Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbutfcfreq.com Output=/home/callan/cisbut/cisbutfcfreq.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2194215.cx1/Gau-2493.inp -scrdir=/tmp/pbs.2194215.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 2494. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbutfcfreq.chk ---------------------------------------------------------------------- #p CAS(4,4,nroot=2) STO-3G nosymm freq guess=read IOP(5/17=41000200,10 /10=700007) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=41000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Dec 5 12:21:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) --------------------------------------------------------------------- cis butadiene FC point frequencies (CASSCF), state averaged orbitals. --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74639 0. -0.56336 C -0.74639 0. -0.56336 C -1.53888 0. 0.52777 C 1.53888 0. 0.52777 H -1.20863 0. -1.54354 H -2.61578 0. 0.43723 H 1.14383 0. 1.53311 H -1.14383 0. 1.53311 H 1.20863 0. -1.54354 H 2.61578 0. 0.43723 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Dec 5 12:21:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 12:21:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746387 0.000000 -0.563363 2 6 0 -0.746387 0.000000 -0.563363 3 6 0 -1.538882 0.000000 0.527773 4 6 0 1.538882 0.000000 0.527773 5 1 0 -1.208634 0.000000 -1.543542 6 1 0 -2.615777 0.000000 0.437232 7 1 0 1.143833 0.000000 1.533112 8 1 0 -1.143833 0.000000 1.533112 9 1 0 1.208634 0.000000 -1.543542 10 1 0 2.615777 0.000000 0.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492774 0.000000 3 C 2.532397 1.348564 0.000000 4 C 1.348564 2.532397 3.077764 0.000000 5 H 2.186975 1.083708 2.097477 3.440812 0.000000 6 H 3.507896 2.120332 1.080694 4.155645 2.429715 7 H 2.133816 2.822789 2.864902 1.080171 3.872971 8 H 2.822789 2.133816 1.080171 2.864902 3.077336 9 H 1.083708 2.186975 3.440812 2.097477 2.417268 10 H 2.120332 3.507896 4.155645 1.080694 4.306923 6 7 8 9 10 6 H 0.000000 7 H 3.916072 0.000000 8 H 1.835095 2.287666 0.000000 9 H 4.306923 3.077336 3.872971 0.000000 10 H 5.231554 1.835095 3.916072 2.429715 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.8597709 5.6416921 4.4406758 Leave Link 202 at Fri Dec 5 12:21:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1127672159 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Dec 5 12:21:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.878D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 12:21:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 12:21:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/cisbut/cisbutfcfreq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Dec 5 12:21:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Fri Dec 5 12:21:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) Prepare State Averaged 2nd derivatives 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 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -152.824517 ITN= 1 MaxIt= 64 E= -152.8245168160 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8245167496 DE= 6.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8245167260 DE= 2.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8245167180 DE= 7.96D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -153.1014969208 ( 1) 0.9084686 ( 10) 0.2433206 ( 3)-0.2056908 ( 4)-0.1666743 ( 5)-0.1233449 ( 16)-0.0942540 ( 9)-0.0811093 ( 11)-0.0775727 ( 12)-0.0745846 ( 20) 0.0535093 ( 18)-0.0158196 ( 17)-0.0045135 ( 13) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -152.8245167152 ( 3) 0.5683800 ( 4)-0.4981066 ( 5)-0.4244520 ( 9)-0.2607054 ( 11)-0.2363001 ( 12) 0.1898235 ( 16) 0.1739032 ( 10) 0.1556511 ( 18)-0.1233951 ( 17)-0.1141881 ( 1)-0.0729051 ( 20)-0.0280456 ( 14) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 13) 0.0000000 ( 19) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 2) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145233D+01 2 -0.717435D-13 0.956729D+00 3 -0.453717D+00 0.155842D-13 0.113329D+01 4 0.111776D-12 0.369699D+00 0.258561D-13 0.457645D+00 Density Matrix for State 1 1 2 3 4 1 0.187051D+01 2 -0.783138D-14 0.181712D+01 3 0.453716D+00 -0.717976D-14 0.196340D+00 4 -0.150117D-13 -0.369699D+00 0.408618D-14 0.116032D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166142D+01 2 -0.397875D-13 0.138692D+01 3 -0.259937D-06 