Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/butafcfreq.com Output=/home/callan/cisbut/butafcfreq.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2204408.cx1/Gau-17857.inp -scrdir=/tmp/pbs.2204408.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 17858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 10-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/buta/butafcfreq.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 Wed Dec 10 16:39:48 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 0.7462 0. -0.56372 C -0.7462 0. -0.56372 C -1.53818 0. 0.52797 C 1.53818 0. 0.52797 H -1.20816 0. -1.54415 H -2.61519 0. 0.43793 H 1.14286 0. 1.53319 H -1.14286 0. 1.53319 H 1.20816 0. -1.54415 H 2.61519 0. 0.43793 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 10 16:39:48 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 Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746199 0.000000 -0.563715 2 6 0 -0.746199 0.000000 -0.563715 3 6 0 -1.538182 0.000000 0.527965 4 6 0 1.538182 0.000000 0.527965 5 1 0 -1.208159 0.000000 -1.544152 6 1 0 -2.615186 0.000000 0.437926 7 1 0 1.142857 0.000000 1.533190 8 1 0 -1.142857 0.000000 1.533190 9 1 0 1.208159 0.000000 -1.544152 10 1 0 2.615186 0.000000 0.437926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492398 0.000000 3 C 2.531830 1.348704 0.000000 4 C 1.348704 2.531830 3.076364 0.000000 5 H 2.186498 1.083819 2.098234 3.440357 0.000000 6 H 3.507448 2.120471 1.080761 4.154344 2.430711 7 H 2.134092 2.822329 2.863293 1.080166 3.872636 8 H 2.822329 2.134092 1.080166 2.863293 3.078035 9 H 1.083819 2.186498 3.440357 2.098234 2.416318 10 H 2.120471 3.507448 4.154344 1.080761 4.306576 6 7 8 9 10 6 H 0.000000 7 H 3.914395 0.000000 8 H 1.835036 2.285714 0.000000 9 H 4.306576 3.078035 3.872636 0.000000 10 H 5.230372 1.835036 3.914395 2.430711 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.8426600 5.6461971 4.4426894 Leave Link 202 at Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1200664354 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.878D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/buta/butafcfreq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Dec 10 16:39:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Wed Dec 10 16:39:49 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 -152.824696 ITN= 1 MaxIt= 64 E= -152.8246958781 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8246958781 DE= 1.01D-11 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -153.1014972825 ( 1) 0.9084672 ( 10) 0.2433243 ( 3)-0.2058702 ( 4)-0.1665160 ( 5)-0.1232450 ( 16)-0.0942690 ( 9)-0.0810951 ( 11)-0.0775546 ( 12)-0.0746157 ( 20) 0.0535297 ( 18)-0.0158145 ( 17)-0.0045201 ( 2) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -152.8246958781 ( 3) 0.5684426 ( 4)-0.4980948 ( 5)-0.4245142 ( 9)-0.2606829 ( 11)-0.2362993 ( 12) 0.1897486 ( 16) 0.1737839 ( 10) 0.1557078 ( 18)-0.1233673 ( 17)-0.1141653 ( 1)-0.0726657 ( 20)-0.0280269 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145248D+01 2 -0.279855D-13 0.956566D+00 3 -0.453303D+00 0.197823D-14 0.113337D+01 4 -0.588670D-13 0.369402D+00 0.506187D-13 0.457582D+00 Density Matrix for State 1 1 2 3 4 1 0.187055D+01 2 -0.133782D-13 0.181699D+01 3 0.453303D+00 0.511194D-13 0.196442D+00 4 -0.928650D-14 -0.369402D+00 -0.475760D-16 0.116018D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166152D+01 2 -0.206819D-13 0.138678D+01 3 0.433238D-10 0.265488D-13 0.664906D+00 4 -0.340768D-13 0.458326D-10 0.252856D-13 0.286800D+00 MCSCF converged. Leave Link 510 at Wed Dec 10 16:39:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Wed Dec 10 16:39:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Wed Dec 10 16:39:51 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= -0.2768014 Derivative Coupling -0.1100068714 0.0000000000 -0.0348103635 0.1100068714 0.0000000000 -0.0348103635 -0.0267721346 0.0000000000 0.0346170583 0.0267721346 0.0000000000 0.0346170583 0.0000647159 0.0000000000 -0.0000159989 0.0000012640 0.0000000000 0.0003565794 0.0001719067 0.0000000000 -0.0001472754 -0.0001719067 0.0000000000 -0.0001472754 -0.0000647159 0.0000000000 -0.0000159989 -0.0000012640 0.0000000000 0.0003565794 Unscaled Gradient Difference 0.2129979110 0.0000000000 0.1856868548 -0.2129979110 0.0000000000 0.1856868548 0.1343389910 0.0000000000 -0.1858099563 -0.1343389910 0.0000000000 -0.1858099563 -0.0015757604 0.0000000000 -0.0018225026 -0.0029560039 0.0000000000 -0.0009106900 -0.0015276562 0.0000000000 0.0028562941 0.0015276562 0.0000000000 0.0028562941 0.0015757604 0.0000000000 -0.0018225026 0.0029560039 0.0000000000 -0.0009106900 Gradient of iOther State -0.0000442494 0.0000000000 0.0000071664 0.0000442494 0.0000000000 0.0000071664 0.0000550207 0.0000000000 0.0001606005 -0.0000550207 0.0000000000 0.0001606005 -0.0000043887 0.0000000000 -0.0000571756 -0.0000053890 0.0000000000 -0.0000004305 0.0000522473 0.0000000000 -0.0001101608 -0.0000522473 0.0000000000 -0.0001101608 0.0000043887 0.0000000000 -0.0000571756 0.0000053890 0.0000000000 -0.0000004305 Gradient of iVec State. 0.2129536616 0.0000000000 0.1856940211 -0.2129536616 0.0000000000 0.1856940211 0.1343940117 0.0000000000 -0.1856493558 -0.1343940117 0.0000000000 -0.1856493558 -0.0015801490 0.0000000000 -0.0018796782 -0.0029613930 0.0000000000 -0.0009111205 -0.0014754089 0.0000000000 0.0027461333 0.0014754089 0.0000000000 0.0027461333 0.0015801490 0.0000000000 -0.0018796782 0.0029613930 0.0000000000 -0.0009111205 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:0.0305 and GrDif is:0.2649 But the length of DerCp is:0.1745 and GrDif is:0.5147 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1745) and UGrDif(L=0.5147) is 152.75 degs Angle of Force (L=0.5146) and UGrDif(L=0.5147) is 0.03 degs Angle of Force (L=0.5146) and DerCp (L=0.1745) is 152.75 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=0.5147) and DerCp (L=0.1745) is 152.75 degs Angle of UGrDif(L=0.5147) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.1745) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. -0.0000026927 0.0000000000 0.0000540566 0.0000026927 0.0000000000 0.0000540566 0.0000886673 0.0000000000 0.0001136414 -0.0000886673 0.0000000000 0.0001136414 -0.0000048268 0.0000000000 -0.0000576983 -0.0000062320 0.0000000000 -0.0000006280 0.0000518416 0.0000000000 -0.0001093717 -0.0000518416 0.0000000000 -0.0001093717 0.0000048268 0.0000000000 -0.0000576983 0.0000062320 0.0000000000 -0.0000006280 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00011 Leave Link 1003 at Wed Dec 10 16:39:52 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 4.938290 0.459864 -0.025401 0.367627 -0.025359 0.001257 2 C 0.459864 4.938290 0.367627 -0.025401 0.393494 -0.024995 3 C -0.025401 0.367627 5.022259 -0.002305 -0.028913 0.394219 4 C 0.367627 -0.025401 -0.002305 5.022259 0.001120 0.000009 5 H -0.025359 0.393494 -0.028913 0.001120 0.608761 -0.004760 6 H 0.001257 -0.024995 0.394219 0.000009 -0.004760 0.597541 7 H -0.024617 -0.003225 -0.000375 0.392518 0.000015 -0.000013 8 H -0.003225 -0.024617 0.392518 -0.000375 0.001986 -0.024021 9 H 0.393494 -0.025359 0.001120 -0.028913 -0.003602 -0.000029 10 H -0.024995 0.001257 0.000009 0.394219 -0.000029 0.000000 7 8 9 10 1 C -0.024617 -0.003225 0.393494 -0.024995 2 C -0.003225 -0.024617 -0.025359 0.001257 3 C -0.000375 0.392518 0.001120 0.000009 4 C 0.392518 -0.000375 -0.028913 0.394219 5 H 0.000015 0.001986 -0.003602 -0.000029 6 H -0.000013 -0.024021 -0.000029 0.000000 7 H 0.598390 -0.000271 0.001986 -0.024021 8 H -0.000271 0.598390 0.000015 -0.000013 9 H 0.001986 0.000015 0.608761 -0.004760 10 H -0.024021 -0.000013 -0.004760 0.597541 Mulliken atomic charges: 1 1 C -0.056934 2 C -0.056934 3 C -0.120758 