.0019288669 0.0000000000 0.0131302025 -0.0096774484 0.0000000000 -0.0060495228 The angle between DerCp and UGrDif has cos= 0.869 and it is: 0.518 rad or : 29.68 degrees. The length**2 of DerCp is:0.0221 and GrDif is:0.2632 But the length of DerCp is:0.1486 and GrDif is:0.5130 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1486) and UGrDif(L=0.5130) is 29.68 degs Angle of Force (L=0.0766) and UGrDif(L=0.5130) is 77.06 degs Angle of Force (L=0.0766) and DerCp (L=0.1486) is 104.33 degs (PComSp) The two vectors have the max val in the same place 1 1 Thus as max values are used: 1 4 Angle of UGrDif(L=0.5130) and DerCp (L=0.1486) is 29.68 degs Angle of UGrDif(L=0.5130) and Force (L=0.0300) is 90.00 degs Angle of Dercpl(L=0.1486) and Force (L=0.0300) is 90.00 degs Projected Gradient of iVec State. -0.0004032217 0.0000000000 0.0002017972 0.0004032217 0.0000000000 0.0002017972 0.0052109960 0.0000000000 0.0025101530 -0.0052109960 0.0000000000 0.0025101530 0.0013867820 0.0000000000 0.0124734658 0.0089699903 0.0000000000 -0.0059844688 -0.0075220307 0.0000000000 -0.0092009472 0.0075220307 0.0000000000 -0.0092009472 -0.0013867820 0.0000000000 0.0124734658 -0.0089699903 0.0000000000 -0.0059844688 Projected Ivec Gradient: RMS= 0.00547 MAX= 0.01247 Leave Link 1003 at Wed Dec 10 16:00:35 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 0.70119 0.70192 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0.00000 0.20887 0.34214 0.26246 21 5 H 1S 0.00000 0.00000 0.09971 0.66566 -0.29400 22 6 H 1S 0.00000 0.00000 -0.46354 0.16978 -0.64816 23 7 H 1S 0.00000 0.00000 -0.24012 -0.55597 -0.50012 24 8 H 1S 0.00000 0.00000 0.24012 -0.55597 -0.50012 25 9 H 1S 0.00000 0.00000 -0.09971 0.66566 -0.29400 26 10 H 1S 0.00000 0.00000 0.46354 0.16978 -0.64816 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 -0.13209 -0.01152 -0.03407 -0.10898 -0.01157 2 2S 0.84789 0.06388 0.22867 0.78114 0.13022 3 2PX 0.14104 0.31455 0.24037 0.44631 0.75162 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.32034 0.07360 -0.45574 0.48935 0.05562 6 2 C 1S 0.13209 0.01152 -0.03407 -0.10898 0.01157 7 2S -0.84789 -0.06388 0.22867 0.78114 -0.13022 8 2PX 0.14104 0.31455 -0.24037 -0.44631 0.75162 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.32034 -0.07360 -0.45574 0.48935 -0.05562 11 3 C 1S -0.01846 -0.14174 0.00854 0.08375 -0.01338 12 2S 0.09954 0.94368 -0.04374 -0.59571 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-0.54953 18 2PX 0.55834 19 2PY 0.00000 20 2PZ 0.43188 21 5 H 1S -0.39432 22 6 H 1S 0.20416 23 7 H 1S 0.12958 24 8 H 1S -0.12958 25 9 H 1S 0.39432 26 10 H 1S -0.20416 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06996 2 2S -0.21585 0.82555 3 2PX -0.00207 -0.02358 0.59876 4 2PY 0.00000 0.00000 0.00000 0.82781 5 2PZ 0.00110 -0.01957 -0.00392 0.00000 0.60589 6 2 C 1S 0.01908 -0.05422 0.09950 0.00000 0.00093 7 2S -0.05422 0.11080 -0.30074 0.00000 0.00143 8 2PX -0.09950 0.30074 -0.48051 0.00000 -0.00613 9 2PY 0.00000 0.00000 0.00000 0.09593 0.00000 10 2PZ 0.00093 0.00143 0.00613 0.00000 -0.00694 11 3 C 1S -0.00484 0.01735 -0.02075 0.00000 0.00916 12 2S 0.01519 -0.04814 0.07094 0.00000 -0.03769 13 2PX 0.02037 -0.08457 0.07941 0.00000 -0.01636 14 2PY 0.00000 0.00000 0.00000 -0.06410 0.00000 15 2PZ -0.00973 0.03295 -0.05789 0.00000 0.02301 16 4 C 1S 0.02628 -0.06576 -0.05462 0.00000 -0.10117 17 2S -0.06680 0.08790 0.13136 0.00000 0.25989 18 2PX 0.06074 -0.15454 -0.10273 0.00000 -0.20073 19 2PY 0.00000 0.00000 0.00000 0.65449 0.00000 20 2PZ 0.09818 -0.24532 -0.20766 0.00000 -0.34680 21 5 H 1S 0.02472 -0.10017 0.11707 0.00000 0.04741 22 6 H 1S -0.01985 0.08156 -0.09996 0.00000 0.00830 23 7 H 1S 0.02502 -0.08848 -0.00115 0.00000 -0.12559 24 8 H 1S 0.01409 -0.05617 0.06658 0.00000 -0.01151 25 9 H 1S -0.11288 0.28487 0.26626 0.00000 -0.47729 26 10 H 1S 0.02839 -0.09279 -0.10322 0.00000 -0.06025 6 7 8 9 10 6 2 C 1S 2.06996 7 2S -0.21585 0.82555 8 2PX 0.00207 0.02358 0.59876 9 2PY 0.00000 0.00000 0.00000 0.82781 10 2PZ 0.00110 -0.01957 0.00392 0.00000 0.60589 11 3 C 1S 0.02628 -0.06576 0.05462 0.00000 -0.10117 12 2S -0.06680 0.08790 -0.13136 0.00000 0.25989 13 2PX -0.06074 0.15454 -0.10273 0.00000 0.20073 14 2PY 0.00000 0.00000 0.00000 0.65449 0.00000 15 2PZ 0.09818 -0.24532 0.20766 0.00000 -0.34680 16 4 C 1S -0.00484 0.01735 0.02075 0.00000 0.00916 17 2S 0.01519 -0.04814 -0.07094 0.00000 -0.03769 18 2PX -0.02037 0.08457 0.07941 0.00000 0.01636 19 2PY 0.00000 0.00000 0.00000 -0.06410 0.00000 20 2PZ -0.00973 0.03295 0.05789 0.00000 0.02301 21 5 H 1S -0.11288 0.28487 -0.26626 0.00000 -0.47729 22 6 H 1S 0.02839 -0.09279 0.10322 0.00000 -0.06025 23 7 H 1S 0.01409 -0.05617 -0.06658 0.00000 -0.01151 24 8 H 1S 0.02502 -0.08848 0.00115 0.00000 -0.12559 25 9 H 1S 0.02472 -0.10017 -0.11707 0.00000 0.04741 26 10 H 1S -0.01985 0.08156 0.09996 0.00000 0.00830 11 12 13 14 15 11 3 C 1S 2.07026 12 2S -0.21087 0.79792 13 2PX 0.00008 -0.00959 0.61470 14 2PY 0.00000 0.00000 0.00000 0.85815 15 2PZ -0.00146 0.02061 0.00712 0.00000 0.61168 16 4 C 1S -0.00394 0.01308 0.01169 0.00000 0.00444 17 2S 0.01308 -0.04302 -0.04356 0.00000 -0.01627 18 2PX -0.01169 0.04356 0.03361 0.00000 0.01947 19 2PY 0.00000 0.00000 0.00000 -0.17648 0.00000 20 2PZ 0.00444 -0.01627 -0.01947 0.00000 -0.05526 21 5 H 1S 0.02926 -0.10300 -0.00236 0.00000 0.12848 22 6 H 1S -0.11169 0.28611 -0.54789 0.00000 0.00248 23 7 H 1S 0.00962 -0.03271 -0.01286 0.00000 -0.04208 24 8 H 1S -0.11264 0.28770 0.27199 0.00000 0.47685 25 9 H 1S -0.01404 0.05172 0.03964 0.00000 -0.06122 26 10 H 1S -0.00494 0.01878 0.01311 0.00000 0.02370 16 17 18 19 20 16 4 C 1S 2.07026 17 2S -0.21087 0.79792 18 2PX -0.00008 0.00959 0.61470 19 2PY 0.00000 0.00000 0.00000 0.85815 20 2PZ -0.00146 0.02061 -0.00712 0.00000 0.61168 21 5 H 1S -0.01404 0.05172 -0.03964 0.00000 -0.06122 22 6 H 1S -0.00494 0.01878 -0.01311 0.00000 0.02370 23 7 H 1S -0.11264 0.28770 -0.27199 0.00000 0.47685 24 8 H 1S 0.00962 -0.03271 0.01286 0.00000 -0.04208 25 9 H 1S 0.02926 -0.10300 0.00236 0.00000 0.12848 26 10 H 1S -0.11169 0.28611 0.54789 0.00000 0.00248 21 22 23 24 25 21 5 H 1S 0.59728 22 6 H 1S -0.07594 0.59295 23 7 H 1S 0.01094 0.00029 0.59519 24 8 H 1S 0.12191 -0.14670 -0.01233 0.59519 25 9 H 1S -0.04390 -0.03701 0.12191 0.01094 0.59728 26 10 H 1S -0.03701 0.00109 -0.14670 0.00029 -0.07594 26 26 10 H 1S 0.59295 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06996 2 2S -0.05361 0.82555 3 2PX 0.00000 0.00000 0.59876 4 2PY 0.00000 0.00000 0.00000 0.82781 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60589 6 2 C 1S 0.00000 -0.00144 -0.00444 0.00000 0.00000 7 2S -0.00144 0.03308 0.10118 0.00000 0.00000 8 2PX -0.00444 0.10118 0.15095 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.01577 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 11 3 C 1S 0.00000 0.00002 0.00006 0.00000 0.00001 12 2S 0.00002 -0.00242 -0.00473 0.00000 -0.00133 13 2PX 0.00006 -0.00564 -0.00610 0.00000 -0.00084 14 2PY 0.00000 0.00000 0.00000 -0.00132 0.00000 15 2PZ 0.00001 -0.00116 -0.00298 0.00000 -0.00015 16 4 C 1S 0.00000 -0.00274 -0.00189 0.00000 -0.00606 17 2S -0.00279 0.03406 0.02653 0.00000 0.09092 18 2PX -0.00210 0.03121 -0.00936 0.00000 0.04862 19 2PY 0.00000 0.00000 0.00000 0.15114 0.00000 20 2PZ -0.00588 0.08582 0.05030 0.00000 0.06542 21 5 H 1S 0.00010 -0.00785 -0.01110 0.00000 -0.00201 22 6 H 1S 0.00000 0.00043 0.00084 0.00000 0.00002 23 7 H 1S 0.00015 -0.00944 -0.00001 0.00000 -0.01703 24 8 H 1S 0.00002 -0.00191 -0.00205 0.00000 -0.00044 25 9 H 1S -0.00737 0.14309 0.06311 0.00000 0.19594 26 10 H 1S 0.00017 -0.00989 -0.01165 0.00000 -0.00457 6 7 8 9 10 6 2 C 1S 2.06996 7 2S -0.05361 0.82555 8 2PX 0.00000 0.00000 0.59876 9 2PY 0.00000 0.00000 0.00000 0.82781 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60589 11 3 C 1S 0.00000 -0.00274 -0.00189 0.00000 -0.00606 12 2S -0.00279 0.03406 0.02653 0.00000 0.09092 13 2PX -0.00210 0.03121 -0.00936 0.00000 0.04862 14 2PY 0.00000 0.00000 0.00000 0.15114 0.00000 15 2PZ -0.00588 0.08582 0.05030 0.00000 0.06542 16 4 C 1S 0.00000 0.00002 0.00006 0.00000 0.00001 17 2S 0.00002 -0.00242 -0.00473 0.00000 -0.00133 18 2PX 0.00006 -0.00564 -0.00610 0.00000 -0.00084 19 2PY 0.00000 0.00000 0.00000 -0.00132 0.00000 20 2PZ 0.00001 -0.00116 -0.00298 0.00000 -0.00015 21 5 H 1S -0.00737 0.14309 0.06311 0.00000 0.19594 22 6 H 1S 0.00017 -0.00989 -0.01165 0.00000 -0.00457 23 7 H 1S 0.00002 -0.00191 -0.00205 0.00000 -0.00044 24 8 H 1S 0.00015 -0.00944 -0.00001 0.00000 -0.01703 25 9 H 1S 0.00010 -0.00785 -0.01110 0.00000 -0.00201 26 10 H 1S 0.00000 0.00043 0.00084 0.00000 0.00002 11 12 13 14 15 11 3 C 1S 2.07026 12 2S -0.05237 0.79792 13 2PX 0.00000 0.00000 0.61470 14 2PY 0.00000 0.00000 0.00000 0.85815 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.61168 16 4 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 17 2S 0.00000 -0.00088 -0.00146 0.00000 0.00000 18 2PX 0.00001 -0.00146 -0.00173 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00137 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 21 5 H 1S 0.00018 -0.01098 -0.00002 0.00000 -0.01742 22 6 H 1S -0.00729 0.14372 0.25973 0.00000 0.00000 23 7 H 1S 0.00002 -0.00153 -0.00079 0.00000 -0.00101 24 8 H 1S -0.00735 0.14452 0.06447 0.00000 0.19576 25 9 H 1S 0.00000 0.00029 0.00030 0.00000 0.00035 26 10 H 1S 0.00000 0.00003 0.00004 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07026 17 2S -0.05237 0.79792 18 2PX 0.00000 0.00000 0.61470 19 2PY 0.00000 0.00000 0.00000 0.85815 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61168 21 5 H 1S 0.00000 0.00029 0.00030 0.00000 0.00035 22 6 H 1S 0.00000 0.00003 0.00004 0.00000 0.00000 23 7 H 1S -0.00735 0.14452 0.06447 0.00000 0.19576 24 8 H 1S 0.00002 -0.00153 -0.00079 0.00000 -0.00101 25 9 H 1S 0.00018 -0.01098 -0.00002 0.00000 -0.01742 26 10 H 1S -0.00729 0.14372 0.25973 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.59728 22 6 H 1S -0.00432 0.59295 23 7 H 1S 0.00004 0.00000 0.59519 24 8 H 1S 0.00199 -0.02214 -0.00194 0.59519 25 9 H 1S -0.00176 -0.00003 0.00199 0.00004 0.59728 26 10 H 1S -0.00003 0.00000 -0.02214 0.00000 -0.00432 26 26 10 H 1S 0.59295 Gross orbital populations: 1 1 1 C 1S 1.99286 2 2S 1.15834 3 2PX 0.93741 4 2PY 0.99340 5 2PZ 0.97326 6 2 C 1S 1.99286 7 2S 1.15834 8 2PX 0.93741 9 2PY 0.99340 10 2PZ 0.97326 11 3 C 1S 1.99285 12 2S 1.15951 13 2PX 0.99108 14 2PY 1.00660 15 2PZ 0.98031 16 4 C 1S 1.99285 17 2S 1.15951 18 2PX 0.99108 19 2PY 1.00660 20 2PZ 0.98031 21 5 H 1S 0.93982 22 6 H 1S 0.93804 23 7 H 1S 0.93651 24 8 H 1S 0.93651 25 9 H 1S 0.93982 26 10 H 1S 0.93804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820753 0.389246 -0.026501 0.553195 -0.020856 0.001295 2 C 0.389246 4.820753 0.553195 -0.026501 0.394782 -0.025933 3 C -0.026501 0.553195 4.847960 -0.007307 -0.028249 0.396157 4 C 0.553195 -0.026501 -0.007307 4.847960 0.000948 0.000064 5 H -0.020856 0.394782 -0.028249 0.000948 0.597276 -0.004321 6 H 0.001295 -0.025933 0.396157 0.000064 -0.004321 0.592948 7 H -0.026324 -0.004381 -0.003311 0.397399 0.000036 0.000002 8 H -0.004381 -0.026324 0.397399 -0.003311 0.001993 -0.022144 9 H 0.394782 -0.020856 0.000948 -0.028249 -0.001763 -0.000025 10 H -0.025933 0.001295 0.000064 0.396157 -0.000025 0.000000 7 8 9 10 1 C -0.026324 -0.004381 0.394782 -0.025933 2 C -0.004381 -0.026324 -0.020856 0.001295 3 C -0.003311 0.397399 0.000948 0.000064 4 C 0.397399 -0.003311 -0.028249 0.396157 5 H 0.000036 0.001993 -0.001763 -0.000025 6 H 0.000002 -0.022144 -0.000025 0.000000 7 H 0.595187 -0.001945 0.001993 -0.022144 8 H -0.001945 0.595187 0.000036 0.000002 9 H 0.001993 0.000036 0.597276 -0.004321 10 H -0.022144 0.000002 -0.004321 0.592948 Mulliken atomic charges: 1 1 C -0.055276 2 C -0.055276 3 C -0.130353 4 C -0.130353 5 H 0.060181 6 H 0.061958 7 H 0.063489 8 H 0.063489 9 H 0.060181 10 H 0.061958 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004906 2 C 0.004906 3 C -0.004906 4 C -0.004906 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.1683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0493 Tot= 0.0493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5917 YY= -25.0791 ZZ= -22.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7458 YY= -1.7416 ZZ= 0.9958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4167 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7949 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0582 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.5167 YYYY= -20.2024 ZZZZ= -98.3297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.4915 XXZZ= -58.8348 YYZZ= -21.4317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915095486D+02 E-N=-1.132059306775D+03 KE= 3.040336829735D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62550 2 O 0.00000 15.65708 3 O 0.00000 15.63764 4 O 0.00000 15.63961 5 O 0.00000 1.38079 6 O 0.00000 1.47116 7 O 0.00000 1.23192 8 O 0.00000 1.22844 9 O 0.00000 0.87911 10 O 0.00000 1.11591 11 O 0.00000 1.10311 12 O 0.00000 1.19538 13 O 0.00000 1.23282 14 O 0.00000 1.17794 15 O 0.00000 1.36305 16 V 0.00000 1.71175 17 V 0.00000 1.97866 18 V 0.00000 2.69579 19 V 0.00000 2.06282 20 V 0.00000 2.35732 21 V 0.00000 2.51144 22 V 0.00000 2.57045 23 V 0.00000 2.49992 24 V 0.00000 3.28897 25 V 0.00000 2.90484 26 V 0.00000 3.30371 Total kinetic energy from orbitals= 1.518789235125D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 16:00:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.30385725D-15 9.20631361D-18-1.93952150D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034009578 0.000000000 0.024041447 2 6 0.034009578 0.000000000 0.024041447 3 6 0.006129514 0.000000000 -0.026662900 4 6 -0.006129514 0.000000000 -0.026662900 5 1 -0.001928867 0.000000000 -0.013130203 6 1 -0.009677448 0.000000000 0.006049523 7 1 0.007116069 0.000000000 0.009702133 8 1 -0.007116069 0.000000000 0.009702133 9 1 0.001928867 0.000000000 -0.013130203 10 1 0.009677448 0.000000000 0.006049523 ------------------------------------------------------------------- Cartesian Forces: Max 0.034009578 RMS 0.013986341 Leave Link 716 at Wed Dec 10 16:00:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035072706 RMS 0.012693282 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 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 Angle between quadratic step and forces= 11.41 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.20202356 RMS(Int)= 0.01203469 Iteration 2 RMS(Cart)= 0.02026229 RMS(Int)= 0.00013286 Iteration 3 RMS(Cart)= 0.00027278 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02142 0.00000 -0.06819 -0.06819 2.84199 R2 2.56096 -0.00412 0.00000 -0.00693 -0.00693 2.55402 R3 2.02201 0.01234 0.00000 0.03009 0.03009 2.05209 R4 2.56096 -0.00412 0.00000 -0.00693 -0.00693 2.55402 R5 2.02201 0.01234 0.00000 0.03009 0.03009 2.05209 R6 2.02201 0.00968 0.00000 0.02360 0.02360 2.04561 R7 2.02201 0.00484 0.00000 0.01182 0.01182 2.03382 R8 2.02201 0.00484 0.00000 0.01182 