0.420222D-14 0.664817D+00 4 0.483820D-13 -0.303259D-06 0.149711D-13 0.286838D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 12:21:52 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 Fri Dec 5 12:21:52 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 Fri Dec 5 12:21:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) State Average second derivatives 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= -0.2769802 Derivative Coupling -0.1099101409 0.0000000000 -0.0347517920 0.1099101409 0.0000000000 -0.0347517920 -0.0267534684 0.0000000000 0.0345577623 0.0267534684 0.0000000000 0.0345577623 0.0000641017 0.0000000000 -0.0000165731 -0.0000001086 0.0000000000 0.0003565122 0.0001714349 0.0000000000 -0.0001459094 -0.0001714349 0.0000000000 -0.0001459094 -0.0000641017 0.0000000000 -0.0000165731 0.0000001086 0.0000000000 0.0003565122 Unscaled Gradient Difference 0.2131904635 0.0000000000 0.1857010134 -0.2131904635 0.0000000000 0.1857010134 0.1345131422 0.0000000000 -0.1858254874 -0.1345131422 0.0000000000 -0.1858254874 -0.0015775007 0.0000000000 -0.0018189467 -0.0029577184 0.0000000000 -0.0009130242 -0.0015275712 0.0000000000 0.0028564449 0.0015275712 0.0000000000 0.0028564449 0.0015775007 0.0000000000 -0.0018189467 0.0029577184 0.0000000000 -0.0009130242 Gradient of iOther State 0.0002156818 0.0000000000 0.0000980443 -0.0002156818 0.0000000000 0.0000980443 -0.0000798849 0.0000000000 -0.0000650416 0.0000798849 0.0000000000 -0.0000650416 -0.0000717268 0.0000000000 0.0000999521 0.0000478919 0.0000000000 0.0000020998 0.0000165028 0.0000000000 -0.0001350546 -0.0000165028 0.0000000000 -0.0001350546 0.0000717268 0.0000000000 0.0000999521 -0.0000478919 0.0000000000 0.0000020998 Gradient of iVec State. 0.2134061452 0.0000000000 0.1857990577 -0.2134061452 0.0000000000 0.1857990577 0.1344332573 0.0000000000 -0.1858905290 -0.1344332573 0.0000000000 -0.1858905290 -0.0016492275 0.0000000000 -0.0017189946 -0.0029098265 0.0000000000 -0.0009109244 -0.0015110684 0.0000000000 0.0027213903 0.0015110684 0.0000000000 0.0027213903 0.0016492275 0.0000000000 -0.0017189946 0.0029098265 0.0000000000 -0.0009109244 The angle between DerCp and UGrDif has cos=-0.889 and it is: 2.666 rad or :152.75 degrees. The length**2 of DerCp is:0.0304 and GrDif is:0.2652 But the length of DerCp is:0.1743 and GrDif is:0.5149 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1743) and UGrDif(L=0.5149) is 152.75 degs Angle of Force (L=0.5152) and UGrDif(L=0.5149) is 0.04 degs Angle of Force (L=0.5152) and DerCp (L=0.1743) is 152.77 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=0.5149) and DerCp (L=0.1743) is 152.75 degs Angle of UGrDif(L=0.5149) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.1743) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. 0.0000012128 0.0000000000 0.0000580262 -0.0000012128 0.0000000000 0.0000580262 -0.0001126774 0.0000000000 -0.0000255198 0.0001126774 0.0000000000 -0.0000255198 -0.0000719432 0.0000000000 0.0000994848 0.0000471967 0.0000000000 0.0000027434 0.0000165565 0.0000000000 -0.0001347347 -0.0000165565 0.0000000000 -0.0001347347 0.0000719432 0.0000000000 0.0000994848 -0.0000471967 0.0000000000 0.0000027434 Projected Ivec Gradient: RMS= 0.00006 MAX= 0.00013 Leave Link 1003 at Fri Dec 5 12:21:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938348 0.459806 -0.025363 0.367583 -0.025330 0.001256 2 C 0.459806 4.938348 0.367583 -0.025363 0.393505 -0.024995 3 C -0.025363 0.367583 5.022300 -0.002292 -0.028972 0.394251 4 C 0.367583 -0.025363 -0.002292 5.022300 0.001118 0.000009 5 H -0.025330 0.393505 -0.028972 0.001118 0.608780 -0.004772 6 H 0.001256 -0.024995 0.394251 0.000009 -0.004772 0.597475 7 H -0.024639 -0.003223 -0.000369 0.392506 0.000015 -0.000013 8 H -0.003223 -0.024639 0.392506 -0.000369 0.001989 -0.024015 9 H 0.393505 -0.025330 0.001118 -0.028972 -0.003593 -0.000029 10 H -0.024995 0.001256 0.000009 0.394251 -0.000029 0.000000 7 8 9 10 1 C -0.024639 -0.003223 0.393505 -0.024995 2 C -0.003223 -0.024639 -0.025330 0.001256 3 C -0.000369 0.392506 0.001118 0.000009 4 C 0.392506 -0.000369 -0.028972 0.394251 5 H 0.000015 0.001989 -0.003593 -0.000029 6 H -0.000013 -0.024015 -0.000029 0.000000 7 H 0.598418 -0.000266 0.001989 -0.024015 8 H -0.000266 0.598418 0.000015 -0.000013 9 H 0.001989 0.000015 0.608780 -0.004772 10 H -0.024015 -0.000013 -0.004772 0.597475 Mulliken atomic charges: 1 1 C -0.056947 