4 C -0.120758 5 H 0.057286 6 H 0.060791 7 H 0.059614 8 H 0.059614 9 H 0.057286 10 H 0.060791 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000352 2 C 0.000352 3 C -0.000352 4 C -0.000352 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 306.8158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0106 Tot= 0.0106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5757 YY= -24.6364 ZZ= -23.0177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8342 YY= -1.2265 ZZ= 0.3922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9692 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2543 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3657 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5281 YYYY= -19.4306 ZZZZ= -92.7307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.2683 XXZZ= -62.7556 YYZZ= -20.8478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041200664354D+02 E-N=-1.130412208199D+03 KE= 3.053454986383D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 16:39:52 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 Wed Dec 10 16:39:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 57625 TIMES. Leave Link 702 at Wed Dec 10 16:39:53 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 Wed Dec 10 16:39:53 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 --- -756.6431 -736.1983 -655.6599 -603.6807 -459.6948 -431.2038 Low frequencies --- -324.7319 -259.8973 0.0006 ****** 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 -- -723.5723 -709.3481 -654.9685 Red. masses -- 1.7378 1.3592 1.0206 Frc consts -- 0.5361 0.4030 0.2580 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 -0.05 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 0.05 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 -- -603.6797 -340.2351 -259.8973 Red. masses -- 1.0205 2.7449 2.8990 Frc consts -- 0.2191 0.1872 0.1154 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 -- 340.8750 563.4277 581.1737 Red. masses -- 1.2703 2.6103 1.0596 Frc consts -- 0.0870 0.4882 0.2109 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 -- 964.1274 1176.3205 1239.5478 Red. masses -- 3.0920 1.2028 1.4245 Frc consts -- 1.6934 0.9806 1.2896 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 -0.09 -0.24 0.00 0.03 6 1 -0.21 0.00 0.49 -0.06 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 -0.09 -0.24 0.00 -0.03 10 1 0.21 0.00 0.49 0.06 0.00 0.38 0.15 0.00 0.49 13 14 15 ?A B2 ?A Frequencies -- 1519.4983 1558.6036 1716.2375 Red. masses -- 1.1847 1.1896 1.1409 Frc consts -- 1.6116 1.7026 1.9800 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 -0.18 0.24 0.00 0.17 0.43 0.00 0.15 8 1 -0.22 0.00 0.18 -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 -- 1757.5310 2100.9891 2185.0117 Red. masses -- 1.1617 4.1874 6.2544 Frc consts -- 2.1141 10.8904 17.5932 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 -0.02 0.17 0.00 0.23 0.32 0.00 0.22 2 6 0.07 0.00 -0.02 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 -- 3653.7731 3659.0677 3688.9946 Red. masses -- 1.0685 1.0717 1.1012 Frc consts -- 8.4042 8.4537 8.8293 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 0.19 -0.06 0.00 -0.14 0.28 0.00 0.61 6 1 -0.49 0.00 -0.04 0.51 0.00 0.04 0.11 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 -0.19 0.06 0.00 -0.14 0.28 0.00 -0.61 10 1 -0.49 0.00 0.04 -0.51 0.00 0.04 0.11 0.00 -0.01 22 23 24 B2 ?A B2 Frequencies -- 3703.5991 3793.3445 3796.4506 Red. masses -- 1.0985 1.1162 1.1146 Frc consts -- 8.8779 9.4634 9.4651 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 -0.07 0.00 -0.01 -0.49 0.00 -0.04 0.48 0.00 0.04 7 1 -0.06 0.00 0.14 -0.18 0.00 0.47 -0.19 0.00 0.47 8 1 0.06 0.00 0.14 -0.18 0.00 -0.47 0.19 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 0.07 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 -- 86.58881 319.63837 406.22718 