Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbutfreq.com Output=/home/callan/cisbut/cisbutfreq.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2193930.cx1/Gau-22741.inp -scrdir=/tmp/pbs.2193930.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 22742. 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/cisbutfreq.chk ---------------------------------------------------------------------- #p CAS(4,4,nroot=2) STO-3G nosymm freq=hpmodes guess=read IOP(5/17=410 00200,10/10=700007) IOP(5/97=100,10/97=100) ---------------------------------------------------------------------- 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=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1,97=100/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=11,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Dec 5 11:46:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- cis butadiene high precision frequencies (CASSCF), state averaged orbi tals, grou ---------------------------------------------------------------------- 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 11:46:11 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 11:46:12 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 11:46:12 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 11:46:12 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 11:46:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:46:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/cisbut/cisbutfreq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Dec 5 11:46:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Fri Dec 5 11:46:13 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 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 -153.101497 ITN= 1 MaxIt= 64 E= -153.1014969227 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1014969222 DE= 4.50D-10 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 -152.8245167137 ( 3) 0.5683800 ( 4)-0.4981065 ( 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 ( 6) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 2) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -153.1014969223 ( 1) 0.9084686 ( 10) 0.2433206 ( 3)-0.2056908 ( 4)-0.1666745 ( 5)-0.1233447 ( 16)-0.0942540 ( 9)-0.0811092 ( 11)-0.0775727 ( 12)-0.0745846 ( 20) 0.0535093 ( 18)-0.0158197 ( 17)-0.0045135 ( 8) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187051D+01 2 0.314587D-14 0.181712D+01 3 0.453717D+00 0.487910D-14 0.196341D+00 4 0.327423D-13 -0.369699D+00 0.324389D-14 0.116032D+00 Density Matrix for State 1 1 2 3 4 1 0.145233D+01 2 -0.720878D-13 0.956728D+00 3 -0.453717D+00 0.560719D-13 0.113329D+01 4 -0.192338D-13 0.369699D+00 0.186651D-14 0.457645D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166142D+01 2 -0.344710D-13 0.138692D+01 3 -0.286659D-09 0.304755D-13 0.664817D+00 4 0.675429D-14 -0.103890D-08 0.255520D-14 0.286838D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 11:46:15 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 11:46:15 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 11:46:15 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 -0.1099101402 0.0000000000 -0.0347517900 0.1099101402 0.0000000000 -0.0347517900 -0.0267534705 0.0000000000 0.0345577626 0.0267534705 0.0000000000 0.0345577626 0.0000641022 0.0000000000 -0.0000165741 -0.0000001075 0.0000000000 0.0003565120 0.0001714346 0.0000000000 -0.0001459104 -0.0001714346 0.0000000000 -0.0001459104 -0.0000641022 0.0000000000 -0.0000165741 0.0000001075 0.0000000000 0.0003565120 Unscaled Gradient Difference -0.2131904582 0.0000000000 -0.1857010126 0.2131904582 0.0000000000 -0.1857010126 -0.1345131476 0.0000000000 0.1858254927 0.1345131476 0.0000000000 0.1858254927 0.0015775020 0.0000000000 0.0018189441 0.0029577212 0.0000000000 0.0009130237 0.0015275698 0.0000000000 -0.0028564480 -0.0015275698 0.0000000000 -0.0028564480 -0.0015775020 0.0000000000 0.0018189441 -0.0029577212 0.0000000000 0.0009130237 Gradient of iOther State 0.2134061426 0.0000000000 0.1857990573 -0.2134061426 0.0000000000 0.1857990573 0.1344332600 0.0000000000 -0.1858905317 -0.1344332600 0.0000000000 -0.1858905317 -0.0016492281 0.0000000000 -0.0017189933 -0.0029098279 0.0000000000 -0.0009109242 -0.0015110677 0.0000000000 0.0027213918 0.0015110677 0.0000000000 0.0027213918 0.0016492281 0.0000000000 -0.0017189933 0.0029098279 0.0000000000 -0.0009109242 Gradient of iVec State. 