2 C -0.056947 3 C -0.120770 4 C -0.120770 5 H 0.057288 6 H 0.060834 7 H 0.059596 8 H 0.059596 9 H 0.057288 10 H 0.060834 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000341 2 C 0.000341 3 C -0.000341 4 C -0.000341 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 306.9203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0106 Tot= 0.0106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5718 YY= -24.6362 ZZ= -23.0207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8378 YY= -1.2267 ZZ= 0.3889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9687 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2610 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3669 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.6970 YYYY= -19.4303 ZZZZ= -92.6870 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.3019 XXZZ= -62.7801 YYZZ= -20.8376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041127672159D+02 E-N=-1.130382526419D+03 KE= 3.053464200683D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 12:21:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 5 12:21:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 57613 TIMES. Leave Link 702 at Fri Dec 5 12:21:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 5 12:21:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -757.1409 -736.7227 -656.3848 -604.1866 -460.2870 -431.8157 Low frequencies --- -325.0505 -261.2036 -0.0003 ****** 6 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 B2 Frequencies -- -724.1234 -709.8034 -655.7968 Red. masses -- 1.7383 1.3596 1.0203 Frc consts -- 0.5370 0.4036 0.2585 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 2 6 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 3 6 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.00 0.00 4 6 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.36 0.00 6 1 0.00 -0.47 0.00 0.00 -0.42 0.00 0.00 0.48 0.00 7 1 0.00 0.49 0.00 0.00 -0.55 0.00 0.00 -0.38 0.00 8 1 0.00 -0.49 0.00 0.00 -0.55 0.00 0.00 -0.38 0.00 9 1 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.36 0.00 10 1 0.00 0.47 0.00 0.00 -0.42 0.00 0.00 0.48 0.00 4 5 6 A1 A1 B2 Frequencies -- -604.1866 -340.8621 -261.2036 Red. masses -- 1.0204 2.7454 2.8980 Frc consts -- 0.2195 0.1879 0.1165 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.28 0.00 0.02 0.00 -0.12 2 6 0.00 -0.02 0.00 0.00 -0.28 0.00 -0.02 0.00 -0.12 3 6 0.00 -0.02 0.00 0.00 0.05 0.00 0.25 0.00 0.09 4 6 0.00 0.02 0.00 0.00 -0.05 0.00 -0.25 0.00 0.09 5 1 0.00 -0.24 0.00 0.00 -0.07 0.00 -0.16 0.00 -0.05 6 1 0.00 0.48 0.00 0.00 0.37 0.00 0.23 0.00 0.34 7 1 0.00 0.46 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 8 1 0.00 -0.46 0.00 0.00 0.53 0.00 0.47 0.00 0.00 9 1 0.00 0.24 0.00 0.00 0.07 0.00 0.16 0.00 -0.05 10 1 0.00 -0.48 0.00 0.00 -0.37 0.00 -0.23 0.00 0.34 7 8 9 B2 ?A A1 Frequencies -- 339.5420 563.2773 580.1506 Red. masses -- 1.2706 2.6106 1.0594 Frc consts -- 0.0863 0.4880 0.2101 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.14 0.00 0.20 0.00 0.04 0.00 2 6 0.00 0.10 0.00 -0.14 0.00 -0.20 0.00 -0.04 0.00 3 6 0.00 -0.03 0.00 0.10 0.00 -0.05 0.00 -0.03 0.00 4 6 0.00 -0.03 0.00 0.10 0.00 0.05 0.00 0.03 0.00 5 1 0.00 -0.57 0.00 -0.03 0.00 -0.25 0.00 0.67 0.00 6 1 0.00 -0.38 0.00 0.07 0.00 0.32 0.00 0.12 0.00 7 1 0.00 0.13 0.00 0.47 0.00 0.20 0.00 0.19 0.00 8 1 0.00 0.13 0.00 0.47 0.00 -0.20 0.00 -0.19 0.00 9 1 0.00 -0.57 0.00 -0.03 0.00 0.25 0.00 -0.67 0.00 10 1 0.00 -0.38 0.00 0.07 0.00 -0.32 0.00 -0.12 0.00 10 11 12 B2 B2 ?A Frequencies -- 963.1098 1176.0391 1239.5013 Red. masses -- 3.1007 1.2019 1.4242 Frc consts -- 1.6946 0.9794 1.2892 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.10 -0.05 0.00 0.05 -0.07 0.00 0.06 2 6 -0.23 0.00 -0.10 0.05 0.00 0.05 -0.07 0.00 -0.06 3 6 -0.17 0.00 0.07 -0.04 0.00 -0.05 0.10 0.00 0.03 4 6 0.17 0.00 0.07 0.04 0.00 -0.05 0.10 0.00 -0.03 5 1 -0.30 0.00 -0.08 0.37 0.00 -0.10 -0.24 0.00 0.03 6 1 -0.21 0.00 0.49 -0.07 0.00 0.38 0.15 0.00 -0.49 7 1 -0.15 0.00 -0.05 -0.39 0.00 -0.22 -0.36 0.00 -0.20 8 1 0.15 0.00 -0.05 0.39 0.00 -0.22 -0.36 0.00 0.20 9 1 0.30 0.00 -0.08 -0.37 0.00 -0.10 -0.24 0.00 -0.03 10 1 0.21 0.00 0.49 0.07 0.00 0.38 0.15 0.00 0.49 13 14 15 ?A B2 ?A Frequencies -- 1519.6985 1558.6613 1716.1280 Red. masses -- 1.1845 1.1897 1.1408 Frc consts -- 1.6117 1.7029 1.9795 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 -0.06 2 6 -0.02 