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) 1.00029 0.27097 0.21322 Rotational constants (GHZ): 20.84266 5.64620 4.44269 6 imaginary frequencies ignored. Zero-point vibrational energy 227281.9 (Joules/Mol) 54.32169 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 490.44 810.65 836.18 1387.16 1692.46 (Kelvin) 1783.43 2186.22 2242.48 2469.28 2528.69 3022.85 3143.74 5256.96 5264.58 5307.63 5328.65 5457.77 5462.24 Zero-point correction= 0.086567 (Hartree/Particle) Thermal correction to Energy= 0.090211 Thermal correction to Enthalpy= 0.091155 Thermal correction to Gibbs Free Energy= 0.061284 Sum of electronic and zero-point Energies= -152.738129 Sum of electronic and thermal Energies= -152.734485 Sum of electronic and thermal Enthalpies= -152.733541 Sum of electronic and thermal Free Energies= -152.763412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.608 10.766 62.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.557 Vibrational 54.831 4.805 2.427 Vibration 1 0.720 1.594 1.208 Vibration 2 0.919 1.110 0.517 Vibration 3 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.647484D-28 -28.188771 -64.907044 Total V=0 0.425849D+12 11.629256 26.777351 Vib (Bot) 0.218452D-39 -39.660644 -91.322008 Vib (Bot) 1 0.544429D+00 -0.264059 -0.608017 Vib (Bot) 2 0.274930D+00 -0.560778 -1.291239 Vib (Bot) 3 0.261889D+00 -0.581883 -1.339835 Vib (V=0) 0.143675D+01 0.157383 0.362387 Vib (V=0) 1 0.123919D+01 0.093138 0.214459 Vib (V=0) 2 0.107060D+01 0.029628 0.068221 Vib (V=0) 3 0.106443D+01 0.027119 0.062443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.189785D+05 4.278261 9.851061 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 990855 8 0 51 5 1 4 7 6 86 4 634994 5 1 86 9 9 0 6 4 13 1 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.212953662 0.000000000 -0.185694021 2 6 0.212953662 0.000000000 -0.185694021 3 6 -0.134394012 0.000000000 0.185649356 4 6 0.134394012 0.000000000 0.185649356 5 1 0.001580149 0.000000000 0.001879678 6 1 0.002961393 0.000000000 0.000911120 7 1 0.001475409 0.000000000 -0.002746133 8 1 -0.001475409 0.000000000 -0.002746133 9 1 -0.001580149 0.000000000 0.001879678 10 1 -0.002961393 0.000000000 0.000911120 ------------------------------------------------------------------- Cartesian Forces: Max 0.212953662 RMS 0.093944776 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.212954( 1) 0.000000( 11) -0.185694( 21) 2 C 0.212954( 2) 0.000000( 12) -0.185694( 22) 3 C -0.134394( 3) 0.000000( 13) 0.185649( 23) 4 C 0.134394( 4) 0.000000( 14) 0.185649( 24) 5 H 0.001580( 5) 0.000000( 15) 0.001880( 25) 6 H 0.002961( 6) 0.000000( 16) 0.000911( 26) 7 H 0.001475( 7) 0.000000( 17) -0.002746( 27) 8 H -0.001475( 8) 0.000000( 18) -0.002746( 28) 9 H -0.001580( 9) 0.000000( 19) 0.001880( 29) 10 H -0.002961( 10) 0.000000( 20) 0.000911( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.212953662 RMS 0.093944776 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.912667D+00 2 0.000000D+00 -0.474077D-01 3 0.292945D+00 0.000000D+00 0.115858D+01 4 -0.396867D+00 0.000000D+00 -0.282958D-01 0.912667D+00 5 0.000000D+00 -0.277720D-01 0.000000D+00 0.000000D+00 -0.474077D-01 6 0.282958D-01 0.000000D+00 -0.154241D+00 -0.292945D+00 0.000000D+00 7 0.631745D-02 0.000000D+00 0.368945D-01 -0.371097D+00 0.000000D+00 8 0.000000D+00 -0.174083D-02 0.000000D+00 0.000000D+00 0.927867D-01 9 -0.298884D-01 0.000000D+00 0.560961D-02 0.415989D+00 0.000000D+00 10 -0.371097D+00 0.000000D+00 -0.393875D+00 0.631745D-02 0.000000D+00 11 0.000000D+00 0.927867D-01 0.000000D+00 0.000000D+00 -0.174083D-02 12 -0.415989D+00 0.000000D+00 -0.603320D+00 0.298884D-01 0.000000D+00 13 -0.105022D-01 0.000000D+00 -0.385562D-01 -0.146624D+00 0.000000D+00 14 0.000000D+00 0.268786D-03 0.000000D+00 0.000000D+00 -0.692324D-02 15 0.749849D-02 0.000000D+00 0.487466D-02 -0.140762D+00 0.000000D+00 16 0.871233D-03 0.000000D+00 0.143121D-02 -0.117408D-01 0.000000D+00 17 0.000000D+00 -0.522379D-02 0.000000D+00 0.000000D+00 -0.591666D-02 18 0.909314D-05 0.000000D+00 -0.518942D-02 0.403244D-01 0.000000D+00 19 0.159147D-01 0.000000D+00 -0.278476D-01 0.106063D-02 0.000000D+00 20 0.000000D+00 -0.203489D-02 0.000000D+00 0.000000D+00 0.396368D-02 21 0.184271D-01 0.000000D+00 -0.179800D-01 0.173557D-02 0.000000D+00 22 0.106063D-02 0.000000D+00 -0.616971D-03 0.159147D-01 0.000000D+00 23 0.000000D+00 0.396368D-02 0.000000D+00 0.000000D+00 -0.203489D-02 24 -0.173557D-02 0.000000D+00 0.149671D-02 -0.184271D-01 0.000000D+00 25 -0.146624D+00 0.000000D+00 0.148246D+00 -0.105022D-01 0.000000D+00 26 0.000000D+00 -0.692324D-02 0.000000D+00 0.000000D+00 0.268786D-03 27 0.140762D+00 0.000000D+00 -0.396606D+00 -0.749849D-02 0.000000D+00 28 -0.117408D-01 0.000000D+00 0.967622D-02 0.871233D-03 0.000000D+00 29 0.000000D+00 -0.591666D-02 0.000000D+00 0.000000D+00 -0.522379D-02 30 -0.403244D-01 0.000000D+00 0.678039D-02 -0.909314D-05 0.000000D+00 6 7 8 9 10 6 0.115858D+01 7 0.393875D+00 0.969348D+00 8 0.000000D+00 0.000000D+00 -0.130420D+00 9 -0.603320D+00 -0.242702D+00 0.000000D+00 0.112946D+01 10 -0.368945D-01 0.768015D-03 0.000000D+00 -0.125959D-02 0.969348D+00 11 0.000000D+00 0.000000D+00 -0.157941D-02 0.000000D+00 0.000000D+00 12 0.560961D-02 0.125959D-02 0.000000D+00 0.173922D-02 0.242702D+00 13 -0.148246D+00 0.128109D-01 0.000000D+00 0.310133D-01 -0.648465D-02 14 0.000000D+00 0.000000D+00 0.400855D-03 0.000000D+00 0.000000D+00 15 -0.396606D+00 -0.201196D-01 0.000000D+00 -0.230867D-01 0.724578D-03 16 -0.967622D-02 -0.472039D+00 0.000000D+00 -0.307940D-01 0.277890D-03 17 0.000000D+00 0.000000D+00 0.169636D-01 0.000000D+00 0.000000D+00 18 0.678039D-02 -0.394942D-01 0.000000D+00 -0.880306D-01 -0.331273D-03 19 0.616971D-03 -0.537629D-03 0.000000D+00 -0.613069D-03 -0.139364D+00 20 0.000000D+00 0.000000D+00 0.212746D-03 0.000000D+00 0.000000D+00 21 0.149671D-02 0.491732D-03 0.000000D+00 0.704053D-04 0.129812D+00 22 0.278476D-01 -0.139364D+00 0.000000D+00 -0.137086D+00 -0.537629D-03 23 0.000000D+00 0.000000D+00 0.168514D-01 0.000000D+00 0.000000D+00 24 -0.179800D-01 -0.129812D+00 0.000000D+00 -0.421831D+00 -0.491732D-03 25 0.385562D-01 -0.648465D-02 0.000000D+00 -0.416196D-02 0.128109D-01 26 0.000000D+00 0.000000D+00 0.678706D-02 0.000000D+00 0.000000D+00 27 0.487466D-02 -0.724578D-03 0.000000D+00 0.598646D-04 0.201196D-01 28 -0.143121D-02 0.277890D-03 0.000000D+00 -0.497376D-03 -0.472039D+00 29 0.000000D+00 0.000000D+00 -0.262421D-03 0.000000D+00 0.000000D+00 30 -0.518942D-02 0.331273D-03 0.000000D+00 -0.671991D-03 0.394942D-01 11 12 13 14 15 11 -0.130420D+00 12 0.000000D+00 0.112946D+01 13 0.000000D+00 0.416196D-02 0.150631D+00 14 0.678706D-02 0.000000D+00 0.000000D+00 0.475729D-02 15 0.000000D+00 0.598646D-04 0.150181D+00 0.000000D+00 0.411108D+00 16 0.000000D+00 0.497376D-03 0.172826D-02 0.000000D+00 -0.125120D-02 17 -0.262421D-03 0.000000D+00 0.000000D+00 0.565131D-02 0.000000D+00 18 0.000000D+00 -0.671991D-03 -0.435336D-03 0.000000D+00 0.255202D-02 19 0.000000D+00 0.137086D+00 0.271707D-03 0.000000D+00 0.349622D-03 20 0.168514D-01 0.000000D+00 0.000000D+00 -0.282766D-03 0.000000D+00 21 0.000000D+00 -0.421831D+00 0.308768D-03 0.000000D+00 0.262876D-03 22 0.000000D+00 0.613069D-03 -0.315231D-02 0.000000D+00 0.330188D-02 23 0.212746D-03 0.000000D+00 0.000000D+00 -0.680061D-02 0.000000D+00 24 0.000000D+00 0.704053D-04 0.297548D-02 0.000000D+00 -0.145235D-02 25 0.000000D+00 -0.310133D-01 0.188733D-02 0.000000D+00 -0.410106D-04 26 0.400855D-03 0.000000D+00 0.000000D+00 -0.465699D-02 0.000000D+00 27 0.000000D+00 -0.230867D-01 0.410106D-04 0.000000D+00 0.176120D-02 28 0.000000D+00 0.307940D-01 -0.566014D-03 0.000000D+00 0.118986D-03 29 0.169636D-01 0.000000D+00 0.000000D+00 0.798303D-03 0.000000D+00 30 0.000000D+00 -0.880306D-01 -0.144397D-02 0.000000D+00 