0.0002156844 0.0000000000 0.0000980447 -0.0002156844 0.0000000000 0.0000980447 -0.0000798876 0.0000000000 -0.0000650390 0.0000798876 0.0000000000 -0.0000650390 -0.0000717262 0.0000000000 0.0000999508 0.0000478933 0.0000000000 0.0000020996 0.0000165021 0.0000000000 -0.0001350562 -0.0000165021 0.0000000000 -0.0001350562 0.0000717262 0.0000000000 0.0000999508 -0.0000478933 0.0000000000 0.0000020996 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:0.0304 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 27.25 degs Angle of Force (L=0.0005) and UGrDif(L=0.5149) is 123.80 degs Angle of Force (L=0.0005) and DerCp (L=0.1743) is 133.53 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=0.5149) and DerCp (L=0.1743) is 27.25 degs Angle of UGrDif(L=0.5149) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1743) 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 Fri Dec 5 11:46:16 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 4.805829 0.402114 -0.024435 0.554645 -0.025330 0.001256 2 C 0.402114 4.805829 0.554645 -0.024435 0.393505 -0.024995 3 C -0.024435 0.554645 4.837601 -0.003362 -0.028972 0.394251 4 C 0.554645 -0.024435 -0.003362 4.837601 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 -0.054726 2 C -0.054726 3 C -0.122991 4 C -0.122991 5 H 0.057288 6 H 0.060833 7 H 0.059595 8 H 0.059595 9 H 0.057288 10 H 0.060833 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): = 306.6584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0339 Tot= 0.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5431 YY= -25.0832 ZZ= -22.2502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7491 YY= -1.7910 ZZ= 1.0420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0773 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6594 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4195 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.5408 YYYY= -20.2129 ZZZZ= -91.6822 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0903 XXZZ= -61.6944 YYZZ= -20.5670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041127672159D+02 E-N=-1.129234418712D+03 KE= 3.039735975337D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 11:46:17 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 11:46:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 57627 TIMES. Leave Link 702 at Fri Dec 5 11:46:18 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 11:46:18 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 --- -28.8541 -7.5482 0.0003 0.0005 0.0007 49.9426 Low frequencies --- 85.6461 324.4339 541.0670 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 4 5 A1 B2 B2 ?A A1 Frequencies --- 81.4031 324.4339 541.0623 629.3274 778.0862 Reduced masses --- 1.5177 2.6099 1.2277 2.1148 2.0078 Force constants --- 0.0059 0.1619 0.2118 0.4935 0.7162 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 -0.00617 0.00000 -0.11704 0.00000 2 1 6 -0.12791 0.00000 0.08859 0.00000 0.21063 3 1 6 0.00000 -0.09568 0.00000 0.16736 0.00000 1 2 6 0.00000 0.00617 0.00000 -0.11704 0.00000 2 2 6 0.12791 0.00000 0.08859 0.00000 -0.21063 3 2 6 0.00000 -0.09568 0.00000 -0.16736 0.00000 1 3 6 0.00000 0.24197 0.00000 0.07532 0.00000 2 3 6 -0.08263 0.00000 -0.04638 0.00000 0.03351 3 3 6 0.00000 0.07161 0.00000 -0.05451 0.00000 1 4 6 0.00000 -0.24197 0.00000 0.07532 0.00000 2 4 6 0.08263 0.00000 -0.04638 0.00000 -0.03351 3 4 6 0.00000 0.07161 0.00000 0.05451 0.00000 1 5 1 0.00000 -0.11732 0.00000 -0.02448 0.00000 2 5 1 0.48229 0.00000 -0.36557 0.00000 0.24667 3 5 1 0.00000 -0.03561 0.00000 -0.21093 0.00000 1 6 1 0.00000 0.22034 0.00000 0.04338 0.00000 2 6 1 0.12990 0.00000 -0.48502 0.00000 0.52025 3 6 1 0.00000 0.35125 0.00000 0.35852 0.00000 1 7 1 0.00000 -0.48921 0.00000 0.47793 0.00000 2 7 1 0.47679 0.00000 0.34801 0.00000 0.35071 3 7 1 0.00000 -0.02905 0.00000 0.21384 0.00000 1 8 1 0.00000 0.48921 0.00000 0.47793 0.00000 2 8 1 -0.47679 0.00000 0.34801 0.00000 -0.35071 3 8 1 0.00000 -0.02905 0.00000 -0.21384 0.00000 1 9 1 0.00000 0.11732 0.00000 -0.02448 0.00000 2 9 1 -0.48229 0.00000 -0.36557 0.00000 -0.24667 3 9 1 0.00000 -0.03561 0.00000 0.21093 0.00000 1 10 1 0.00000 -0.22034 0.00000 0.04338 0.00000 2 10 1 -0.12990 0.00000 -0.48502 0.00000 -0.52025 3 10 1 0.00000 0.35125 0.00000 -0.35852 0.00000 6 7 8 9 10 A1 B2 B2 A1 B2 Frequencies --- 928.3081 936.4231 988.4546 1137.9409 1144.4842 Reduced masses --- 1.3219 1.3222 2.2298 1.0526 1.0732 Force constants --- 0.6712 0.6831 1.2836 0.8031 0.8282 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.16951 0.00000 0.00000 2 1 6 0.02993 -0.03451 0.00000 0.04464 0.05447 3 1 6 0.00000 0.00000 -0.07161 0.00000 0.00000 1 2 6 0.00000 0.00000 -0.16951 0.00000 0.00000 2 2 6 -0.02993 -0.03451 0.00000 -0.04464 0.05447 3 2 6 0.00000 0.00000 -0.07161 0.00000 0.00000 1 3 6 0.00000 0.00000 -0.14105 0.00000 0.00000 2 3 6 0.11572 0.11450 0.00000 -0.00656 0.00208 3 3 6 0.00000 0.00000 0.04273 0.00000 0.00000 1 4 6 0.00000 0.00000 0.14105 0.00000 0.00000 2 4 6 -0.11572 0.11450 0.00000 0.00656 0.00208 3 4 6 0.00000 0.00000 0.04273 0.00000 0.00000 1 5 1 0.00000 0.00000 -0.16873 0.00000 0.00000 2 5 1 0.05537 0.02710 0.00000 0.55621 -0.53814 3 5 1 0.00000 0.00000 -0.08840 0.00000 0.00000 1 6 1 0.00000 0.00000 -0.19026 0.00000 0.00000 2 6 1 -0.54755 -0.54073 0.00000 -0.22247 0.24728 3 6 1 0.00000 0.00000 0.54147 0.00000 0.00000 1 7 1 0.00000 0.00000 -0.25850 0.00000 0.00000 2 7 1 0.42760 -0.43884 0.00000 -0.37296 -0.38248 3 7 1 0.00000 0.00000 -0.10920 0.00000 0.00000 1 8 1 0.00000 0.00000 0.25850 0.00000 0.00000 2 8 1 -0.42760 -0.43884 0.00000 0.37296 -0.38248 3 8 1 0.00000 0.00000 -0.10920 0.00000 0.00000 1 9 1 0.00000 0.00000 0.16873 0.00000 0.00000 2 9 1 -0.05537 0.02710 0.00000 -0.55621 -0.53814 3 9 1 0.00000 0.00000 -0.08840 0.00000 0.00000 1 10 1 0.00000 0.00000 0.19026 0.00000 0.00000 2 10 1 0.54755 -0.54073 0.00000 0.22247 0.24728 3 10 1 0.00000 0.00000 0.54147 0.00000 0.00000 11 12 13 14 15 B2 ?A ?A B2 ?A Frequencies --- 1194.3607 1258.5506 1478.2964 1524.8638 1678.4996 Reduced masses --- 1.3619 1.5456 1.4560 1.3766 1.2181 Force constants --- 1.1446 1.4424 1.8747 1.8859 2.0219 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 -0.07764 -0.08261 -0.01214 -0.00721 -0.06538 2 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 1 6 0.06997 0.05626 0.09189 -0.08944 -0.07020 1 2 6 0.07764 -0.08261 -0.01214 0.00721 -0.06538 2 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 2 6 0.06997 -0.05626 -0.09189 -0.08944 0.07020 1 3 6 -0.02736 0.12029 -0.00152 -0.00340 0.00157 2 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 3 6 -0.06658 0.00102 0.10859 0.09333 0.01893 1 4 6 0.02736 0.12029 -0.00152 0.00340 0.00157 2 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 4 6 -0.06658 -0.00102 -0.10859 0.09333 -0.01893 1 5 1 0.47526 -0.33871 0.46849 0.48967 0.34118 2 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 5 1 -0.10653 0.06422 -0.33214 -0.33027 -0.11359 1 6 1 -0.05277 0.16743 -0.00539 -0.01187 0.05157 2 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 6 1 0.28211 -0.47823 0.02490 0.06308 -0.45329 1 7 1 -0.34307 -0.27732 -0.30047 0.28540 0.36702 2 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 7 1 -0.21587 -0.15183 -0.24266 0.22090 0.13525 1 8 1 0.34307 -0.27732 -0.30047 -0.28540 0.36702 2 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 8 1 -0.21587 0.15183 0.24266 0.22090 -0.13525 1 9 1 -0.47526 -0.33871 0.46849 -0.48967 0.34118 2 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 9 1 -0.10653 -0.06422 0.33214 -0.33027 0.11359 1 10 1 0.05277 0.16743 -0.00539 0.01187 0.05157 2 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 10 1 0.28211 0.47823 -0.02490 0.06308 0.45329 16 17 18 19 20 B2 B2 ?A ?A B2 Frequencies --- 1706.2644 1861.3928 1890.0603 3661.3185 3665.1608 Reduced masses --- 1.5348 2.4422 2.4509 1.0615 1.0605 Force constants --- 2.6326 4.9856 5.1585 8.3842 8.3936 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.14539 0.15509 0.11457 -0.00770 -0.00717 2 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 1 6 0.04192 0.09698 0.14514 0.00490 0.00442 1 2 6 -0.14539 -0.15509 0.11457 -0.00770 0.00717 2 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 2 6 0.04192 0.09698 -0.14514 -0.00490 0.00442 1 3 6 0.02344 0.11740 -0.10972 0.02973 -0.03050 2 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 3 6 0.02291 -0.13419 0.13931 -0.03842 0.03735 1 4 6 -0.02344 -0.11740 -0.10972 0.02973 0.03050 2 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 4 6 0.02291 -0.13419 -0.13931 0.03842 0.03735 1 5 1 0.26424 0.15298 -0.36296 0.05123 -0.04576 2 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 5 1 -0.15402 -0.03693 0.05431 0.10988 -0.10029 1 6 1 0.08065 0.09125 -0.09040 -0.49505 0.50308 2 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 6 1 -0.51283 0.39085 -0.36560 -0.04639 0.04712 1 7 1 -0.31929 0.49087 0.39564 0.18147 0.18131 2 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 7 1 -0.10507 0.08909 0.03615 -0.45022 -0.44415 1 8 1 0.31929 -0.49087 0.39564 0.18147 -0.18131 2 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 8 1 -0.10507 0.08909 -0.03615 0.45022 -0.44415 1 9 1 -0.26424 -0.15298 -0.36296 0.05123 0.04576 2 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 9 1 -0.15402 -0.03693 -0.05431 -0.10988 -0.10029 1 10 1 -0.08065 -0.09125 -0.09040 -0.49505 -0.50308 2 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 10 1 -0.51283 0.39085 0.36560 0.04639 0.04712 21 22 23 24 ?A B2 ?A B2 Frequencies --- 3713.0213 3720.2844 3821.4263 3824.3528 Reduced masses --- 1.0947 1.0968 1.1196 1.1190 Force constants --- 8.8922 8.9439 9.6327 9.6426 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 -0.02241 -0.02629 0.00056 0.00120 2 1 6 0.00000 0.00000 0.00000 0.00000 3 1 6 0.05743 0.05670 -0.00169 -0.00249 1 2 6 -0.02241 0.02629 0.00056 -0.00120 2 2 6 0.00000 0.00000 0.00000 0.00000 3 2 6 -0.05743 0.05670 0.00169 -0.00249 1 3 6 -0.00468 0.00434 0.05703 -0.05652 2 3 6 0.00000 0.00000 0.00000 0.00000 3 3 6 0.01141 -0.01101 0.04274 -0.04307 1 4 6 -0.00468 -0.00434 0.05703 0.05652 2 4 6 0.00000 0.00000 0.00000 0.00000 3 4 6 -0.01141 -0.01101 -0.04274 -0.04307 1 5 1 0.29510 -0.29784 -0.00955 0.01113 2 5 1 0.00000 0.00000 0.00000 0.00000 3 5 1 0.62786 -0.62815 -0.02456 0.03001 1 6 1 0.06758 -0.05682 -0.49213 0.48464 2 6 1 0.00000 0.00000 0.00000 0.00000 3 6 1 0.00567 -0.00482 -0.04144 0.04101 1 7 1 -0.04010 -0.03889 -0.18403 -0.18743 2 7 1 0.00000 0.00000 0.00000 0.00000 3 7 1 0.09249 0.08897 0.46524 0.47142 1 8 1 -0.04010 0.03889 -0.18403 0.18743 2 8 1 0.00000 0.00000 0.00000 0.00000 3 8 1 -0.09249 0.08897 -0.46524 0.47142 1 9 1 0.29510 0.29784 -0.00955 -0.01113 2 9 1 0.00000 0.00000 0.00000 0.00000 3 9 1 -0.62786 -0.62815 0.02456 0.03001 1 10 1 0.06758 0.05682 -0.49213 -0.48464 2 10 1 0.00000 0.00000 0.00000 0.00000 3 10 1 -0.00567 -0.00482 0.04144 0.04101 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 -- 81.4031 324.4339 541.0623 Red. masses -- 1.5177 2.6099 1.2277 Frc consts -- 0.0059 0.1619 0.2118 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 -0.01 0.00 -0.10 0.00 0.09 0.00 2 6 0.00 0.13 0.00 0.01 0.00 -0.10 0.00 0.09 0.00 3 6 0.00 -0.08 0.00 0.24 0.00 0.07 0.00 -0.05 0.00 4 6 0.00 0.08 0.00 -0.24 0.00 0.07 0.00 -0.05 0.00 5 1 0.00 0.48 0.00 -0.12 0.00 -0.04 0.00 -0.37 0.00 6 1 0.00 0.13 0.00 0.22 0.00 0.35 0.00 -0.49 0.00 7 1 0.00 0.48 0.00 -0.49 0.00 -0.03 0.00 0.35 0.00 8 1 0.00 -0.48 0.00 0.49 0.00 -0.03 0.00 0.35 0.00 9 1 0.00 -0.48 0.00 0.12 0.00 -0.04 0.00 -0.37 0.00 10 1 0.00 -0.13 0.00 -0.22 0.00 0.35 0.00 -0.49 0.00 4 5 6 ?A A1 A1 Frequencies -- 629.3274 778.0862 928.3081 Red. masses -- 2.1148 2.0078 1.3219 Frc consts -- 0.4935 0.7162 0.6712 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.17 0.00 0.21 0.00 0.00 0.03 0.00 2 6 -0.12 0.00 -0.17 0.00 -0.21 0.00 0.00 -0.03 0.00 3 6 0.08 0.00 -0.05 0.00 0.03 0.00 0.00 0.12 0.00 4 6 0.08 0.00 0.05 0.00 -0.03 0.00 0.00 -0.12 0.00 5 1 -0.02 0.00 -0.21 0.00 0.25 0.00 0.00 0.06 0.00 6 1 0.04 0.00 0.36 0.00 0.52 0.00 0.00 -0.55 0.00 7 1 0.48 0.00 0.21 0.00 0.35 0.00 0.00 0.43 0.00 8 1 0.48 0.00 -0.21 0.00 -0.35 0.00 0.00 -0.43 0.00 9 1 -0.02 0.00 0.21 0.00 -0.25 0.00 0.00 -0.06 0.00 10 1 0.04 0.00 -0.36 0.00 -0.52 0.00 0.00 0.55 0.00 7 8 9 B2 B2 A1 Frequencies -- 936.4231 988.4546 1137.9409 Red. masses -- 1.3222 2.2298 1.0526 Frc consts -- 0.6831 1.2836 0.8031 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.17 0.00 -0.07 0.00 0.04 0.00 2 6 0.00 -0.03 0.00 -0.17 0.00 -0.07 0.00 -0.04 0.00 3 6 0.00 0.11 0.00 -0.14 0.00 0.04 0.00 -0.01 0.00 4 6 0.00 0.11 0.00 0.14 0.00 0.04 0.00 0.01 0.00 5 1 0.00 0.03 0.00 -0.17 0.00 -0.09 0.00 0.56 0.00 6 1 0.00 -0.54 0.00 -0.19 0.00 0.54 0.00 -0.22 0.00 7 1 0.00 -0.44 0.00 -0.26 0.00 -0.11 0.00 -0.37 0.00 8 1 0.00 -0.44 0.00 0.26 0.00 -0.11 0.00 0.37 0.00 9 1 0.00 0.03 0.00 0.17 0.00 -0.09 0.00 -0.56 0.00 10 1 0.00 -0.54 0.00 0.19 0.00 0.54 0.00 0.22 0.00 10 11 12 B2 B2 ?A Frequencies -- 1144.4842 1194.3607 1258.5506 Red. masses -- 1.0732 1.3619 