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 0.06 3 6 -0.01 0.00 0.08 0.01 0.00 0.06 -0.01 0.00 0.02 4 6 -0.01 0.00 -0.08 -0.01 0.00 0.06 -0.01 0.00 -0.02 5 1 0.56 0.00 -0.31 0.55 0.00 -0.33 0.22 0.00 -0.06 6 1 -0.02 0.00 0.06 0.01 0.00 -0.01 0.04 0.00 -0.49 7 1 -0.22 0.00 -0.17 0.24 0.00 0.17 0.43 0.00 0.15 8 1 -0.22 0.00 0.17 -0.24 0.00 0.17 0.43 0.00 -0.15 9 1 0.56 0.00 0.31 -0.55 0.00 -0.33 0.22 0.00 0.06 10 1 -0.02 0.00 -0.06 -0.01 0.00 -0.01 0.04 0.00 0.49 16 17 18 B2 ?A B2 Frequencies -- 1757.2474 2101.4345 2185.0959 Red. masses -- 1.1614 4.1939 6.2550 Frc consts -- 2.1130 10.9119 17.5963 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 0.17 0.00 0.23 0.32 0.00 0.22 2 6 0.07 0.00 -0.03 0.17 0.00 -0.23 -0.32 0.00 0.22 3 6 0.01 0.00 -0.04 -0.15 0.00 0.21 0.18 0.00 -0.23 4 6 -0.01 0.00 -0.04 -0.15 0.00 -0.21 -0.18 0.00 -0.23 5 1 -0.11 0.00 0.06 -0.37 0.00 -0.05 0.18 0.00 0.05 6 1 -0.04 0.00 0.52 -0.18 0.00 -0.27 0.23 0.00 0.19 7 1 0.43 0.00 0.15 0.32 0.00 -0.09 0.35 0.00 -0.12 8 1 -0.43 0.00 0.15 0.32 0.00 0.09 -0.35 0.00 -0.12 9 1 0.11 0.00 0.06 -0.37 0.00 0.05 -0.18 0.00 0.05 10 1 0.04 0.00 0.52 -0.18 0.00 0.27 -0.23 0.00 0.19 19 20 21 ?A B2 ?A Frequencies -- 3654.1198 3659.3633 3689.9114 Red. masses -- 1.0686 1.0717 1.1010 Frc consts -- 8.4067 8.4557 8.8325 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.06 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.06 3 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.01 0.00 0.02 4 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.01 0.00 -0.02 5 1 0.08 0.00 0.18 -0.06 0.00 -0.14 0.28 0.00 0.61 6 1 -0.49 0.00 -0.04 0.50 0.00 0.04 0.10 0.00 0.01 7 1 0.17 0.00 -0.43 0.17 0.00 -0.43 -0.06 0.00 0.16 8 1 0.17 0.00 0.43 -0.17 0.00 -0.43 -0.06 0.00 -0.16 9 1 0.08 0.00 -0.18 0.06 0.00 -0.14 0.28 0.00 -0.61 10 1 -0.49 0.00 0.04 -0.50 0.00 0.04 0.10 0.00 -0.01 22 23 24 B2 ?A B2 Frequencies -- 3704.5229 3793.6578 3796.7322 Red. masses -- 1.0984 1.1162 1.1146 Frc consts -- 8.8813 9.4651 9.4667 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 -0.02 0.06 0.00 0.04 -0.06 0.00 -0.04 4 6 -0.01 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 -0.04 5 1 -0.29 0.00 -0.62 -0.02 0.00 -0.05 0.02 0.00 0.06 6 1 -0.06 0.00 -0.01 -0.49 0.00 -0.04 0.48 0.00 0.04 7 1 -0.06 0.00 0.13 -0.18 0.00 0.46 -0.18 0.00 0.47 8 1 0.06 0.00 0.13 -0.18 0.00 -0.46 0.18 0.00 0.47 9 1 0.29 0.00 -0.62 -0.02 0.00 0.05 -0.02 0.00 0.06 10 1 0.06 0.00 -0.01 -0.49 0.00 0.04 -0.48 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.51779 319.89360 406.41139 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.00111 0.27076 0.21312 Rotational constants (GHZ): 20.85977 5.64169 4.44068 6 imaginary frequencies ignored. Zero-point vibrational energy 227279.7 (Joules/Mol) 54.32114 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 488.52 810.43 834.71 1385.70 1692.06 (Kelvin) 1783.36 2186.50 2242.56 2469.12 2528.28 3023.49 3143.86 5257.46 5265.00 5308.95 5329.98 5458.22 5462.64 Zero-point correction= 0.086566 (Hartree/Particle) Thermal correction to Energy= 0.090212 Thermal correction to Enthalpy= 0.091156 Thermal correction to Gibbs Free Energy= 0.061281 Sum of electronic and zero-point Energies= -152.737950 Sum of electronic and thermal Energies= -152.734304 Sum of electronic and thermal Enthalpies= -152.733360 Sum of electronic and thermal Free Energies= -152.763235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.609 10.773 62.877 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.557 Vibrational 54.832 4.811 2.436 Vibration 1 0.719 1.596 1.214 Vibration 2 0.919 1.111 0.517 Vibration 3 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.649493D-28 -28.187426 -64.903946 Total V=0 0.426780D+12 11.630204 26.779534 Vib (Bot) 0.219082D-39 -39.659392 -91.319126 Vib (Bot) 1 0.547027D+00 -0.261991 -0.603256 Vib (Bot) 2 0.275044D+00 -0.560598 -1.290825 Vib (Bot) 3 0.262620D+00 -0.580672 -1.337047 Vib (V=0) 0.143958D+01 0.158237 0.364354 Vib (V=0) 1 0.124111D+01 0.093809 0.216003 Vib (V=0) 2 0.107066D+01 0.029650 0.068272 Vib (V=0) 3 0.106477D+01 0.027257 0.062762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.189826D+05 4.278355 9.851276 cis butadiene FC point frequencies (CASSCF), stat e averaged orbitals. IR Spectrum 333333 2 2 11 1 1 1 1 777666 1 1 77 5 5 2 1 9 55 3 990955 8 0 51 5 2 4 7 6 86 4 745094 5 1 76 9 0 0 6 3 03 0 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.213406145 