0.01182 2.03382 R9 2.02201 0.00968 0.00000 0.02360 0.02360 2.04561 A1 2.09439 0.03507 0.00000 0.14476 0.14476 2.23916 A2 2.09440 -0.02248 0.00000 -0.10047 -0.10047 1.99393 A3 2.09440 -0.01259 0.00000 -0.04430 -0.04430 2.05010 A4 2.09439 0.03507 0.00000 0.14476 0.14476 2.23916 A5 2.09440 -0.02248 0.00000 -0.10047 -0.10047 1.99393 A6 2.09440 -0.01259 0.00000 -0.04430 -0.04430 2.05010 A7 2.09439 0.00073 0.00000 0.00415 0.00415 2.09855 A8 2.09440 0.01077 0.00000 0.06112 0.06112 2.15551 A9 2.09440 -0.01150 0.00000 -0.06527 -0.06527 2.02912 A10 2.09440 0.01077 0.00000 0.06112 0.06112 2.15551 A11 2.09439 0.00073 0.00000 0.00415 0.00415 2.09855 A12 2.09440 -0.01150 0.00000 -0.06527 -0.06527 2.02912 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.035073 0.000450 NO RMS Force 0.012693 0.000300 NO Maximum Displacement 0.643798 0.001800 NO RMS Displacement 0.215094 0.001200 NO Predicted change in Energy=-1.170704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:00:35 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 0.751957 0.000000 -0.534303 2 6 0 -0.751957 0.000000 -0.534303 3 6 0 -1.589503 0.000000 0.526431 4 6 0 1.589503 0.000000 0.526431 5 1 0 -1.197857 0.000000 -1.524453 6 1 0 -2.661310 0.000000 0.374721 7 1 0 1.253283 0.000000 1.548818 8 1 0 -1.253283 0.000000 1.548818 9 1 0 1.197857 0.000000 -1.524453 10 1 0 2.661310 0.000000 0.374721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503915 0.000000 3 C 2.570523 1.351532 0.000000 4 C 1.351532 2.570523 3.179006 0.000000 5 H 2.186818 1.085921 2.087944 3.460564 0.000000 6 H 3.532239 2.114699 1.082490 4.253519 2.397614 7 H 2.142596 2.891432 3.021044 1.076252 3.931041 8 H 2.891432 2.142596 1.076252 3.021044 3.073770 9 H 1.085921 2.186818 3.460564 2.087944 2.395714 10 H 2.114699 3.532239 4.253519 1.082490 4.301166 6 7 8 9 10 6 H 0.000000 7 H 4.086874 0.000000 8 H 1.833314 2.506566 0.000000 9 H 4.301166 3.073770 3.931041 0.000000 10 H 5.322619 1.833314 4.086874 2.397614 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): 21.6918318 5.3455956 4.2887128 Leave Link 202 at Wed Dec 10 16:00:36 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 103.2911458666 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 16:00:36 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 1.905D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Dec 10 16:00:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:00:36 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. 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= -153.329213252952 Leave Link 401 at Wed Dec 10 16:00:36 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 Wed Dec 10 16:00:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 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. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 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 -0.013005 UV 0.000000 TOTAL -153.095745 ITN= 1 MaxIt= 64 E= -153.0827396313 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.0967886006 DE=-1.40D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1001677702 DE=-3.38D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1005634366 DE=-3.96D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1005913838 DE=-2.79D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1005936430 DE=-2.26D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1005938853 DE=-2.42D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1005939265 DE=-4.12D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.1005939367 DE=-1.03D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -153.1005939397 DE=-3.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8243926998 ( 3) 0.5656118 ( 4)-0.4990999 ( 5)-0.4209838 ( 9)-0.2632804 ( 11)-0.2367583 ( 12) 0.1924697 ( 16) 0.1773315 ( 10) 0.1556096 ( 18)-0.1249799 ( 17)-0.1154909 ( 1)-0.0768991 ( 20)-0.0284099 ( 15) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 14) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( 19) 0.0000000 ( ( 2) EIGENVALUE -153.1005939407 ( 1) 0.9071457 ( 10) 0.2453085 ( 3)-0.2044239 ( 4)-0.1708970 ( 5)-0.1237233 ( 16)-0.0951070 ( 9)-0.0818556 ( 11)-0.0780311 ( 12)-0.0745645 ( 20) 0.0540657 ( 18)-0.0164964 ( 17)-0.0042983 ( 19) 0.0000000 ( 2) 0.0000000 ( 15) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.186741D+01 2 0.647879D-14 0.181679D+01 3 0.463281D+00 -0.442731D-13 0.198076D+00 4 0.129164D-13 -0.372245D+00 0.829726D-14 0.117721D+00 Density Matrix for State 1 1 2 3 4 1 0.144420D+01 2 -0.187071D-14 0.963379D+00 3 -0.463281D+00 -0.678918D-13 0.113274D+01 4 0.822977D-13 0.372245D+00 0.437196D-13 0.459681D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.165581D+01 2 0.230404D-14 0.139009D+01 3 -0.180898D-07 -0.560824D-13 0.665406D+00 4 0.476070D-13 -0.288572D-07 0.260084D-13 0.288701D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:00:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:00:39 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:00:39 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2762012 Derivative Coupling -0.1081102974 0.0000000000 -0.0326607870 0.1081102974 0.0000000000 -0.0326607870 -0.0268927314 0.0000000000 0.0323958176 0.0268927314 0.0000000000 0.0323958176 0.0000777272 0.0000000000 0.0000170151 -0.0000743637 0.0000000000 0.0003613482 0.0001596809 0.0000000000 -0.0001133939 -0.0001596809 0.0000000000 -0.0001133939 -0.0000777272 0.0000000000 0.0000170151 0.0000743637 0.0000000000 0.0003613482 Unscaled Gradient Difference -0.2192724956 0.0000000000 -0.1795562030 0.2192724956 0.0000000000 -0.1795562030 -0.1417935054 0.0000000000 0.1797101689 0.1417935054 0.0000000000 0.1797101689 0.0015500445 0.0000000000 0.0017631722 0.0028101002 0.0000000000 0.0010964926 0.0013542111 0.0000000000 -0.0030136307 -0.0013542111 0.0000000000 -0.0030136307 -0.0015500445 0.0000000000 0.0017631722 -0.0028101002 0.0000000000 0.0010964926 Gradient of iOther State 0.2233730096 0.0000000000 0.1796373256 -0.2233730096 0.0000000000 0.1796373256 0.1396667731 0.0000000000 -0.1741436788 -0.1396667731 0.0000000000 -0.1741436788 -0.0031681968 0.0000000000 -0.0027289394 -0.0042345121 0.0000000000 -0.0020570605 0.0013526499 0.0000000000 -0.0007076468 -0.0013526499 0.0000000000 -0.0007076468 0.0031681968 0.0000000000 -0.0027289394 0.0042345121 0.0000000000 -0.0020570605 Gradient of iVec State. 