1.5456 Frc consts -- 0.8282 1.1446 1.4424 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.08 0.00 0.07 -0.08 0.00 0.06 2 6 0.00 0.05 0.00 0.08 0.00 0.07 -0.08 0.00 -0.06 3 6 0.00 0.00 0.00 -0.03 0.00 -0.07 0.12 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.00 -0.07 0.12 0.00 0.00 5 1 0.00 -0.54 0.00 0.48 0.00 -0.11 -0.34 0.00 0.06 6 1 0.00 0.25 0.00 -0.05 0.00 0.28 0.17 0.00 -0.48 7 1 0.00 -0.38 0.00 -0.34 0.00 -0.22 -0.28 0.00 -0.15 8 1 0.00 -0.38 0.00 0.34 0.00 -0.22 -0.28 0.00 0.15 9 1 0.00 -0.54 0.00 -0.48 0.00 -0.11 -0.34 0.00 -0.06 10 1 0.00 0.25 0.00 0.05 0.00 0.28 0.17 0.00 0.48 13 14 15 ?A B2 ?A Frequencies -- 1478.2964 1524.8638 1678.4996 Red. masses -- 1.4560 1.3766 1.2181 Frc consts -- 1.8747 1.8859 2.0219 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 0.09 -0.01 0.00 -0.09 -0.07 0.00 -0.07 2 6 -0.01 0.00 -0.09 0.01 0.00 -0.09 -0.07 0.00 0.07 3 6 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.02 4 6 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.02 5 1 0.47 0.00 -0.33 0.49 0.00 -0.33 0.34 0.00 -0.11 6 1 -0.01 0.00 0.02 -0.01 0.00 0.06 0.05 0.00 -0.45 7 1 -0.30 0.00 -0.24 0.29 0.00 0.22 0.37 0.00 0.14 8 1 -0.30 0.00 0.24 -0.29 0.00 0.22 0.37 0.00 -0.14 9 1 0.47 0.00 0.33 -0.49 0.00 -0.33 0.34 0.00 0.11 10 1 -0.01 0.00 -0.02 0.01 0.00 0.06 0.05 0.00 0.45 16 17 18 B2 B2 ?A Frequencies -- 1706.2644 1861.3928 1890.0603 Red. masses -- 1.5348 2.4422 2.4509 Frc consts -- 2.6326 4.9856 5.1585 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.04 0.16 0.00 0.10 0.11 0.00 0.15 2 6 -0.15 0.00 0.04 -0.16 0.00 0.10 0.11 0.00 -0.15 3 6 0.02 0.00 0.02 0.12 0.00 -0.13 -0.11 0.00 0.14 4 6 -0.02 0.00 0.02 -0.12 0.00 -0.13 -0.11 0.00 -0.14 5 1 0.26 0.00 -0.15 0.15 0.00 -0.04 -0.36 0.00 0.05 6 1 0.08 0.00 -0.51 0.09 0.00 0.39 -0.09 0.00 -0.37 7 1 -0.32 0.00 -0.11 0.49 0.00 0.09 0.40 0.00 0.04 8 1 0.32 0.00 -0.11 -0.49 0.00 0.09 0.40 0.00 -0.04 9 1 -0.26 0.00 -0.15 -0.15 0.00 -0.04 -0.36 0.00 -0.05 10 1 -0.08 0.00 -0.51 -0.09 0.00 0.39 -0.09 0.00 0.37 19 20 21 ?A B2 ?A Frequencies -- 3661.3185 3665.1608 3713.0213 Red. masses -- 1.0615 1.0605 1.0947 Frc consts -- 8.3842 8.3936 8.8922 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 0.00 -0.01 0.00 0.00 -0.02 0.00 0.06 2 6 -0.01 0.00 0.00 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 0.00 0.00 0.01 4 6 0.03 0.00 0.04 0.03 0.00 0.04 0.00 0.00 -0.01 5 1 0.05 0.00 0.11 -0.05 0.00 -0.10 0.30 0.00 0.63 6 1 -0.50 0.00 -0.05 0.50 0.00 0.05 0.07 0.00 0.01 7 1 0.18 0.00 -0.45 0.18 0.00 -0.44 -0.04 0.00 0.09 8 1 0.18 0.00 0.45 -0.18 0.00 -0.44 -0.04 0.00 -0.09 9 1 0.05 0.00 -0.11 0.05 0.00 -0.10 0.30 0.00 -0.63 10 1 -0.50 0.00 0.05 -0.50 0.00 0.05 0.07 0.00 -0.01 22 23 24 B2 ?A B2 Frequencies -- 3720.2844 3821.4263 3824.3528 Red. masses -- 1.0968 1.1196 1.1190 Frc consts -- 8.9439 9.6327 9.6426 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.06 0.00 0.04 -0.06 0.00 -0.04 4 6 0.00 0.00 -0.01 0.06 0.00 -0.04 0.06 0.00 -0.04 5 1 -0.30 0.00 -0.63 -0.01 0.00 -0.02 0.01 0.00 0.03 6 1 -0.06 0.00 0.00 -0.49 0.00 -0.04 0.48 0.00 0.04 7 1 -0.04 0.00 0.09 -0.18 0.00 0.47 -0.19 0.00 0.47 8 1 0.04 0.00 0.09 -0.18 0.00 -0.47 0.19 0.00 0.47 9 1 0.30 0.00 -0.63 -0.01 0.00 0.02 -0.01 0.00 0.03 10 1 0.06 0.00 0.00 -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 Zero-point vibrational energy 254133.3 (Joules/Mol) 60.73933 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.12 466.79 778.47 905.46 1119.49 (Kelvin) 1335.63 1347.30 1422.16 1637.24 1646.66 1718.42 1810.77 2126.94 2193.94 2414.98 2454.93 2678.13 2719.37 5267.81 5273.34 5342.20 5352.65 5498.17 5502.38 Zero-point correction= 0.096794 (Hartree/Particle) Thermal correction to Energy= 0.101436 Thermal correction to Enthalpy= 0.102380 Thermal correction to Gibbs Free Energy= 0.070386 Sum of electronic and zero-point Energies= -153.004703 Sum of electronic and thermal Energies= -153.000061 Sum of electronic and thermal Enthalpies= -152.999117 Sum of electronic and thermal Free Energies= -153.031111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.652 14.806 67.