0.000000000 -0.185799058 2 6 0.213406145 0.000000000 -0.185799058 3 6 -0.134433257 0.000000000 0.185890529 4 6 0.134433257 0.000000000 0.185890529 5 1 0.001649227 0.000000000 0.001718995 6 1 0.002909827 0.000000000 0.000910924 7 1 0.001511068 0.000000000 -0.002721390 8 1 -0.001511068 0.000000000 -0.002721390 9 1 -0.001649227 0.000000000 0.001718995 10 1 -0.002909827 0.000000000 0.000910924 ------------------------------------------------------------------- Cartesian Forces: Max 0.213406145 RMS 0.094062293 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.213406( 1) 0.000000( 11) -0.185799( 21) 2 C 0.213406( 2) 0.000000( 12) -0.185799( 22) 3 C -0.134433( 3) 0.000000( 13) 0.185891( 23) 4 C 0.134433( 4) 0.000000( 14) 0.185891( 24) 5 H 0.001649( 5) 0.000000( 15) 0.001719( 25) 6 H 0.002910( 6) 0.000000( 16) 0.000911( 26) 7 H 0.001511( 7) 0.000000( 17) -0.002721( 27) 8 H -0.001511( 8) 0.000000( 18) -0.002721( 28) 9 H -0.001649( 9) 0.000000( 19) 0.001719( 29) 10 H -0.002910( 10) 0.000000( 20) 0.000911( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.213406145 RMS 0.094062293 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.912360D+00 2 0.000000D+00 -0.475428D-01 3 0.293145D+00 0.000000D+00 0.115865D+01 4 -0.395940D+00 0.000000D+00 -0.282133D-01 0.912360D+00 5 0.000000D+00 -0.277449D-01 0.000000D+00 0.000000D+00 -0.475428D-01 6 0.282133D-01 0.000000D+00 -0.154341D+00 -0.293145D+00 0.000000D+00 7 0.629467D-02 0.000000D+00 0.368353D-01 -0.371607D+00 0.000000D+00 8 0.000000D+00 -0.177425D-02 0.000000D+00 0.000000D+00 0.929041D-01 9 -0.298198D-01 0.000000D+00 0.565870D-02 0.416330D+00 0.000000D+00 10 -0.371607D+00 0.000000D+00 -0.394332D+00 0.629467D-02 0.000000D+00 11 0.000000D+00 0.929041D-01 0.000000D+00 0.000000D+00 -0.177425D-02 12 -0.416330D+00 0.000000D+00 -0.603237D+00 0.298198D-01 0.000000D+00 13 -0.104829D-01 0.000000D+00 -0.385313D-01 -0.146729D+00 0.000000D+00 14 0.000000D+00 0.246859D-03 0.000000D+00 0.000000D+00 -0.688157D-02 15 0.750027D-02 0.000000D+00 0.489055D-02 -0.140907D+00 0.000000D+00 16 0.874423D-03 0.000000D+00 0.142943D-02 -0.117501D-01 0.000000D+00 17 0.000000D+00 -0.522681D-02 0.000000D+00 0.000000D+00 -0.592654D-02 18 0.929122D-05 0.000000D+00 -0.518120D-02 0.403173D-01 0.000000D+00 19 0.159184D-01 0.000000D+00 -0.278778D-01 0.106093D-02 0.000000D+00 20 0.000000D+00 -0.201853D-02 0.000000D+00 0.000000D+00 0.396444D-02 21 0.184281D-01 0.000000D+00 -0.180035D-01 0.173582D-02 0.000000D+00 22 0.106093D-02 0.000000D+00 -0.613725D-03 0.159184D-01 0.000000D+00 23 0.000000D+00 0.396444D-02 0.000000D+00 0.000000D+00 -0.201853D-02 24 -0.173582D-02 0.000000D+00 0.150021D-02 -0.184281D-01 0.000000D+00 25 -0.146729D+00 0.000000D+00 0.148477D+00 -0.104829D-01 0.000000D+00 26 0.000000D+00 -0.688157D-02 0.000000D+00 0.000000D+00 0.246859D-03 27 0.140907D+00 0.000000D+00 -0.396715D+00 -0.750027D-02 0.000000D+00 28 -0.117501D-01 0.000000D+00 0.968080D-02 0.874423D-03 0.000000D+00 29 0.000000D+00 -0.592654D-02 0.000000D+00 0.000000D+00 -0.522681D-02 30 -0.403173D-01 0.000000D+00 0.677938D-02 -0.929122D-05 0.000000D+00 6 7 8 9 10 6 0.115865D+01 7 0.394332D+00 0.969904D+00 8 0.000000D+00 0.000000D+00 -0.130582D+00 9 -0.603237D+00 -0.243010D+00 0.000000D+00 0.112949D+01 10 -0.368353D-01 0.803477D-03 0.000000D+00 -0.128943D-02 0.969904D+00 11 0.000000D+00 0.000000D+00 -0.157567D-02 0.000000D+00 0.000000D+00 12 0.565870D-02 0.128943D-02 0.000000D+00 0.171039D-02 0.243010D+00 13 -0.148477D+00 0.128100D-01 0.000000D+00 0.310508D-01 -0.647874D-02 14 0.000000D+00 0.000000D+00 0.428335D-03 0.000000D+00 0.000000D+00 15 -0.396715D+00 -0.201250D-01 0.000000D+00 -0.231573D-01 0.727786D-03 16 -0.968080D-02 -0.472173D+00 0.000000D+00 -0.309877D-01 0.276230D-03 17 0.000000D+00 0.000000D+00 0.170220D-01 0.000000D+00 0.000000D+00 18 0.677938D-02 -0.397037D-01 0.000000D+00 -0.880373D-01 -0.328476D-03 19 0.613725D-03 -0.528035D-03 0.000000D+00 -0.610433D-03 -0.139301D+00 20 0.000000D+00 0.000000D+00 0.211503D-03 0.000000D+00 0.000000D+00 21 0.150021D-02 0.485130D-03 0.000000D+00 0.700838D-04 0.129704D+00 22 0.278778D-01 -0.139301D+00 0.000000D+00 -0.137000D+00 -0.528035D-03 23 0.000000D+00 0.000000D+00 0.168383D-01 0.000000D+00 0.000000D+00 24 -0.180035D-01 -0.129704D+00 0.000000D+00 -0.421887D+00 -0.485130D-03 25 0.385313D-01 -0.647874D-02 0.000000D+00 -0.416540D-02 0.128100D-01 26 0.000000D+00 0.000000D+00 