0.0041005140 0.0000000000 0.0000811225 -0.0041005140 0.0000000000 0.0000811225 -0.0021267323 0.0000000000 0.0055664901 0.0021267323 0.0000000000 0.0055664901 -0.0016181523 0.0000000000 -0.0009657672 -0.0014244120 0.0000000000 -0.0009605679 0.0027068610 0.0000000000 -0.0037212775 -0.0027068610 0.0000000000 -0.0037212775 0.0016181523 0.0000000000 -0.0009657672 0.0014244120 0.0000000000 -0.0009605679 The angle between DerCp and UGrDif has cos= 0.893 and it is: 0.467 rad or : 26.78 degrees. The length**2 of DerCp is:0.0291 and GrDif is:0.2655 But the length of DerCp is:0.1705 and GrDif is:0.5153 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1705) and UGrDif(L=0.5153) is 26.78 degs Angle of Force (L=0.0126) and UGrDif(L=0.5153) is 83.06 degs Angle of Force (L=0.0126) and DerCp (L=0.1705) is 101.12 degs (PComSp) The two vectors have the max val in the same place 1 1 Thus as max values are used: 1 4 Angle of UGrDif(L=0.5153) and DerCp (L=0.1705) is 26.78 degs Angle of UGrDif(L=0.5153) and Force (L=0.0093) is 90.00 degs Angle of Dercpl(L=0.1705) and Force (L=0.0093) is 90.00 degs Projected Gradient of iVec State. -0.0000170012 0.0000000000 0.0028543030 0.0000170012 0.0000000000 0.0028543030 -0.0000578686 0.0000000000 0.0027587073 0.0000578686 0.0000000000 0.0027587073 -0.0016645546 0.0000000000 -0.0010264029 -0.0015322136 0.0000000000 -0.0009596955 0.0026764155 0.0000000000 -0.0036269119 -0.0026764155 0.0000000000 -0.0036269119 0.0016645546 0.0000000000 -0.0010264029 0.0015322136 0.0000000000 -0.0009596955 Projected Ivec Gradient: RMS= 0.00170 MAX= 0.00363 Leave Link 1003 at Wed Dec 10 16:00:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004100514 0.000000000 -0.000081123 2 6 0.004100514 0.000000000 -0.000081123 3 6 0.002126732 0.000000000 -0.005566490 4 6 -0.002126732 0.000000000 -0.005566490 5 1 0.001618152 0.000000000 0.000965767 6 1 0.001424412 0.000000000 0.000960568 7 1 -0.002706861 0.000000000 0.003721278 8 1 0.002706861 0.000000000 0.003721278 9 1 -0.001618152 0.000000000 0.000965767 10 1 -0.001424412 0.000000000 0.000960568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005566490 RMS 0.002309507 Leave Link 716 at Wed Dec 10 16:00:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011976672 RMS 0.004030402 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00237 0.01492 0.01492 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15526 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16238 0.22000 0.25422 Eigenvalues --- 0.31044 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39033 0.53930 0.539671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 13.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05241830 RMS(Int)= 0.00057470 Iteration 2 RMS(Cart)= 0.00080531 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84199 -0.01198 0.00000 -0.04042 -0.04042 2.80157 R2 2.55402 -0.00457 0.00000 -0.00772 -0.00772 2.54631 R3 2.05209 -0.00155 0.00000 -0.00160 -0.00160 2.05049 R4 2.55402 -0.00457 0.00000 -0.00772 -0.00772 2.54631 R5 2.05209 -0.00155 0.00000 -0.00160 -0.00160 2.05049 R6 2.04561 -0.00154 0.00000 -0.00203 -0.00203 2.04359 R7 2.03382 0.00438 0.00000 0.01085 0.01085 2.04467 R8 2.03382 0.00438 0.00000 0.01085 0.01085 2.04467 R9 2.04561 -0.00154 0.00000 -0.00203 -0.00203 2.04359 A1 2.23916 -0.00963 0.00000 -0.02811 -0.02811 2.21105 A2 1.99393 0.00371 0.00000 0.00630 0.00630 2.00023 A3 2.05010 0.00592 0.00000 0.02181 0.02181 2.07190 A4 2.23916 -0.00963 0.00000 -0.02811 -0.02811 2.21105 A5 1.99393 0.00371 0.00000 0.00630 0.00630 2.00023 A6 2.05010 0.00592 0.00000 0.02181 0.02181 2.07190 A7 2.09855 0.00198 0.00000 0.01088 0.01088 2.10942 A8 2.15551 -0.00242 0.00000 -0.00901 -0.00901 2.14650 A9 2.02912 0.00044 0.00000 -0.00186 -0.00186 2.02726 A10 2.15551 -0.00242 0.00000 -0.00901 -0.00901 2.14650 A11 2.09855 0.00198 0.00000 0.01088 0.01088 2.10942 A12 2.02912 0.00044 0.00000 -0.00186 -0.00186 2.02726 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.156815 0.001800 NO RMS Displacement 0.052876 0.001200 NO Predicted change in Energy=-7.960432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:00:40 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 0.741263 0.000000 -0.553770 2 6 0 -0.741263 0.000000 -0.553770 3 6 0 -1.546226 0.000000 0.526809 4 6 0 1.546226 0.000000 0.526809 5 1 0 -1.193041 0.000000 -1.540319 6 1 0 -2.622065 0.000000 0.417096 7 1 0 1.170300 0.000000 1.541398 8 1 0 -1.170300 0.000000 1.541398 9 1 0 1.193041 0.000000 -1.540319 10 1 0 2.622065 0.000000 0.417096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482527 0.000000 3 C 2.529874 1.347448 0.000000 4 C 1.347448 2.529874 3.092453 0.000000 5 H 2.171362 1.085072 2.097083 3.431706 0.000000 6 H 3.500652 2.116601 1.081419 4.169735 2.423548 7 H 2.138645 2.836160 2.899812 1.081994 3.883602 8 H 2.836160 2.138645 1.081994 2.899812 3.081801 9 H 1.085072 2.171362 3.431706 2.097083 2.386082 10 H 2.116601 3.500652 4.169735 1.081419 4.287950 6 7 8 9 10 6 H 0.000000 7 H 3.955514 0.000000 8 H 1.836213 2.340600 0.000000 9 H 4.287950 3.081801 3.883602 0.000000 10 H 5.244131 1.836213 3.955514 2.423548 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): 21.1086586 5.6119207 4.4332915 Leave Link 202 at Wed Dec 10 16:00:41 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 104.1702681579 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 16:00:41 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 1.872D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Dec 10 16:00:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:00:41 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. 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= -153.330537842213 Leave Link 401 at Wed Dec 10 16:00:41 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 16:00:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 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. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 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 -0.000523 UV 0.000000 TOTAL -153.101139 ITN= 1 MaxIt= 64 E= -153.1006157309 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1012869939 DE=-6.71D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1013403346 DE=-5.33D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1013442254 DE=-3.89D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1013444414 DE=-2.16D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1013444217 DE= 1.96D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1013444061 DE= 1.57D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1013443996 DE= 6.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8249382460 ( 3) 0.5689705 ( 4)-0.5019033 ( 5)-0.4249584 ( 9)-0.2592158 ( 11)-0.2339195 ( 12) 0.1864831 ( 16) 0.1705252 ( 10) 0.1571212 ( 18)-0.1222968 ( 17)-0.1127207 ( 1)-0.0699676 ( 20)-0.0276614 ( 2) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 7) 0.0000000 ( ( 2) EIGENVALUE -153.1013443973 ( 1) 0.9092260 ( 10) 0.2416944 ( 3)-0.2078449 ( 4)-0.1654196 ( 5)-0.1205386 ( 16)-0.0938134 ( 9)-0.0802242 ( 11)-0.0765518 ( 12)-0.0749580 ( 20) 0.0530887 ( 18)-0.0157421 ( 17)-0.0041439 ( 7) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 6) 0.0000000 ( 14) 0.0000000 ( 19) 0.0000000 ( 2) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187221D+01 2 -0.162089D-14 0.181717D+01 3 0.450071D+00 0.479017D-14 0.196588D+00 4 -0.358031D-13 -0.362848D+00 0.985006D-14 0.114036D+00 Density Matrix for State 1 1 2 3 4 1 0.145419D+01 2 0.476655D-14 0.958907D+00 3 -0.450071D+00 0.947255D-13 0.113511D+01 4 -0.262012D-12 0.362849D+00 -0.451599D-14 0.451796D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166320D+01 2 0.157283D-14 0.138804D+01 3 0.392010D-07 0.497578D-13 0.665849D+00 4 -0.148908D-12 0.633593D-07 0.266703D-14 0.282916D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:00:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:00:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:00:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2764062 Derivative Coupling -0.1134618907 0.0000000000 -0.0355705243 0.1134618907 0.0000000000 -0.0355705243 -0.0279366201 0.0000000000 0.0353475780 0.0279366201 0.0000000000 0.0353475780 0.0000959491 0.0000000000 0.0000010659 -0.0000145102 0.0000000000 0.0003713617 0.0001758013 0.0000000000 -0.0001494813 -0.0001758013 0.0000000000 -0.0001494813 -0.0000959491 0.0000000000 0.0000010659 0.0000145102 0.0000000000 0.0003713617 Unscaled Gradient Difference -0.2150495677 0.0000000000 -0.1834229600 0.2150495677 0.0000000000 -0.1834229600 -0.1363783683 0.0000000000 0.1835593678 0.1363783683 0.0000000000 0.1835593678 0.0015744183 0.0000000000 0.0018017111 0.0029239371 0.0000000000 0.0009677446 0.0014480671 0.0000000000 -0.0029058635 -0.0014480671 0.0000000000 -0.0029058635 -0.0015744183 0.0000000000 0.0018017111 -0.0029239371 0.0000000000 0.0009677446 Gradient of iOther State 0.2090488915 0.0000000000 0.1863910891 -0.2090488915 0.0000000000 0.1863910891 0.1380530783 0.0000000000 -0.1862311598 -0.1380530783 0.0000000000 -0.1862311598 -0.0011067997 0.0000000000 -0.0032956416 -0.0034113379 0.0000000000 -0.0013807032 -0.0012265804 0.0000000000 0.0045164154 0.0012265804 0.0000000000 0.0045164154 0.0011067997 0.0000000000 -0.0032956416 0.0034113379 0.0000000000 -0.0013807032 Gradient of iVec State. -0.0060006761 0.0000000000 0.0029681291 0.0060006761 0.0000000000 0.0029681291 0.0016747099 0.0000000000 -0.0026717920 -0.0016747099 0.0000000000 -0.0026717920 0.0004676186 0.0000000000 -0.0014939305 -0.0004874009 0.0000000000 -0.0004129586 0.0002214867 0.0000000000 0.0016105519 -0.0002214867 0.0000000000 0.0016105519 -0.0004676186 0.0000000000 -0.0014939305 0.0004874009 0.0000000000 -0.0004129586 The angle between DerCp and UGrDif has cos= 0.892 and it is: 0.470 rad or : 26.92 degrees. The length**2 of DerCp is:0.0323 and GrDif is:0.2644 But the length of DerCp is:0.1798 and GrDif is:0.5142 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1798) and UGrDif(L=0.5142) is 26.92 degs Angle of Force (L=0.0110) and UGrDif(L=0.5142) is 89.61 degs Angle of Force (L=0.0110) and DerCp (L=0.1798) is 63.93 degs (PComSp) The two vectors have the max val in the same place 1 1 Thus as max values are used: 1 4 Angle of UGrDif(L=0.5142) and DerCp (L=0.1798) is 26.92 degs Angle of UGrDif(L=0.5142) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1798) and Force (L= NaN ) is NaN degs Projected Gradient of iVec State. NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Projected Ivec Gradient: RMS= NaN MAX= NaN Leave Link 1003 at Wed Dec 10 16:00:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006000676 0.000000000 -0.002968129 2 6 -0.006000676 0.000000000 -0.002968129 3 6 -0.001674710 0.000000000 0.002671792 4 6 0.001674710 0.000000000 0.002671792 5 1 -0.000467619 0.000000000 0.001493931 6 1 0.000487401 0.000000000 0.000412959 7 1 -0.000221487 0.000000000 -0.001610552 8 1 0.000221487 0.000000000 -0.001610552 9 1 0.000467619 0.000000000 0.001493931 10 1 -0.000487401 0.000000000 0.000412959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000676 RMS 0.002004371 Leave Link 716 at Wed Dec 10 16:00:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007434117 RMS 0.001712396 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00237 0.01503 0.01503 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15141 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16384 0.22000 0.23031 Eigenvalues --- 0.35322 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37394 0.43196 0.53930 0.583731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 24.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01882665 RMS(Int)= 0.00013741 Iteration 2 RMS(Cart)= 0.00016090 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 2.80157 0.00743 0.00000 0.01740 0.01740 2.81897 R2 2.54631 0.00176 0.00000 0.00191 0.00191 2.54822 R3 2.05049 -0.00116 0.00000 -0.00273 -0.00273 2.04776 R4 2.54631 0.00176 0.00000 0.00191 0.00191 2.54822 R5 2.05049 -0.00116 0.00000 -0.00273 -0.00273 2.04776 R6 2.04359 -0.00053 0.00000 -0.00136 -0.00136 2.04222 R7 2.04467 -0.00143 0.00000 -0.00208 -0.00208 2.04259 R8 2.04467 -0.00143 0.00000 -0.00208 -0.00208 2.04259 R9 2.04359 -0.00053 0.00000 -0.00136 -0.00136 2.04222 A1 2.21105 -0.00243 0.00000 -0.01189 -0.01189 2.19916 A2 2.00023 0.00229 0.00000 0.01069 0.01069 2.01092 A3 2.07190 0.00014 0.00000 0.00120 0.00120 2.07311 A4 2.21105 -0.00243 0.00000 -0.01189 -0.01189 2.19916 A5 2.00023 0.00229 0.00000 0.01069 0.01069 2.01092 A6 2.07190 0.00014 0.00000 0.00120 0.00120 2.07311 A7 2.10942 0.00102 0.00000 0.00630 0.00630 2.11572 A8 2.14650 -0.00129 0.00000 -0.00753 -0.00753 2.13897 A9 2.02726 0.00028 0.00000 0.00124 0.00124 2.02850 A10 2.14650 -0.00129 0.00000 -0.00753 -0.00753 2.13897 A11 2.10942 0.00102 0.00000 0.00630 0.00630 2.11572 A12 2.02726 0.00028 0.00000 0.00124 0.00124 2.02850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007434 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.050909 0.001800 NO RMS Displacement 0.018841 0.001200 NO Predicted change in Energy=-1.449916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:00:46 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 0.745867 0.000000 -0.563422 2 6 0 -0.745867 0.000000 -0.563422 3 6 0 -1.538519 0.000000 0.527471 4 6 0 1.538519 0.000000 0.527471 5 1 0 -1.207549 0.000000 -1.543779 6 1 0 -2.615456 0.000000 0.437403 7 1 0 1.143360 0.000000 1.533541 8 1 0 -1.143360 0.000000 1.533541 9 1 0 1.207549 0.000000 -1.543779 10 1 0 2.615456 0.000000 0.437403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491734 0.000000 3 C 2.531495 1.348461 0.000000 4 C 1.348461 2.531495 3.077038 0.000000 5 H 2.185620 1.083628 2.097527 3.439617 0.000000 6 H 3.507156 2.120616 1.080697 4.154952 2.430491 7 H 2.134304 2.822487 2.864377 1.080892 3.872554 8 H 2.822487 2.134304 1.080892 2.864377 3.077990 9 H 1.083628 2.185620 3.439617 2.097527 2.415097 10 H 2.120616 3.507156 4.154952 1.080697 4.305862 6 7 8 9 10 6 H 0.000000 7 H 3.915383 0.000000 8 H 1.835371 2.286721 0.000000 9 H 4.305862 3.077990 3.872554 0.000000 10 H 5.230912 1.835371 3.915383 2.430491 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): 20.8611581 5.6452379 4.4429352 Leave Link 202 at Wed Dec 10 16:00:46 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 104.1298723790 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 16:00:46 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 1.877D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Dec 10 16:00:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:00:46 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. 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= -153.329495410994 Leave Link 401 at Wed Dec 10 16:00:46 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 16:00:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 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. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 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 -0.000117 UV 0.000000 TOTAL -153.101464 ITN= 1 MaxIt= 64 E= -153.1013472284 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1014858460 DE=-1.39D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1014954347 DE=-9.59D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1014960231 DE=-5.88D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1014960393 DE=-1.62D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1014960318 DE= 7.