0.526215D-03 16 17 18 19 20 16 0.484308D+00 17 0.000000D+00 -0.113630D-01 18 0.328790D-01 0.000000D+00 0.778840D-01 19 0.105387D-03 0.000000D+00 0.185101D-03 0.130773D+00 20 0.000000D+00 -0.925377D-04 0.000000D+00 0.000000D+00 -0.113215D-01 21 0.242570D-04 0.000000D+00 0.314418D-03 -0.140936D+00 0.000000D+00 22 -0.287266D-02 0.000000D+00 -0.346580D-01 -0.219858D-02 0.000000D+00 23 0.000000D+00 -0.588824D-03 0.000000D+00 0.000000D+00 0.933058D-04 24 0.708570D-02 0.000000D+00 0.539318D-02 -0.197310D-03 0.000000D+00 25 -0.566014D-03 0.000000D+00 0.144397D-02 -0.315231D-02 0.000000D+00 26 0.000000D+00 0.798303D-03 0.000000D+00 0.000000D+00 -0.680061D-02 27 -0.118986D-03 0.000000D+00 0.526215D-03 -0.330188D-02 0.000000D+00 28 -0.728028D-04 0.000000D+00 0.771799D-04 -0.287266D-02 0.000000D+00 29 0.000000D+00 0.340358D-04 0.000000D+00 0.000000D+00 -0.588824D-03 30 -0.771799D-04 0.000000D+00 0.441742D-03 0.346580D-01 0.000000D+00 21 22 23 24 25 21 0.433050D+00 22 0.197310D-03 0.130773D+00 23 0.000000D+00 0.000000D+00 -0.113215D-01 24 0.676413D-03 0.140936D+00 0.000000D+00 0.433050D+00 25 -0.297548D-02 0.271707D-03 0.000000D+00 -0.308768D-03 0.150631D+00 26 0.000000D+00 0.000000D+00 -0.282766D-03 0.000000D+00 0.000000D+00 27 -0.145235D-02 -0.349622D-03 0.000000D+00 0.262876D-03 -0.150181D+00 28 -0.708570D-02 0.105387D-03 0.000000D+00 -0.242570D-04 0.172826D-02 29 0.000000D+00 0.000000D+00 -0.925377D-04 0.000000D+00 0.000000D+00 30 0.539318D-02 -0.185101D-03 0.000000D+00 0.314418D-03 0.435336D-03 26 27 28 29 30 26 0.475729D-02 27 0.000000D+00 0.411108D+00 28 0.000000D+00 0.125120D-02 0.484308D+00 29 0.565131D-02 0.000000D+00 0.000000D+00 -0.113630D-01 30 0.000000D+00 0.255202D-02 -0.328790D-01 0.000000D+00 0.778840D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.912667D+00 2 -0.396867D+00 0.912667D+00 3 0.631745D-02 -0.371097D+00 0.969348D+00 4 -0.371097D+00 0.631745D-02 0.768015D-03 0.969348D+00 5 -0.105022D-01 -0.146624D+00 0.128109D-01 -0.648465D-02 0.150631D+00 6 0.871233D-03 -0.117408D-01 -0.472039D+00 0.277890D-03 0.172826D-02 7 0.159147D-01 0.106063D-02 -0.537629D-03 -0.139364D+00 0.271707D-03 8 0.106063D-02 0.159147D-01 -0.139364D+00 -0.537629D-03 -0.315231D-02 9 -0.146624D+00 -0.105022D-01 -0.648465D-02 0.128109D-01 0.188733D-02 10 -0.117408D-01 0.871233D-03 0.277890D-03 -0.472039D+00 -0.566014D-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 0.292945D+00 -0.282958D-01 0.368945D-01 -0.393875D+00 -0.385562D-01 22 0.282958D-01 -0.292945D+00 0.393875D+00 -0.368945D-01 -0.148246D+00 23 -0.298884D-01 0.415989D+00 -0.242702D+00 -0.125959D-02 0.310133D-01 24 -0.415989D+00 0.298884D-01 0.125959D-02 0.242702D+00 0.416196D-02 25 0.749849D-02 -0.140762D+00 -0.201196D-01 0.724578D-03 0.150181D+00 26 0.909314D-05 0.403244D-01 -0.394942D-01 -0.331273D-03 -0.435336D-03 27 0.184271D-01 0.173557D-02 0.491732D-03 0.129812D+00 0.308768D-03 28 -0.173557D-02 -0.184271D-01 -0.129812D+00 -0.491732D-03 0.297548D-02 29 0.140762D+00 -0.749849D-02 -0.724578D-03 0.201196D-01 0.410106D-04 30 -0.403244D-01 -0.909314D-05 0.331273D-03 0.394942D-01 -0.144397D-02 6 7 8 9 10 6 0.484308D+00 7 0.105387D-03 0.130773D+00 8 -0.287266D-02 -0.219858D-02 0.130773D+00 9 -0.566014D-03 -0.315231D-02 0.271707D-03 0.150631D+00 10 -0.728028D-04 -0.287266D-02 0.105387D-03 0.172826D-02 0.484308D+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 0.143121D-02 -0.278476D-01 -0.616971D-03 0.148246D+00 0.967622D-02 22 -0.967622D-02 0.616971D-03 0.278476D-01 0.385562D-01 -0.143121D-02 23 -0.307940D-01 -0.613069D-03 -0.137086D+00 -0.416196D-02 -0.497376D-03 24 0.497376D-03 0.137086D+00 0.613069D-03 -0.310133D-01 0.307940D-01 25 -0.125120D-02 0.349622D-03 0.330188D-02 -0.410106D-04 0.118986D-03 26 0.328790D-01 0.185101D-03 -0.346580D-01 0.144397D-02 0.771799D-04 27 0.242570D-04 -0.140936D+00 0.197310D-03 -0.297548D-02 -0.708570D-02 