0.679104D-02 0.000000D+00 0.000000D+00 27 0.489055D-02 -0.727786D-03 0.000000D+00 0.568097D-04 0.201250D-01 28 -0.142943D-02 0.276230D-03 0.000000D+00 -0.497282D-03 -0.472173D+00 29 0.000000D+00 0.000000D+00 -0.263567D-03 0.000000D+00 0.000000D+00 30 -0.518120D-02 0.328476D-03 0.000000D+00 -0.672174D-03 0.397037D-01 11 12 13 14 15 11 -0.130582D+00 12 0.000000D+00 0.112949D+01 13 0.000000D+00 0.416540D-02 0.150712D+00 14 0.679104D-02 0.000000D+00 0.000000D+00 0.470480D-02 15 0.000000D+00 0.568097D-04 0.150327D+00 0.000000D+00 0.411279D+00 16 0.000000D+00 0.497282D-03 0.172857D-02 0.000000D+00 -0.125377D-02 17 -0.263567D-03 0.000000D+00 0.000000D+00 0.565945D-02 0.000000D+00 18 0.000000D+00 -0.672174D-03 -0.428155D-03 0.000000D+00 0.255430D-02 19 0.000000D+00 0.137000D+00 0.272005D-03 0.000000D+00 0.349333D-03 20 0.168383D-01 0.000000D+00 0.000000D+00 -0.282623D-03 0.000000D+00 21 0.000000D+00 -0.421887D+00 0.308760D-03 0.000000D+00 0.262473D-03 22 0.000000D+00 0.610433D-03 -0.315337D-02 0.000000D+00 0.330829D-02 23 0.211503D-03 0.000000D+00 0.000000D+00 -0.680359D-02 0.000000D+00 24 0.000000D+00 0.700838D-04 0.298057D-02 0.000000D+00 -0.145534D-02 25 0.000000D+00 -0.310508D-01 0.188829D-02 0.000000D+00 -0.465901D-04 26 0.428335D-03 0.000000D+00 0.000000D+00 -0.466202D-02 0.000000D+00 27 0.000000D+00 -0.231573D-01 0.465901D-04 0.000000D+00 0.175773D-02 28 0.000000D+00 0.309877D-01 -0.566640D-03 0.000000D+00 0.119011D-03 29 0.170220D-01 0.000000D+00 0.000000D+00 0.799327D-03 0.000000D+00 30 0.000000D+00 -0.880373D-01 -0.144265D-02 0.000000D+00 0.526521D-03 16 17 18 19 20 16 0.484432D+00 17 0.000000D+00 -0.114111D-01 18 0.330835D-01 0.000000D+00 0.778922D-01 19 0.105405D-03 0.000000D+00 0.185702D-03 0.130663D+00 20 0.000000D+00 -0.920112D-04 0.000000D+00 0.000000D+00 -0.113148D-01 21 0.238967D-04 0.000000D+00 0.313468D-03 -0.140814D+00 0.000000D+00 22 -0.285412D-02 0.000000D+00 -0.346556D-01 -0.218330D-02 0.000000D+00 23 0.000000D+00 -0.593901D-03 0.000000D+00 0.000000D+00 0.912307D-04 24 0.708470D-02 0.000000D+00 0.538356D-02 -0.194153D-03 0.000000D+00 25 -0.566640D-03 0.000000D+00 0.144265D-02 -0.315337D-02 0.000000D+00 26 0.000000D+00 0.799327D-03 0.000000D+00 0.000000D+00 -0.680359D-02 27 -0.119011D-03 0.000000D+00 0.526521D-03 -0.330829D-02 0.000000D+00 28 -0.727856D-04 0.000000D+00 0.775114D-04 -0.285412D-02 0.000000D+00 29 0.000000D+00 0.331176D-04 0.000000D+00 0.000000D+00 -0.593901D-03 30 -0.775114D-04 0.000000D+00 0.441317D-03 0.346556D-01 0.000000D+00 21 22 23 24 25 21 0.433144D+00 22 0.194153D-03 0.130663D+00 23 0.000000D+00 0.000000D+00 -0.113148D-01 24 0.672457D-03 0.140814D+00 0.000000D+00 0.433144D+00 25 -0.298057D-02 0.272005D-03 0.000000D+00 -0.308760D-03 0.150712D+00 26 0.000000D+00 0.000000D+00 -0.282623D-03 0.000000D+00 0.000000D+00 27 -0.145534D-02 -0.349333D-03 0.000000D+00 0.262473D-03 -0.150327D+00 28 -0.708470D-02 0.105405D-03 0.000000D+00 -0.238967D-04 0.172857D-02 29 0.000000D+00 0.000000D+00 -0.920112D-04 0.000000D+00 0.000000D+00 30 0.538356D-02 -0.185702D-03 0.000000D+00 0.313468D-03 0.428155D-03 26 27 28 29 30 26 0.470480D-02 27 0.000000D+00 0.411279D+00 28 0.000000D+00 0.125377D-02 0.484432D+00 29 0.565945D-02 0.000000D+00 0.000000D+00 -0.114111D-01 30 0.000000D+00 0.255430D-02 -0.330835D-01 0.000000D+00 0.778922D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.912360D+00 2 -0.395940D+00 0.912360D+00 3 0.629467D-02 -0.371607D+00 0.969904D+00 4 -0.371607D+00 0.629467D-02 0.803477D-03 0.969904D+00 5 -0.104829D-01 -0.146729D+00 0.128100D-01 -0.647874D-02 0.150712D+00 6 0.874423D-03 -0.117501D-01 -0.472173D+00 0.276230D-03 0.172857D-02 7 0.159184D-01 0.106093D-02 -0.528035D-03 -0.139301D+00 0.272005D-03 8 0.106093D-02 0.159184D-01 -0.139301D+00 -0.528035D-03 -0.315337D-02 9 -0.146729D+00 -0.104829D-01 -0.647874D-02 0.128100D-01 0.188829D-02 10 -0.117501D-01 0.874423D-03 0.276230D-03 -0.472173D+00 -0.566640D-03 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.293145D+00 -0.282133D-01 0.368353D-01 -0.394332D+00 -0.385313D-01 22 0.282133D-01 -0.293145D+00 0.394332D+00 -0.368353D-01 -0.148477D+00 23 -0.298198D-01 0.416330D+00 -0.243010D+00 -0.128943D-02 0.310508D-01 24 -0.416330D+00 0.298198D-01 0.128943D-02 0.243010D+00 0.416540D-02 25 0.750027D-02 -0.140907D+00 -0.201250D-01 0.727786D-03 0.150327D+00 26 0.929122D-05 0.403173D-01 -0.397037D-01 -0.328476D-03 -0.428155D-03 27 