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8245815955 ( 3) 0.5684837 ( 4)-0.4983658 ( 5)-0.4245746 ( 9)-0.2605438 ( 11)-0.2361124 ( 12) 0.1895088 ( 16) 0.1735646 ( 10) 0.1557782 ( 18)-0.1232780 ( 17)-0.1140548 ( 1)-0.0725723 ( 20)-0.0280058 ( 14) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 2) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -153.1014960282 ( 1) 0.9085478 ( 10) 0.2431662 ( 3)-0.2059096 ( 4)-0.1664756 ( 5)-0.1231114 ( 16)-0.0942095 ( 9)-0.0810223 ( 11)-0.0774888 ( 12)-0.0746201 ( 20) 0.0534724 ( 18)-0.0158012 ( 17)-0.0044915 ( 19) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 2) 0.0000000 ( 15) 0.0000000 ( 14) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187070D+01 2 -0.127768D-13 0.181710D+01 3 0.453199D+00 0.879136D-14 0.196347D+00 4 -0.264772D-13 -0.369090D+00 -0.181649D-14 0.115852D+00 Density Matrix for State 1 1 2 3 4 1 0.145265D+01 2 -0.107608D-13 0.956738D+00 3 -0.453199D+00 -0.228813D-13 0.113345D+01 4 0.175286D-12 0.369090D+00 0.399132D-13 0.457164D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166168D+01 2 -0.117688D-13 0.138692D+01 3 0.965743D-07 -0.704498D-14 0.664897D+00 4 0.744043D-13 0.157518D-06 0.190483D-13 0.286508D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:00:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:00:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:00:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2769144 Derivative Coupling -0.1102272189 0.0000000000 -0.0348582321 0.1102272189 0.0000000000 -0.0348582321 -0.0268454427 0.0000000000 0.0346649037 0.0268454427 0.0000000000 0.0346649037 0.0000665136 0.0000000000 -0.0000166813 0.0000015383 0.0000000000 0.0003569836 0.0001718186 0.0000000000 -0.0001469739 -0.0001718186 0.0000000000 -0.0001469739 -0.0000665136 0.0000000000 -0.0000166813 -0.0000015383 0.0000000000 0.0003569836 Unscaled Gradient Difference -0.2132010584 0.0000000000 -0.1856180347 0.2132010584 0.0000000000 -0.1856180347 -0.1345151340 0.0000000000 0.1857432727 0.1345151340 0.0000000000 0.1857432727 0.0015786510 0.0000000000 0.0018176515 0.0029627024 0.0000000000 0.0009094741 0.0015219825 0.0000000000 -0.0028523637 -0.0015219825 0.0000000000 -0.0028523637 -0.0015786510 0.0000000000 0.0018176515 -0.0029627024 0.0000000000 0.0009094741 Gradient of iOther State 0.2128028752 0.0000000000 0.1858057938 -0.2128028752 0.0000000000 0.1858057938 0.1343361340 0.0000000000 -0.1866232887 -0.1343361340 0.0000000000 -0.1866232887 -0.0015303407 0.0000000000 -0.0016965600 -0.0029147152 0.0000000000 -0.0008344865 -0.0017167865 0.0000000000 0.0033485414 0.0017167865 0.0000000000 0.0033485414 0.0015303407 0.0000000000 -0.0016965600 0.0029147152 0.0000000000 -0.0008344865 Gradient of iVec State. -0.0003981832 0.0000000000 0.0001877591 0.0003981832 0.0000000000 0.0001877591 -0.0001790000 0.0000000000 -0.0008800161 0.0001790000 0.0000000000 -0.0008800161 0.0000483103 0.0000000000 0.0001210916 0.0000479872 0.0000000000 0.0000749877 -0.0001948040 0.0000000000 0.0004961777 0.0001948040 0.0000000000 0.0004961777 -0.0000483103 0.0000000000 0.0001210916 -0.0000479872 0.0000000000 0.0000749877 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.475 rad or : 27.23 degrees. The length**2 of DerCp is:0.0306 and GrDif is:0.2651 But the length of DerCp is:0.1749 and GrDif is:0.5148 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1749) and UGrDif(L=0.5148) is 27.23 degs Angle of Force (L=0.0016) and UGrDif(L=0.5148) is 102.55 degs Angle of Force (L=0.0016) and DerCp (L=0.1749) is 85.31 degs (PComSp) The two vectors have the max val in the same place 1 1 Thus as max values are used: 1 4 Angle of UGrDif(L=0.5148) and DerCp (L=0.1749) is 27.23 degs Angle of UGrDif(L=0.5148) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1749) and Force (L= NaN ) is NaN degs Projected Gradient of iVec State. NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Projected Ivec Gradient: RMS= NaN MAX= NaN Leave Link 1003 at Wed Dec 10 16:00:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398183 0.000000000 -0.000187759 2 6 -0.000398183 0.000000000 -0.000187759 3 6 0.000179000 0.000000000 0.000880016 4 6 -0.000179000 0.000000000 0.000880016 5 1 -0.000048310 0.000000000 -0.000121092 6 1 -0.000047987 0.000000000 -0.000074988 7 1 0.000194804 0.000000000 -0.000496178 8 1 -0.000194804 0.000000000 -0.000496178 9 1 0.000048310 0.000000000 -0.000121092 10 1 0.000047987 0.000000000 -0.000074988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880016 RMS 0.000295447 Leave Link 716 at Wed Dec 10 16:00:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000533049 RMS 0.000182922 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- 0.00237 0.01498 0.01498 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16636 0.22000 0.22042 Eigenvalues --- 0.35666 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.38053 0.41853 0.53930 0.571811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 23.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062202 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81897 0.00051 0.00000 0.00125 0.00125 2.82022 R2 2.54822 0.00029 0.00000 0.00046 0.00046 2.54868 R3 2.04776 0.00013 0.00000 0.00036 0.00036 2.04812 R4 2.54822 0.00029 0.00000 0.00046 0.00046 2.54868 R5 2.04776 0.00013 0.00000 0.00036 0.00036 2.04812 R6 2.04222 0.00005 0.00000 0.00012 0.00012 2.04234 R7 2.04259 -0.00053 0.00000 -0.00137 -0.00137 2.04122 R8 2.04259 -0.00053 0.00000 -0.00137 -0.00137 2.04122 R9 2.04222 0.00005 0.00000 0.00012 0.00012 2.04234 A1 2.19916 -0.00012 0.00000 -0.00074 -0.00074 2.19841 A2 2.01092 0.00005 0.00000 0.00020 0.00020 2.01112 A3 2.07311 0.00007 0.00000 0.00054 0.00054 2.07365 A4 2.19916 -0.00012 0.00000 -0.00074 -0.00074 2.19841 A5 2.01092 0.00005 0.00000 0.00020 0.00020 2.01112 A6 2.07311 0.00007 0.00000 0.00054 0.00054 2.07365 A7 2.11572 -0.00010 0.00000 -0.00071 -0.00071 2.11500 A8 2.13897 0.00005 0.00000 0.00032 0.00032 2.13928 A9 2.02850 0.00005 0.00000 0.00040 0.00040 2.02890 A10 2.13897 0.00005 0.00000 0.00032 0.00032 2.13928 A11 2.11572 -0.00010 0.00000 -0.00071 -0.00071 2.11500 A12 2.02850 0.00005 0.00000 0.00040 0.00040 2.02890 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.476213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:00:50 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 3.076363 0.000000 5 H 2.186497 1.083818 2.098234 3.440357 0.000000 6 H 3.507449 2.120471 1.080762 4.154344 2.430711 7 H 2.134092 2.822330 2.863293 1.080166 3.872635 8 H 2.822330 2.134092 1.080166 2.863293 3.078034 9 H 1.083818 2.186497 3.440357 2.098234 2.416317 10 H 2.120471 3.507449 4.154344 1.080762 4.306576 6 7 8 9 10 6 H 0.000000 7 H 3.914396 0.000000 8 H 1.835036 2.285714 0.000000 9 H 4.306576 3.078034 3.872635 0.000000 10 H 5.230372 1.835036 3.914396 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): 20.8426428 5.6461985 4.4426896 Leave Link 202 at Wed Dec 10 16:00:51 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 104.1200620907 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 16:00:51 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 16:00:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:00:51 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. Leave Link 401 at Wed Dec 10 16:00:51 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 16:00:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 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. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 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 -153.101497 ITN= 1 MaxIt= 64 E= -153.1014971173 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1014972556 DE=-1.38D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1014972711 DE=-1.55D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1014972780 DE=-6.86D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8246962067 ( 3) 0.5684426 ( 4)-0.4980945 ( 5)-0.4245142 ( 9)-0.2606831 ( 11)-0.2362995 ( 12) 0.1897488 ( 16) 0.1737840 ( 10) 0.1557078 ( 18)-0.1233673 ( 17)-0.1141654 ( 1)-0.0726656 ( 20)-0.0280269 ( 2) 0.0000000 ( 14) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( 19) 0.0000000 ( ( 2) EIGENVALUE -153.1014972807 ( 1) 0.9084671 ( 10) 0.2433244 ( 3)-0.2058704 ( 4)-0.1665159 ( 5)-0.1232451 ( 16)-0.0942691 ( 9)-0.0810951 ( 11)-0.0775547 ( 12)-0.0746157 ( 20) 0.0535298 ( 18)-0.0158145 ( 17)-0.0045202 ( 2) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 19) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187055D+01 2 -0.418478D-13 0.181699D+01 3 0.453303D+00 0.944772D-13 0.196442D+00 4 -0.134946D-12 -0.369402D+00 -0.400096D-13 0.116018D+00 Density Matrix for State 1 1 2 3 4 1 0.145248D+01 2 0.125468D-12 0.956565D+00 3 -0.453303D+00 -0.100977D-12 0.113337D+01 4 0.108015D-12 0.369402D+00 -0.873805D-13 0.457582D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166152D+01 2 0.418100D-13 0.138678D+01 3 0.455616D-10 -0.324995D-14 0.664906D+00 4 -0.134655D-13 -0.355388D-07 -0.636950D-13 0.286800D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:00:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:00:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:00:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2768011 Derivative Coupling -0.1100067591 0.0000000000 -0.0348103562 0.1100067591 0.0000000000 -0.0348103562 -0.0267720937 0.0000000000 0.0346170566 0.0267720937 0.0000000000 0.0346170566 0.0000647182 0.0000000000 -0.0000160008 0.0000012644 0.0000000000 0.0003565782 0.0001719069 0.0000000000 -0.0001472777 -0.0001719069 0.0000000000 -0.0001472777 -0.0000647182 0.0000000000 -0.0000160008 -0.0000012644 0.0000000000 0.0003565782 Unscaled Gradient Difference -0.2129975664 0.0000000000 -0.1856868161 0.2129975664 0.0000000000 -0.1856868161 -0.1343387278 0.0000000000 0.1858099178 0.1343387278 0.0000000000 0.1858099178 0.0015757688 0.0000000000 0.0018225116 0.0029559880 0.0000000000 0.0009106906 0.0015276568 0.0000000000 -0.0028563039 -0.0015276568 0.0000000000 -0.0028563039 -0.0015757688 0.0000000000 0.0018225116 -0.0029559880 0.0000000000 0.0009106906 Gradient of iOther State 0.2129539163 0.0000000000 0.1856925415 -0.2129539163 0.0000000000 0.1856925415 0.1343945862 0.0000000000 -0.1856479373 -0.1343945862 0.0000000000 -0.1856479373 -0.0015796533 0.0000000000 -0.0018788438 -0.0029620267 0.0000000000 -0.0009113079 -0.0014751195 0.0000000000 0.0027455477 0.0014751195 0.0000000000 0.0027455477 0.0015796533 0.0000000000 -0.0018788438 0.0029620267 0.0000000000 -0.0009113079 Gradient of iVec State. -0.0000436501 0.0000000000 0.0000057254 0.0000436501 0.0000000000 0.0000057254 0.0000558585 0.0000000000 0.0001619805 -0.0000558585 0.0000000000 0.0001619805 -0.0000038844 0.0000000000 -0.0000563322 -0.0000060387 0.0000000000 -0.0000006174 0.0000525373 0.0000000000 -0.0001107563 -0.0000525373 0.0000000000 -0.0001107563 0.0000038844 0.0000000000 -0.0000563322 0.0000060387 0.0000000000 -0.0000006174 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.476 rad or : 27.25 degrees. The length**2 of DerCp is:0.0305 and GrDif is:0.2649 But the length of DerCp is:0.1745 and GrDif is:0.5147 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1745) and UGrDif(L=0.5147) is 27.25 degs Angle of Force (L=0.0003) and UGrDif(L=0.5147) is 67.43 degs Angle of Force (L=0.0003) and DerCp (L=0.1745) is 71.45 degs (PComSp) The two vectors have the max val in the same place 4 4 Thus as max values are used: 4 1 iMax1 > IMax2 Angle of UGrDif(L=0.5147) and DerCp (L=0.1745) is 27.25 degs Angle of UGrDif(L=0.5147) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.1745) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. -0.0000027317 0.0000000000 0.0000535246 0.0000027317 0.0000000000 0.0000535246 0.0000901245 0.0000000000 0.0001141066 -0.0000901245 0.0000000000 0.0001141066 -0.0000043359 0.0000000000 -0.0000568724 -0.0000069094 0.0000000000 -0.0000008149 0.0000521213 0.0000000000 -0.0001099439 -0.0000521213 0.0000000000 -0.0001099439 0.0000043359 0.0000000000 -0.0000568724 0.0000069094 0.0000000000 -0.0000008149 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00011 Leave Link 1003 at Wed Dec 10 16:00:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043650 0.000000000 -0.000005725 2 6 -0.000043650 0.000000000 -0.000005725 3 6 -0.000055858 0.000000000 -0.000161980 4 6 0.000055858 0.000000000 -0.000161980 5 1 0.000003884 0.000000000 0.000056332 6 1 0.000006039 0.000000000 0.000000617 7 1 -0.000052537 0.000000000 0.000110756 8 1 0.000052537 0.000000000 0.000110756 9 1 -0.000003884 0.000000000 0.000056332 10 1 -0.000006039 0.000000000 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161980 RMS 0.000057474 Leave Link 716 at Wed Dec 10 16:00:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122300 RMS 0.000036527 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- 0.00237 0.01498 0.01498 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14153 0.16000 0.16000 Eigenvalues --- 0.16000 0.16101 0.16806 0.22000 0.22226 Eigenvalues --- 0.36191 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.38751 0.44333 0.53930 0.586241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 17.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82022 0.00004 0.00000 0.00011 0.00011 2.82033 R2 2.54868 -0.00004 0.00000 -0.00006 -0.00006 2.54862 R3 2.04812 -0.00005 0.00000 -0.00012 -0.00012 2.04800 R4 2.54868 -0.00004 0.00000 -0.00006 -0.00006 2.54862 R5 2.04812 -0.00005 0.00000 -0.00012 -0.00012 2.04800 R6 2.04234 -0.00001 0.00000 -0.00001 -0.00001 2.04233 R7 2.04122 0.00012 0.00000 0.00027 0.00027 2.04149 R8 2.04122 0.00012 0.00000 0.00027 0.00027 2.04149 R9 2.04234 -0.00001 0.00000 -0.00001 -0.00001 2.04233 A1 2.19841 0.00002 0.00000 0.00009 0.00009 2.19850 A2 2.01112 0.00001 0.00000 0.00006 0.00006 2.01118 A3 2.07365 -0.00003 0.00000 -0.00015 -0.00015 2.07350 A4 2.19841 0.00002 0.00000 0.00009 0.00009 2.19850 A5 2.01112 0.00001 0.00000 0.00006 0.00006 2.01118 A6 2.07365 -0.00003 0.00000 -0.00015 -0.00015 2.07350 A7 2.11500 0.00001 0.00000 0.00001 0.00001 2.11501 A8 2.13928 -0.00001 0.00000 -0.00005 -0.00005 2.13924 A9 2.02890 0.00001 0.00000 0.00004 0.00004 2.02893 A10 2.13928 -0.00001 0.00000 -0.00005 -0.00005 2.13924 A11 2.11500 0.00001 0.00000 0.00001 0.00001 2.11501 A12 2.02890 0.00001 0.00000 0.00004 0.00004 2.02893 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-5.187933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4924 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3487 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0838 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0838 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0808 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0802 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0802 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.9598 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.2288 -DE/DX = 0.0 ! ! A3 A(4,1,9) 118.8115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.9598 -DE/DX = 0.0 ! ! A5 A(1,2,5) 115.2288 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.8115 -DE/DX = 0.0 ! ! A7 A(2,3,6) 121.1808 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.572 -DE/DX = 0.0 ! ! A9 A(6,3,8) 116.2472 -DE/DX = 0.0 ! ! A10 A(1,4,7) 122.572 -DE/DX = 0.0 ! ! A11 A(1,4,10) 121.1808 -DE/DX = 0.0 ! ! A12 A(7,4,10) 116.2472 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.147 Angstoms. Leave