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.557 Vibrational 61.875 8.845 6.897 Vibration 1 0.600 1.962 3.857 Vibration 2 0.709 1.627 1.288 Vibration 3 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.421656D-32 -32.375042 -74.546289 Total V=0 0.140327D+13 12.147141 27.969826 Vib (Bot) 0.142230D-43 -43.847009 -100.961469 Vib (Bot) 1 0.252937D+01 0.403012 0.927970 Vib (Bot) 2 0.577874D+00 -0.238167 -0.548400 Vib (Bot) 3 0.292528D+00 -0.533833 -1.229196 Vib (V=0) 0.473341D+01 0.675174 1.554647 Vib (V=0) 1 0.307832D+01 0.488313 1.124382 Vib (V=0) 2 0.126416D+01 0.101802 0.234407 Vib (V=0) 3 0.107929D+01 0.033137 0.076300 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 high precision frequencies (CASSCF), sta te averaged orbitals, grou IR Spectrum 33 3333 11 11 11 1 111 88 7766 88 76 54 2 111 999 7 6 5 3 22 2166 96 07 27 5 943 832 7 2 4 2 8 41 0351 01 68 58 9 448 868 8 9 1 4 1 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215684 0.000000000 -0.000098045 2 6 0.000215684 0.000000000 -0.000098045 3 6 0.000079888 0.000000000 0.000065039 4 6 -0.000079888 0.000000000 0.000065039 5 1 0.000071726 0.000000000 -0.000099951 6 1 -0.000047893 0.000000000 -0.000002100 7 1 -0.000016502 0.000000000 0.000135056 8 1 0.000016502 0.000000000 0.000135056 9 1 -0.000071726 0.000000000 -0.000099951 10 1 0.000047893 0.000000000 -0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215684 RMS 0.000082741 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000216( 1) 0.000000( 11) -0.000098( 21) 2 C 0.000216( 2) 0.000000( 12) -0.000098( 22) 3 C 0.000080( 3) 0.000000( 13) 0.000065( 23) 4 C -0.000080( 4) 0.000000( 14) 0.000065( 24) 5 H 0.000072( 5) 0.000000( 15) -0.000100( 25) 6 H -0.000048( 6) 0.000000( 16) -0.000002( 26) 7 H -0.000017( 7) 0.000000( 17) 0.000135( 27) 8 H 0.000017( 8) 0.000000( 18) 0.000135( 28) 9 H -0.000072( 9) 0.000000( 19) -0.000100( 29) 10 H 0.000048( 10) 0.000000( 20) -0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000215684 RMS 0.000082741 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.809184D+00 2 0.000000D+00 0.124049D+00 3 0.642996D-01 0.000000D+00 0.100258D+01 4 -0.309146D+00 0.000000D+00 0.234410D-01 0.809184D+00 5 0.000000D+00 -0.553827D-01 0.000000D+00 0.000000D+00 0.124049D+00 6 -0.234410D-01 0.000000D+00 -0.143383D+00 -0.642996D-01 0.000000D+00 7 -0.384533D-01 0.000000D+00 0.330797D-01 -0.305128D+00 0.000000D+00 8 0.000000D+00 0.335338D-02 0.000000D+00 0.000000D+00 -0.412104D-01 9 0.227057D-01 0.000000D+00 0.164947D-01 0.199135D+00 0.000000D+00 10 -0.305128D+00 0.000000D+00 -0.220399D+00 -0.384533D-01 0.000000D+00 11 0.000000D+00 -0.412104D-01 0.000000D+00 0.000000D+00 0.335338D-02 12 -0.199135D+00 0.000000D+00 -0.470188D+00 -0.227057D-01 0.000000D+00 13 -0.124917D-01 0.000000D+00 -0.358950D-01 -0.152153D+00 0.000000D+00 14 0.000000D+00 0.146337D-02 0.000000D+00 0.000000D+00 -0.417051D-01 15 0.775626D-02 0.000000D+00 0.653099D-02 -0.151086D+00 0.000000D+00 16 0.396781D-03 0.000000D+00 0.258390D-02 -0.117984D-01 0.000000D+00 17 0.000000D+00 0.130107D-01 0.000000D+00 0.000000D+00 0.377726D-02 18 0.560060D-03 0.000000D+00 -0.496336D-02 0.381404D-01 0.000000D+00 19 0.183894D-01 0.000000D+00 -0.273428D-01 0.120049D-02 0.000000D+00 20 0.000000D+00 0.864978D-03 0.000000D+00 0.000000D+00 -0.822027D-02 21 0.159467D-01 0.000000D+00 -0.179991D-01 0.163736D-02 0.000000D+00 22 0.120049D-02 0.000000D+00 -0.198775D-02 0.183894D-01 0.000000D+00 23 0.000000D+00 -0.822027D-02 0.000000D+00 0.000000D+00 0.864978D-03 24 -0.163736D-02 0.000000D+00 0.127025D-02 -0.159467D-01 0.000000D+00 25 -0.152153D+00 0.000000D+00 0.153925D+00 -0.124917D-01 0.000000D+00 26 0.000000D+00 -0.417051D-01 0.000000D+00 0.000000D+00 0.146337D-02 27 0.151086D+00 0.000000D+00 -0.398649D+00 -0.775626D-02 0.000000D+00 28 -0.117984D-01 0.000000D+00 0.829542D-02 0.396781D-03 0.000000D+00 29 0.000000D+00 0.377726D-02 0.000000D+00 0.000000D+00 0.130107D-01 30 -0.381404D-01 0.000000D+00 0.830323D-02 -0.560060D-03 0.000000D+00 6 7 8 9 10 6 0.100258D+01 7 0.220399D+00 0.945860D+00 8 0.000000D+00 0.000000D+00 0.100218D+00 9 -0.470188D+00 -0.627776D-01 0.000000D+00 0.990878D+00 10 -0.330797D-01 0.579195D-02 0.000000D+00 -0.697633D-02 0.945860D+00 11 0.000000D+00 0.000000D+00 0.260599D-03 0.000000D+00 0.000000D+00 12 0.164947D-01 0.697633D-02 0.000000D+00 -0.616759D-02 0.627776D-01 13 -0.153925D+00 0.155877D-01 0.000000D+00 0.302508D-01 -0.565027D-02 14 0.000000D+00 0.000000D+00 0.291397D-02 0.000000D+00 0.000000D+00 15 -0.398649D+00 -0.174882D-01 0.000000D+00 -0.209388D-01 0.154252D-02 16 -0.829542D-02 -0.476559D+00 0.000000D+00 -0.382602D-01 