28 0.708570D-02 -0.197310D-03 0.140936D+00 -0.308768D-03 -0.242570D-04 29 -0.118986D-03 -0.330188D-02 -0.349622D-03 -0.150181D+00 0.125120D-02 30 -0.771799D-04 0.346580D-01 -0.185101D-03 0.435336D-03 -0.328790D-01 11 12 13 14 15 11 -0.474077D-01 12 -0.277720D-01 -0.474077D-01 13 -0.174083D-02 0.927867D-01 -0.130420D+00 14 0.927867D-01 -0.174083D-02 -0.157941D-02 -0.130420D+00 15 0.268786D-03 -0.692324D-02 0.400855D-03 0.678706D-02 0.475729D-02 16 -0.522379D-02 -0.591666D-02 0.169636D-01 -0.262421D-03 0.565131D-02 17 -0.203489D-02 0.396368D-02 0.212746D-03 0.168514D-01 -0.282766D-03 18 0.396368D-02 -0.203489D-02 0.168514D-01 0.212746D-03 -0.680061D-02 19 -0.692324D-02 0.268786D-03 0.678706D-02 0.400855D-03 -0.465699D-02 20 -0.591666D-02 -0.522379D-02 -0.262421D-03 0.169636D-01 0.798303D-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 -0.113630D-01 17 -0.925377D-04 -0.113215D-01 18 -0.588824D-03 0.933058D-04 -0.113215D-01 19 0.798303D-03 -0.680061D-02 -0.282766D-03 0.475729D-02 20 0.340358D-04 -0.588824D-03 -0.925377D-04 0.565131D-02 -0.113630D-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 0.115858D+01 22 -0.154241D+00 0.115858D+01 23 0.560961D-02 -0.603320D+00 0.112946D+01 24 -0.603320D+00 0.560961D-02 0.173922D-02 0.112946D+01 25 0.487466D-02 -0.396606D+00 -0.230867D-01 0.598646D-04 0.411108D+00 26 -0.518942D-02 0.678039D-02 -0.880306D-01 -0.671991D-03 0.255202D-02 27 -0.179800D-01 0.149671D-02 0.704053D-04 -0.421831D+00 0.262876D-03 28 0.149671D-02 -0.179800D-01 -0.421831D+00 0.704053D-04 -0.145235D-02 29 -0.396606D+00 0.487466D-02 0.598646D-04 -0.230867D-01 0.176120D-02 30 0.678039D-02 -0.518942D-02 -0.671991D-03 -0.880306D-01 0.526215D-03 26 27 28 29 30 26 0.778840D-01 27 0.314418D-03 0.433050D+00 28 0.539318D-02 0.676413D-03 0.433050D+00 29 0.526215D-03 -0.145235D-02 0.262876D-03 0.411108D+00 30 0.441742D-03 0.539318D-02 0.314418D-03 0.255202D-02 0.778840D-01 Leave Link 716 at Wed Dec 10 16:39:53 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 --- -0.15598 -0.12893 -0.01826 -0.01456 -0.00793 Eigenvalues --- -0.00275 -0.00166 0.02250 0.03612 0.06574 Eigenvalues --- 0.09275 0.09373 0.13537 0.17766 0.19865 Eigenvalues --- 0.30129 0.52562 0.68737 0.95592 1.10745 Eigenvalues --- 1.15039 1.22040 2.25981 2.36957 Eigenvalue 1 out of range, new value = 0.155979 Eigenvector: 1 X1 0.00000 Y1 0.45889 Z1 0.00000 X2 0.00000 Y2 -0.45889 Z2 0.00000 X3 0.00000 Y3 0.45425 Z3 0.00000 X4 0.00000 Y4 -0.45425 Z4 0.00000 X5 0.00000 Y5 -0.07364 Z5 0.00000 X6 0.00000 Y6 -0.23267 Z6 0.00000 X7 0.00000 Y7 0.15337 Z7 0.00000 X8 0.00000 Y8 -0.15337 Z8 0.00000 X9 0.00000 Y9 0.07364 Z9 0.00000 X10 0.00000 Y10 0.23267 Z10 0.00000 Eigenvalue 2 out of range, new value = 0.128933 Eigenvector: 1 X1 0.00000 Y1 0.28876 Z1 0.00000 X2 0.00000 Y2 0.28876 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 -0.20329 Z5 0.00000 X6 0.00000 Y6 0.21087 Z6 0.00000 X7 0.00000 Y7 0.36797 Z7 0.00000 X8 0.00000 Y8 0.36797 Z8 0.00000 X9 0.00000 Y9 -0.20329 Z9 0.00000 X10 0.00000 Y10 0.21087 Z10 0.00000 Eigenvalue 3 out of range, new value = 0.018255 Eigenvector: 1 X1 0.00000 Y1 0.13468 Z1 0.00000 X2 0.00000 Y2 0.13468 Z2 0.00000 X3 0.00000 Y3 0.06978 Z3 0.00000 X4 0.00000 Y4 0.06978 Z4 0.00000 X5 0.00000 Y5 -0.40330 Z5 0.00000 X6 0.00000 Y6 0.34468 Z6 0.00000 X7 0.00000 Y7 -0.44219 Z7 0.00000 X8 0.00000 Y8 -0.44219 Z8 0.00000 X9 0.00000 Y9 -0.40330 Z9 0.00000 X10 0.00000 Y10 0.34468 Z10 0.00000 Eigenvalue 4 out of range, new value = 0.014559 Eigenvector: 1 X1 0.00000 Y1 0.09673 Z1 0.00000 X2 0.00000 Y2 -0.09673 Z2 0.00000 X3 0.00000 Y3 -0.05407 Z3 0.00000 X4 0.00000 Y4 0.05407 Z4 0.00000 X5 0.00000 Y5 -0.26818 Z5 0.00000 X6 0.00000 Y6 0.46474 Z6 0.00000 X7 0.00000 Y7 0.44700 Z7 0.00000 X8 0.00000 Y8 -0.44700 Z8 0.00000 X9 0.00000 Y9 0.26818 Z9 0.00000 X10 0.00000 Y10 -0.46474 Z10 0.00000 Eigenvalue 5 out of