Link 103 at Wed Dec 10 16:00:55 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 3.076363 0.000000 5 H 2.186497 1.083818 2.098234 3.440357 0.000000 6 H 3.507449 2.120471 1.080762 4.154344 2.430711 7 H 2.134092 2.822330 2.863293 1.080166 3.872635 8 H 2.822330 2.134092 1.080166 2.863293 3.078034 9 H 1.083818 2.186497 3.440357 2.098234 2.416317 10 H 2.120471 3.507449 4.154344 1.080762 4.306576 6 7 8 9 10 6 H 0.000000 7 H 3.914396 0.000000 8 H 1.835036 2.285714 0.000000 9 H 4.306576 3.078034 3.872635 0.000000 10 H 5.230372 1.835036 3.914396 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): 20.8426428 5.6461985 4.4426896 Leave Link 202 at Wed Dec 10 16:00:55 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 0.26495 -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 -0.26495 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 0.03065 -0.06153 0.01321 0.00000 0.00000 13 2PX 0.38686 0.01492 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 -0.03065 0.06153 0.01321 0.00000 0.00000 18 2PX 0.38686 0.01492 -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 -0.08996 0.06755 0.02805 2 2S 0.00000 0.00000 0.52961 -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 0.17247 0.45588 -0.16171 6 2 C 1S 0.00000 0.00000 0.08996 0.06755 0.02805 7 2S 0.00000 0.00000 -0.52961 -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 -0.17247 0.45588 -0.16171 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 -0.37101 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 -0.37101 -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 0.00337 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 0.00337 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 -0.59503 0.14817 0.80060 -0.16512 3 2PX 0.06728 0.21095 0.16164 0.50128 0.70278 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.17877 0.23465 -0.48571 0.39790 -0.42684 6 2 C 1S 0.14485 -0.09005 -0.02348 -0.10972 -0.02670 7 2S -0.90507 0.59503 0.14817 0.80060 0.16512 8 2PX 0.06728 0.21095 -0.16164 -0.50128 0.70278 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.17877 -0.23465 -0.48571 0.39790 0.42684 11 3 C 1S -0.11186 -0.09405 0.00094 0.07270 0.00934 12 2S 0.70941 0.62957 0.00926 -0.52753 -0.06483 13 2PX 0.16856 -0.36342 0.71668 -0.33479 -0.52326 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.07746 0.34602 0.21275 0.75304 -0.39623 16 4 C 1S 0.11186 0.09405 0.00094 0.07270 -0.00934 17 2S -0.70941 -0.62957 0.00926 -0.52753 0.06483 18 2PX 0.16856 -0.36342 -0.71668 0.33479 -0.52326 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.07746 -0.34602 0.21275 0.75304 0.39623 21 5 H 1S 0.64777 -0.37392 -0.46743 -0.17437 0.42945 22 6 H 1S -0.19517 -0.57019 0.60038 0.00387 -0.37988 23 7 H 1S 0.51807 0.50542 -0.35910 -0.21092 -0.45928 24 8 H 1S -0.51807 -0.50542 -0.35910 -0.21092 0.45928 25 9 H 1S -0.64777 0.37392 -0.46743 -0.17437 -0.42945 26 10 H 1S 0.19517 0.57019 0.60038 0.00387 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 0.82534 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 0.11480 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 -0.06785 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 0.64988 0.00000 20 2PZ 0.09210 -0.22823 -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 0.24007 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 0.82534 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 0.64988 0.00000 15 2PZ 0.09210 -0.22823 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 -0.06785 0.00000 20 2PZ -0.00613 0.01377 0.04627 0.00000 0.02439 21 5 H 1S -0.10891 0.27985 -0.24007 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 0.85394 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 -0.19378 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 0.85394 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 0.82534 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 0.02063 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 -0.00132 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 0.15182 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 0.82534 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 0.15182 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 -0.00132 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 0.85394 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 -0.00092 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 0.85394 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 1.14678 3 2PX 0.94275 4 2PY 0.99647 5 2PZ 0.97593 6 2 C 1S 1.99279 7 2S 1.14678 8 2PX 0.94275 9 2PY 0.99647 10 2PZ 0.97593 11 3 C 1S 1.99286 12 2S 1.15975 13 2PX 0.98707 14 2PY 1.00353 15 2PZ 0.97976 16 4 C 1S 1.99286 17 2S 1.15975 18 2PX 0.98707 19 2PY 1.00353 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 4.805859 0.402192 -0.024473 0.554591 -0.025359 0.001257 2 C 0.402192 4.805859 0.554591 -0.024473 0.393494 -0.024995 3 C -0.024473 0.554591 4.837653 -0.003381 -0.028913 0.394218 4 C 0.554591 -0.024473 -0.003381 4.837653 0.001120 0.000009 5 H -0.025359 0.393494 -0.028913 0.001120 0.608761 -0.004760 6 H 0.001257 -0.024995 0.394218 0.000009 -0.004760 0.597542 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 0.394218 -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 0.394218 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 0.597542 Mulliken atomic charges: 1 1 C -0.054724 2 C -0.054724 3 C -0.122968 4 C -0.122968 5 H 0.057287 6 H 0.060791 7 H 0.059614 8 H 0.059614 9 H 0.057287 10 H 0.060791 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002563 2 C 0.002563 3 C -0.002563 4 C -0.002563 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): = 306.5538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5475 YY= -25.0832 ZZ= -22.2468 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7450 YY= -1.7907 ZZ= 1.0457 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0779 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6542 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4182 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.3800 YYYY= -20.2129 ZZZZ= -91.7251 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0561 XXZZ= -61.6703 YYZZ= -20.5769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041200620907D+02 E-N=-1.129264464658D+03 KE= 3.039732907957D+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 1.20716 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 2.39765 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= 1.518493359130D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 16:00:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-5-6\FOpt\CASSCF\STO-3G\C4H6\CALLAN\10-Dec-2008\0\\#p op t=conical pop=full CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IOP(10/ 10=700005) IOP(5/97=100,10/97=100) geom=checkpoint guess=read\\cis but adiene CASSCF optimisation with state averaged orbitals, ground state. \\0,1\C,0.7461991517,0.0000000001,-0.5637154599\C,-0.7461991517,-0.000 0000001,-0.5637154599\C,-1.5381815918,0.,0.5279654708\C,1.5381815918,0 .,0.5279654708\H,-1.2081586104,0.0000000002,-1.5441515141\H,-2.6151862 497,0.,0.437925619\H,1.1428571085,0.0000000001,1.5331898843\H,-1.14285 71085,-0.0000000001,1.5331898843\H,1.2081586104,-0.0000000002,-1.54415 15141\H,2.6151862497,0.,0.437925619\\Version=AM64L-G03RevD.02\HF=-153. 1014973\RMSD=0.000e+00\RMSF=5.747e-05\Thermal=0.\Dipole=0.,0.,-0.01330 5\PG=C02V [SGV(C4H6)]\\@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 10 16:00:56 2008.