0.184281D-01 0.173582D-02 0.485130D-03 0.129704D+00 0.308760D-03 28 -0.173582D-02 -0.184281D-01 -0.129704D+00 -0.485130D-03 0.298057D-02 29 0.140907D+00 -0.750027D-02 -0.727786D-03 0.201250D-01 0.465901D-04 30 -0.403173D-01 -0.929122D-05 0.328476D-03 0.397037D-01 -0.144265D-02 6 7 8 9 10 6 0.484432D+00 7 0.105405D-03 0.130663D+00 8 -0.285412D-02 -0.218330D-02 0.130663D+00 9 -0.566640D-03 -0.315337D-02 0.272005D-03 0.150712D+00 10 -0.727856D-04 -0.285412D-02 0.105405D-03 0.172857D-02 0.484432D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.142943D-02 -0.278778D-01 -0.613725D-03 0.148477D+00 0.968080D-02 22 -0.968080D-02 0.613725D-03 0.278778D-01 0.385313D-01 -0.142943D-02 23 -0.309877D-01 -0.610433D-03 -0.137000D+00 -0.416540D-02 -0.497282D-03 24 0.497282D-03 0.137000D+00 0.610433D-03 -0.310508D-01 0.309877D-01 25 -0.125377D-02 0.349333D-03 0.330829D-02 -0.465901D-04 0.119011D-03 26 0.330835D-01 0.185702D-03 -0.346556D-01 0.144265D-02 0.775114D-04 27 0.238967D-04 -0.140814D+00 0.194153D-03 -0.298057D-02 -0.708470D-02 28 0.708470D-02 -0.194153D-03 0.140814D+00 -0.308760D-03 -0.238967D-04 29 -0.119011D-03 -0.330829D-02 -0.349333D-03 -0.150327D+00 0.125377D-02 30 -0.775114D-04 0.346556D-01 -0.185702D-03 0.428155D-03 -0.330835D-01 11 12 13 14 15 11 -0.475428D-01 12 -0.277449D-01 -0.475428D-01 13 -0.177425D-02 0.929041D-01 -0.130582D+00 14 0.929041D-01 -0.177425D-02 -0.157567D-02 -0.130582D+00 15 0.246859D-03 -0.688157D-02 0.428335D-03 0.679104D-02 0.470480D-02 16 -0.522681D-02 -0.592654D-02 0.170220D-01 -0.263567D-03 0.565945D-02 17 -0.201853D-02 0.396444D-02 0.211503D-03 0.168383D-01 -0.282623D-03 18 0.396444D-02 -0.201853D-02 0.168383D-01 0.211503D-03 -0.680359D-02 19 -0.688157D-02 0.246859D-03 0.679104D-02 0.428335D-03 -0.466202D-02 20 -0.592654D-02 -0.522681D-02 -0.263567D-03 0.170220D-01 0.799327D-03 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 -0.114111D-01 17 -0.920112D-04 -0.113148D-01 18 -0.593901D-03 0.912307D-04 -0.113148D-01 19 0.799327D-03 -0.680359D-02 -0.282623D-03 0.470480D-02 20 0.331176D-04 -0.593901D-03 -0.920112D-04 0.565945D-02 -0.114111D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.115865D+01 22 -0.154341D+00 0.115865D+01 23 0.565870D-02 -0.603237D+00 0.112949D+01 24 -0.603237D+00 0.565870D-02 0.171039D-02 0.112949D+01 25 0.489055D-02 -0.396715D+00 -0.231573D-01 0.568097D-04 0.411279D+00 26 -0.518120D-02 0.677938D-02 -0.880373D-01 -0.672174D-03 0.255430D-02 27 -0.180035D-01 0.150021D-02 0.700838D-04 -0.421887D+00 0.262473D-03 28 0.150021D-02 -0.180035D-01 -0.421887D+00 0.700838D-04 -0.145534D-02 29 -0.396715D+00 0.489055D-02 0.568097D-04 -0.231573D-01 0.175773D-02 30 0.677938D-02 -0.518120D-02 -0.672174D-03 -0.880373D-01 0.526521D-03 26 27 28 29 30 26 0.778922D-01 27 0.313468D-03 0.433144D+00 28 0.538356D-02 0.672457D-03 0.433144D+00 29 0.526521D-03 -0.145534D-02 0.262473D-03 0.411279D+00 30 0.441317D-03 0.538356D-02 0.313468D-03 0.255430D-02 0.778922D-01 Leave Link 716 at Fri Dec 5 12:21:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.15625 -0.12908 -0.01830 -0.01458 -0.00801 Eigenvalues --- -0.00277 -0.00172 0.02240 0.03612 0.06570 Eigenvalues --- 0.09274 0.09365 0.13539 0.17765 0.19861 Eigenvalues --- 0.30115 0.52580 0.68727 0.95626 1.10705 Eigenvalues --- 1.15070 1.22042 2.26079 2.36995 Eigenvalue 1 out of range, new value = 0.156252 Eigenvector: 1 X1 0.00000 Y1 0.45905 Z1 0.00000 X2 0.00000 Y2 -0.45905 Z2 0.00000 X3 0.00000 Y3 0.45417 Z3 0.00000 X4 0.00000 Y4 -0.45417 Z4 0.00000 X5 0.00000 Y5 -0.07351 Z5 0.00000 X6 0.00000 Y6 -0.23271 Z6 0.00000 X7 0.00000 Y7 0.15312 Z7 0.00000 X8 0.00000 Y8 -0.15312 Z8 0.00000 X9 0.00000 Y9 0.07351 Z9 0.00000 X10 0.00000 Y10 0.23271 Z10 0.00000 Eigenvalue 2 out of range, new value = 0.129081 Eigenvector: 1 X1 0.00000 Y1 0.28882 Z1 0.00000 X2 0.00000 Y2 0.28882 Z2 0.00000 X3 0.00000 Y3 -0.44207 Z3 0.00000 X4 0.00000 Y4 -0.44207 Z4 0.00000 X5 0.00000 Y5 -0.20338 Z5 0.00000 X6 0.00000 Y6 0.21097 Z6 0.00000 X7 0.00000 Y7 0.36781 Z7 0.00000 X8 0.00000 Y8 0.36781 Z8 0.00000 X9 0.00000 Y9 -0.20338 Z9 0.00000 X10 0.00000 Y10 0.21097 Z10 0.00000 Eigenvalue 3 out of range, new value = 0.018296 Eigenvector: 1 X1 0.00000 Y1 0.13483 Z1 0.00000 X2 0.00000 Y2 0.13483 Z2 0.00000 X3 0.00000 Y3 0.07005 Z3 0.00000 X4 0.00000 Y4 0.07005 Z4 0.00000 X5 0.00000 Y5 -0.40367 Z5 0.00000 X6 0.00000 Y6 0.34407 Z6 0.00000 X7 0.00000 Y7 -0.44225 Z7 0.00000 X8 