range, new value = 0.007930 Eigenvector: 1 X1 0.02052 Y1 0.00000 Z1 -0.15387 X2 -0.02052 Y2 0.00000 Z2 -0.15387 X3 0.27365 Y3 0.00000 Z3 0.06893 X4 -0.27365 Y4 0.00000 Z4 0.06893 X5 -0.16465 Y5 0.00000 Z5 -0.07873 X6 0.24717 Y6 0.00000 Z6 0.30079 X7 -0.45956 Y7 0.00000 Z7 -0.01400 X8 0.45956 Y8 0.00000 Z8 -0.01400 X9 0.16465 Y9 0.00000 Z9 -0.07873 X10 -0.24717 Y10 0.00000 Z10 0.30079 Eigenvalue 6 out of range, new value = 0.002754 Eigenvector: 1 X1 0.00000 Y1 -0.33497 Z1 0.00000 X2 0.00000 Y2 0.33497 Z2 0.00000 X3 0.00000 Y3 0.08186 Z3 0.00000 X4 0.00000 Y4 -0.08186 Z4 0.00000 X5 0.00000 Y5 0.25851 Z5 0.00000 X6 0.00000 Y6 -0.25283 Z6 0.00000 X7 0.00000 Y7 0.50034 Z7 0.00000 X8 0.00000 Y8 -0.50034 Z8 0.00000 X9 0.00000 Y9 -0.25851 Z9 0.00000 X10 0.00000 Y10 0.25283 Z10 0.00000 Eigenvalue 7 out of range, new value = 0.001656 Eigenvector: 1 X1 0.00000 Y1 0.28401 Z1 0.00000 X2 0.00000 Y2 0.28401 Z2 0.00000 X3 0.00000 Y3 0.08102 Z3 0.00000 X4 0.00000 Y4 0.08102 Z4 0.00000 X5 0.00000 Y5 -0.34626 Z5 0.00000 X6 0.00000 Y6 -0.54114 Z6 0.00000 X7 0.00000 Y7 -0.00672 Z7 0.00000 X8 0.00000 Y8 -0.00672 Z8 0.00000 X9 0.00000 Y9 -0.34626 Z9 0.00000 X10 0.00000 Y10 -0.54114 Z10 0.00000 Angle between quadratic step and forces= 37.53 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.006944 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.41011 -0.21295 0.00000 -0.08315 -0.08315 1.32697 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.06527 -0.18569 0.00000 -0.11418 -0.12112 -1.18639 X2 -1.41011 0.21295 0.00000 0.08315 0.08315 -1.32697 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.06527 -0.18569 0.00000 -0.11418 -0.12112 -1.18639 X3 -2.90674 -0.13439 0.00000 -0.03981 -0.03981 -2.94655 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.99771 0.18565 0.00000 0.09023 0.08328 1.08099 X4 2.90674 0.13439 0.00000 0.03981 0.03981 2.94655 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.99771 0.18565 0.00000 0.09023 0.08328 1.08099 X5 -2.28309 0.00158 0.00000 -0.00122 -0.00122 -2.28431 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.91802 0.00188 0.00000 -0.07059 -0.07754 -2.99556 X6 -4.94199 0.00296 0.00000 -0.03247 -0.03247 -4.97446 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.82756 0.00091 0.00000 0.05909 0.05215 0.87971 X7 2.15969 0.00148 0.00000 0.00664 0.00664 2.16632 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 2.89731 -0.00275 0.00000 0.07017 0.06323 2.96054 X8 -2.15969 -0.00148 0.00000 -0.00664 -0.00664 -2.16632 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 2.89731 -0.00275 0.00000 0.07017 0.06323 2.96054 X9 2.28309 -0.00158 0.00000 0.00122 0.00122 2.28431 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -2.91802 0.00188 0.00000 -0.07059 -0.07754 -2.99556 X10 4.94199 -0.00296 0.00000 0.03247 0.03247 4.97446 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.82756 0.00091 0.00000 0.05909 0.05215 0.87971 Item Value Threshold Converged? Maximum Force 0.212954 0.000450 NO RMS Force 0.093945 0.000300 NO Maximum Displacement 0.121123 0.001800 NO RMS Displacement 0.054120 0.001200 NO Predicted change in Energy=-6.066534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Dec 10 16:39:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-5-7\Freq\CASSCF\STO-3G\C4H6\CALLAN\10-Dec-2008\0\\#p CA S(4,4,nroot=2) STO-3G nosymm freq guess=read IOP(5/17=41000200,10/10=7 00007)\\cis butadiene FC point frequencies (CASSCF), state averaged or bitals.\\0,1\C,0.746199,0.,-0.563715\C,-0.746199,0.,-0.563715\C,-1.538 182,0.,0.527965\C,1.538182,0.,0.527965\H,-1.208159,0.,-1.544152\H,-2.6 15186,0.,0.437926\H,1.142857,0.,1.53319\H,-1.142857,0.,1.53319\H,1.208 159,0.,-1.544152\H,2.615186,0.,0.437926\\Version=AM64L-G03RevD.02\HF=- 152.8246959\RMSD=0.000e+00\RMSF=9.394e-02\ZeroPoint=0.0865671\Thermal= 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 10 16:39:53 2008.