0.536881D-03 17 0.000000D+00 0.000000D+00 -0.316288D-01 0.000000D+00 0.000000D+00 18 0.830323D-02 -0.414948D-01 0.000000D+00 -0.866733D-01 -0.343055D-03 19 0.198775D-02 -0.865251D-03 0.000000D+00 -0.972228D-03 -0.141121D+00 20 0.000000D+00 0.000000D+00 0.150157D-03 0.000000D+00 0.000000D+00 21 0.127025D-02 0.439795D-03 0.000000D+00 0.364068D-03 0.137935D+00 22 0.273428D-01 -0.141121D+00 0.000000D+00 -0.140138D+00 -0.865251D-03 23 0.000000D+00 0.000000D+00 -0.350753D-01 0.000000D+00 0.000000D+00 24 -0.179991D-01 -0.137935D+00 0.000000D+00 -0.422934D+00 -0.439795D-03 25 0.358950D-01 -0.565027D-02 0.000000D+00 -0.305885D-02 0.155877D-01 26 0.000000D+00 0.000000D+00 0.129720D-02 0.000000D+00 0.000000D+00 27 0.653099D-02 -0.154252D-02 0.000000D+00 -0.189965D-03 0.174882D-01 28 -0.258390D-02 0.536881D-03 0.000000D+00 0.916149D-04 -0.476559D+00 29 0.000000D+00 0.000000D+00 -0.278881D-03 0.000000D+00 0.000000D+00 30 -0.496336D-02 0.343055D-03 0.000000D+00 -0.644708D-03 0.414948D-01 11 12 13 14 15 11 0.100218D+00 12 0.000000D+00 0.990878D+00 13 0.000000D+00 0.305885D-02 0.154029D+00 14 0.129720D-02 0.000000D+00 0.000000D+00 0.302945D-01 15 0.000000D+00 -0.189965D-03 0.155783D+00 0.000000D+00 0.411362D+00 16 0.000000D+00 -0.916149D-04 0.185418D-02 0.000000D+00 -0.425023D-03 17 -0.278881D-03 0.000000D+00 0.000000D+00 -0.101471D-01 0.000000D+00 18 0.000000D+00 -0.644708D-03 -0.411959D-03 0.000000D+00 0.236247D-02 19 0.000000D+00 0.140138D+00 0.557064D-04 0.000000D+00 0.115718D-03 20 -0.350753D-01 0.000000D+00 0.000000D+00 0.289434D-05 0.000000D+00 21 0.000000D+00 -0.422934D+00 0.193787D-03 0.000000D+00 0.951905D-04 22 0.000000D+00 0.972228D-03 -0.355617D-02 0.000000D+00 0.305644D-02 23 0.150157D-03 0.000000D+00 0.000000D+00 0.163478D-01 0.000000D+00 24 0.000000D+00 0.364068D-03 0.301962D-02 0.000000D+00 -0.201312D-02 25 0.000000D+00 -0.302508D-01 0.275040D-02 0.000000D+00 0.599750D-03 26 0.291397D-02 0.000000D+00 0.000000D+00 -0.576855D-03 0.000000D+00 27 0.000000D+00 -0.209388D-01 -0.599750D-03 0.000000D+00 0.106448D-02 28 0.000000D+00 0.382602D-01 -0.425230D-03 0.000000D+00 0.145038D-03 29 -0.316288D-01 0.000000D+00 0.000000D+00 0.109226D-03 0.000000D+00 30 0.000000D+00 -0.866733D-01 -0.147444D-02 0.000000D+00 0.375802D-03 16 17 18 19 20 16 0.488944D+00 17 0.000000D+00 0.254887D-01 18 0.366086D-01 0.000000D+00 0.756820D-01 19 0.163885D-03 0.000000D+00 0.193922D-03 0.130852D+00 20 0.000000D+00 0.258365D-03 0.000000D+00 0.000000D+00 0.255091D-01 21 -0.139406D-04 0.000000D+00 0.181578D-03 -0.145436D+00 0.000000D+00 22 -0.300211D-02 0.000000D+00 -0.346827D-01 -0.211649D-02 0.000000D+00 23 0.000000D+00 -0.840372D-04 0.000000D+00 0.000000D+00 0.246390D-03 24 0.799372D-02 0.000000D+00 0.498649D-02 -0.310770D-03 0.000000D+00 25 -0.425230D-03 0.000000D+00 0.147444D-02 -0.355617D-02 0.000000D+00 26 0.000000D+00 0.109226D-03 0.000000D+00 0.000000D+00 0.163478D-01 27 -0.145038D-03 0.000000D+00 0.375802D-03 -0.305644D-02 0.000000D+00 28 -0.111180D-03 0.000000D+00 -0.449894D-04 -0.300211D-02 0.000000D+00 29 0.000000D+00 -0.505502D-03 0.000000D+00 0.000000D+00 -0.840372D-04 30 0.449894D-04 0.000000D+00 0.389833D-03 0.346827D-01 0.000000D+00 21 22 23 24 25 21 0.435411D+00 22 0.310770D-03 0.130852D+00 23 0.000000D+00 0.000000D+00 0.255091D-01 24 0.637576D-03 0.145436D+00 0.000000D+00 0.435411D+00 25 -0.301962D-02 0.557064D-04 0.000000D+00 -0.193787D-03 0.154029D+00 26 0.000000D+00 0.000000D+00 0.289434D-05 0.000000D+00 0.000000D+00 27 -0.201312D-02 -0.115718D-03 0.000000D+00 0.951905D-04 -0.155783D+00 28 -0.799372D-02 0.163885D-03 0.000000D+00 0.139406D-04 0.185418D-02 29 0.000000D+00 0.000000D+00 0.258365D-03 0.000000D+00 0.000000D+00 30 0.498649D-02 -0.193922D-03 0.000000D+00 0.181578D-03 0.411959D-03 26 27 28 29 30 26 0.302945D-01 27 0.000000D+00 0.411362D+00 28 0.000000D+00 0.425023D-03 0.488944D+00 29 -0.101471D-01 0.000000D+00 0.000000D+00 0.254887D-01 30 0.000000D+00 0.236247D-02 -0.366086D-01 0.000000D+00 0.756820D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.809184D+00 2 -0.309146D+00 0.809184D+00 3 -0.384533D-01 -0.305128D+00 0.945860D+00 4 -0.305128D+00 -0.384533D-01 0.579195D-02 0.945860D+00 5 -0.124917D-01 -0.152153D+00 0.155877D-01 -0.565027D-02 0.154029D+00 6 0.396781D-03 -0.117984D-01 -0.476559D+00 0.536881D-03 0.185418D-02 7 0.183894D-01 0.120049D-02 -0.865251D-03 -0.141121D+00 0.557064D-04 8 0.120049D-02 0.183894D-01 -0.141121D+00 -0.865251D-03 -0.355617D-02 9 -0.152153D+00 -0.124917D-01 -0.565027D-02 0.155877D-01 0.275040D-02 10 -0.117984D-01 0.396781D-03 0.536881D-03 -0.476559D+00 -0.425230D-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 0.642996D-01 0.234410D-01 0.330797D-01 -0.220399D+00 -0.358950D-01 22 -0.234410D-01 -0.642996D-01 0.220399D+00 -0.330797D-01 -0.153925D+00 23 0.227057D-01 0.199135D+00 -0.627776D-01 -0.697633D-02 0.302508D-01 24 -0.199135D+00 -0.227057D-01 0.697633D-02 0.627776D-01 0.305885D-02 25 0.775626D-02 -0.151086D+00 -0.174882D-01 0.154252D-02 0.155783D+00 26 0.560060D-03 0.381404D-01 -0.414948D-01 -0.343055D-03 -0.411959D-03 27 0.159467D-01 0.163736D-02 0.439795D-03 0.137935D+00 0.193787D-03 28 -0.163736D-02 -0.159467D-01 -0.137935D+00 -0.439795D-03 0.301962D-02 29 0.151086D+00 -0.775626D-02 -0.154252D-02 0.174882D-01 -0.599750D-03 30 -0.381404D-01 -0.560060D-03 0.343055D-03 0.414948D-01 -0.147444D-02 6 7 8 9 10 6 0.488944D+00 7 0.163885D-03 0.130852D+00 8 -0.300211D-02 -0.211649D-02 0.130852D+00 9 -0.425230D-03 -0.355617D-02 0.557064D-04 0.154029D+00 10 -0.111180D-03 -0.300211D-02 0.163885D-03 0.185418D-02 0.488944D+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 0.258390D-02 -0.273428D-01 -0.198775D-02 0.153925D+00 0.829542D-02 22 -0.829542D-02 0.198775D-02 0.273428D-01 0.358950D-01 -0.258390D-02 23 -0.382602D-01 -0.972228D-03 -0.140138D+00 -0.305885D-02 0.916149D-04 24 -0.916149D-04 0.140138D+00 0.972228D-03 -0.302508D-01 0.382602D-01 25 -0.425023D-03 0.115718D-03 0.305644D-02 0.599750D-03 0.145038D-03 26 0.366086D-01 0.193922D-03 -0.346827D-01 0.147444D-02 -0.449894D-04 27 -0.139406D-04 -0.145436D+00 0.310770D-03 -0.301962D-02 -0.799372D-02 28 0.799372D-02 -0.310770D-03 0.145436D+00 -0.193787D-03 0.139406D-04 29 -0.145038D-03 -0.305644D-02 -0.115718D-03 -0.155783D+00 0.425023D-03 30 0.449894D-04 0.346827D-01 -0.193922D-03 0.411959D-03 -0.366086D-01 11 12 13 14 15 11 0.124049D+00 12 -0.553827D-01 0.124049D+00 13 0.335338D-02 -0.412104D-01 0.100218D+00 14 -0.412104D-01 0.335338D-02 0.260599D-03 0.100218D+00 15 0.146337D-02 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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 --- 0.00042 0.00986 0.01761 0.03326 0.04322 Eigenvalues --- 0.06835 0.07235 0.08925 0.08991 0.09481 Eigenvalues --- 0.12849 0.14524 0.19313 0.21052 0.21600 Eigenvalues --- 0.30993 0.51385 0.67180 0.95929 1.12445 Eigenvalues --- 1.26022 1.36752 1.67703 1.78600 Angle between quadratic step and forces= 64.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000073 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 -0.00022 0.00000 -0.00032 -0.00032 1.41014 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.06460 -0.00010 0.00000 -0.00055 -0.00063 -1.06523 X2 -1.41047 0.00022 0.00000 0.00032 0.00032 -1.41014 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.06460 -0.00010 0.00000 -0.00055 -0.00063 -1.06523 X3 -2.90807 0.00008 0.00000 0.00116 0.00116 -2.90690 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.99735 0.00007 0.00000 0.00030 0.00023 0.99758 X4 2.90807 -0.00008 0.00000 -0.00116 -0.00116 2.90690 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.99735 0.00007 0.00000 0.00030 0.00023 0.99758 X5 -2.28399 0.00007 0.00000 0.00080 0.00080 -2.28319 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.91687 -0.00010 0.00000 -0.00089 -0.00097 -2.91784 X6 -4.94310 -0.00005 0.00000 0.00097 0.00097 -4.94213 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.82625 0.00000 0.00000 0.00117 0.00109 0.82734 X7 2.16153 -0.00002 0.00000 -0.00173 -0.00173 2.15980 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 2.89716 0.00014 0.00000 0.00034 0.00027 2.89743 X8 -2.16153 0.00002 0.00000 0.00173 0.00173 -2.15980 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 2.89716 0.00014 0.00000 0.00034 0.00027 2.89743 X9 2.28399 -0.00007 0.00000 -0.00080 -0.00080 2.28319 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -2.91687 -0.00010 0.00000 -0.00089 -0.00097 -2.91784 X10 4.94310 0.00005 0.00000 -0.00097 -0.00097 4.94213 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.82625 0.00000 0.00000 0.00117 0.00109 0.82734 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-4.084667D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 11:46:18 2008.