0.00000 Y8 -0.44225 Z8 0.00000 X9 0.00000 Y9 -0.40367 Z9 0.00000 X10 0.00000 Y10 0.34407 Z10 0.00000 Eigenvalue 4 out of range, new value = 0.014579 Eigenvector: 1 X1 0.00000 Y1 0.09721 Z1 0.00000 X2 0.00000 Y2 -0.09721 Z2 0.00000 X3 0.00000 Y3 -0.05396 Z3 0.00000 X4 0.00000 Y4 0.05396 Z4 0.00000 X5 0.00000 Y5 -0.26863 Z5 0.00000 X6 0.00000 Y6 0.46501 Z6 0.00000 X7 0.00000 Y7 0.44636 Z7 0.00000 X8 0.00000 Y8 -0.44636 Z8 0.00000 X9 0.00000 Y9 0.26863 Z9 0.00000 X10 0.00000 Y10 -0.46501 Z10 0.00000 Eigenvalue 5 out of range, new value = 0.008010 Eigenvector: 1 X1 0.02059 Y1 0.00000 Z1 -0.15405 X2 -0.02059 Y2 0.00000 Z2 -0.15405 X3 0.27366 Y3 0.00000 Z3 0.06903 X4 -0.27366 Y4 0.00000 Z4 0.06903 X5 -0.16495 Y5 0.00000 Z5 -0.07873 X6 0.24703 Y6 0.00000 Z6 0.30075 X7 -0.45947 Y7 0.00000 Z7 -0.01378 X8 0.45947 Y8 0.00000 Z8 -0.01378 X9 0.16495 Y9 0.00000 Z9 -0.07873 X10 -0.24703 Y10 0.00000 Z10 0.30075 Eigenvalue 6 out of range, new value = 0.002773 Eigenvector: 1 X1 0.00000 Y1 -0.33511 Z1 0.00000 X2 0.00000 Y2 0.33511 Z2 0.00000 X3 0.00000 Y3 0.08213 Z3 0.00000 X4 0.00000 Y4 -0.08213 Z4 0.00000 X5 0.00000 Y5 0.25747 Z5 0.00000 X6 0.00000 Y6 -0.25250 Z6 0.00000 X7 0.00000 Y7 0.50091 Z7 0.00000 X8 0.00000 Y8 -0.50091 Z8 0.00000 X9 0.00000 Y9 -0.25747 Z9 0.00000 X10 0.00000 Y10 0.25250 Z10 0.00000 Eigenvalue 7 out of range, new value = 0.001722 Eigenvector: 1 X1 0.00000 Y1 0.28393 Z1 0.00000 X2 0.00000 Y2 0.28393 Z2 0.00000 X3 0.00000 Y3 0.08089 Z3 0.00000 X4 0.00000 Y4 0.08089 Z4 0.00000 X5 0.00000 Y5 -0.34577 Z5 0.00000 X6 0.00000 Y6 -0.54152 Z6 0.00000 X7 0.00000 Y7 -0.00633 Z7 0.00000 X8 0.00000 Y8 -0.00633 Z8 0.00000 X9 0.00000 Y9 -0.34577 Z9 0.00000 X10 0.00000 Y10 -0.54152 Z10 0.00000 Angle between quadratic step and forces= 37.74 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.007007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.41047 -0.21341 0.00000 -0.08363 -0.08363 1.32683 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.06460 -0.18580 0.00000 -0.11487 -0.12187 -1.18648 X2 -1.41047 0.21341 0.00000 0.08363 0.08363 -1.32683 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.06460 -0.18580 0.00000 -0.11487 -0.12187 -1.18648 X3 -2.90807 -0.13443 0.00000 -0.03803 -0.03803 -2.94610 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.99735 0.18589 0.00000 0.09069 0.08369 1.08103 X4 2.90807 0.13443 0.00000 0.03803 0.03803 2.94610 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.99735 0.18589 0.00000 0.09069 0.08369 1.08103 X5 -2.28399 0.00165 0.00000 -0.00046 -0.00046 -2.28445 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.91687 0.00172 0.00000 -0.07157 -0.07858 -2.99545 X6 -4.94310 0.00291 0.00000 -0.03092 -0.03092 -4.97402 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.82625 0.00091 0.00000 0.06024 0.05323 0.87948 X7 2.16153 0.00151 0.00000 0.00471 0.00471 2.16624 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 2.89716 -0.00272 0.00000 0.07054 0.06353 2.96069 X8 -2.16153 -0.00151 0.00000 -0.00471 -0.00471 -2.16624 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 2.89716 -0.00272 0.00000 0.07054 0.06353 2.96069 X9 2.28399 -0.00165 0.00000 0.00046 0.00046 2.28445 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -2.91687 0.00172 0.00000 -0.07157 -0.07858 -2.99545 X10 4.94310 -0.00291 0.00000 0.03092 0.03092 4.97402 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.82625 0.00091 0.00000 0.06024 0.05323 0.87948 Item Value Threshold Converged? Maximum Force 0.213406 0.000450 NO RMS Force 0.094062 0.000300 NO Maximum Displacement 0.121874 0.001800 NO RMS Displacement 0.054357 0.001200 NO Predicted change in Energy=-6.083817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 12:21:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-2-1-10\Freq\CASSCF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p C AS(4,4,nroot=2) STO-3G nosymm freq guess=read IOP(5/17=41000200,10/10= 700007)\\cis butadiene FC point frequencies (CASSCF), state averaged o rbitals.\\0,1\C,0.746387,0.,-0.563363\C,-0.746387,0.,-0.563363\C,-1.53 8882,0.,0.527773\C,1.538882,0.,0.527773\H,-1.208634,0.,-1.543542\H,-2. 615777,0.,0.437232\H,1.143833,0.,1.533112\H,-1.143833,0.,1.533112\H,1. 208634,0.,-1.543542\H,2.615777,0.,0.437232\\Version=AM64L-G03RevD.02\H F=-152.8245167\RMSD=0.000e+00\RMSF=9.406e-02\ZeroPoint=0.0865663\Therm 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 12:21:56 2008.