Entering Link 1 = C:\G09W\l1.exe PID= 3560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Nov-2009 ****************************************** %chk=C:\Documents and Settings\mlc107\Desktop\physical comp\2_boat_ts_optfreq5.c hk ------------------------------------- # freq rb3lyp/6-31g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ 2_boat_ts_optfreq5 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22532 1.12726 0.17874 C 0. 1.43205 -0.41462 C 1.22532 1.12726 0.17874 C 1.22532 -1.12726 0.17874 C 0. -1.43205 -0.41462 C -1.22532 -1.12726 0.17874 H -2.15231 1.33661 -0.347 H 0. 1.62862 -1.48729 H 1.30739 1.11711 1.26207 H 2.15231 1.33661 -0.347 H -1.30739 1.11711 1.26207 H 2.15231 -1.33661 -0.347 H 1.30739 -1.11711 1.26207 H 0. -1.62862 -1.48729 H -1.30739 -1.11711 1.26207 H -2.15231 -1.33661 -0.347 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225321 1.127257 0.178736 2 6 0 0.000000 1.432049 -0.414615 3 6 0 1.225321 1.127257 0.178736 4 6 0 1.225321 -1.127257 0.178736 5 6 0 0.000000 -1.432049 -0.414615 6 6 0 -1.225321 -1.127257 0.178736 7 1 0 -2.152311 1.336613 -0.346996 8 1 0 0.000000 1.628623 -1.487288 9 1 0 1.307393 1.117112 1.262069 10 1 0 2.152311 1.336613 -0.346996 11 1 0 -1.307393 1.117112 1.262069 12 1 0 2.152311 -1.336613 -0.346996 13 1 0 1.307393 -1.117112 1.262069 14 1 0 0.000000 -1.628623 -1.487288 15 1 0 -1.307393 -1.117112 1.262069 16 1 0 -2.152311 -1.336613 -0.346996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395125 0.000000 3 C 2.450642 1.395125 0.000000 4 C 3.329937 2.898883 2.254514 0.000000 5 C 2.898883 2.864098 2.898883 1.395125 0.000000 6 C 2.254514 2.898883 3.329937 2.450642 1.395125 7 H 1.086064 2.155487 3.424708 4.213721 3.507493 8 H 2.128007 1.090536 2.128007 3.445566 3.243199 9 H 2.754697 2.149356 1.086485 2.493499 3.319453 10 H 3.424708 2.155487 1.086064 2.684466 3.507493 11 H 1.086485 2.149356 2.754697 3.553230 3.319453 12 H 4.213721 3.507493 2.684466 1.086064 2.155487 13 H 3.553230 3.319453 2.493499 1.086485 2.149356 14 H 3.445566 3.243199 3.445566 2.128007 1.090536 15 H 2.493499 3.319453 3.553230 2.754697 2.149356 16 H 2.684466 3.507493 4.213721 3.424708 2.155487 6 7 8 9 10 6 C 0.000000 7 H 2.684466 0.000000 8 H 3.445566 2.453157 0.000000 9 H 3.553230 3.821887 3.087051 0.000000 10 H 4.213721 4.304622 2.453157 1.830617 0.000000 11 H 2.493499 1.830617 3.087051 2.614786 3.821887 12 H 3.424708 5.067140 3.837360 3.053480 2.673226 13 H 2.754697 4.536453 4.099671 2.234224 3.053480 14 H 2.128007 3.837360 3.257246 4.099671 3.837360 15 H 1.086485 3.053480 4.099671 3.439311 4.536453 16 H 1.086064 2.673226 3.837360 4.536453 5.067140 11 12 13 14 15 11 H 0.000000 12 H 4.536453 0.000000 13 H 3.439311 1.830617 0.000000 14 H 4.099671 2.453157 3.087051 0.000000 15 H 2.234224 3.821887 2.614786 3.087051 0.000000 16 H 3.053480 4.304622 3.821887 2.453157 1.830617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225321 1.127257 0.178736 2 6 0 0.000000 1.432049 -0.414615 3 6 0 1.225321 1.127257 0.178736 4 6 0 1.225321 -1.127257 0.178736 5 6 0 0.000000 -1.432049 -0.414615 6 6 0 -1.225321 -1.127257 0.178736 7 1 0 -2.152311 1.336613 -0.346996 8 1 0 0.000000 1.628623 -1.487288 9 1 0 1.307393 1.117112 1.262069 10 1 0 2.152311 1.336613 -0.346996 11 1 0 -1.307393 1.117112 1.262069 12 1 0 2.152311 -1.336613 -0.346996 13 1 0 1.307393 -1.117112 1.262069 14 1 0 0.000000 -1.628623 -1.487288 15 1 0 -1.307393 -1.117112 1.262069 16 1 0 -2.152311 -1.336613 -0.346996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079447 3.4899388 2.2418974 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9298366270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907223. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492914587 A.U. after 12 cycles Convg = 0.3970D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4654700. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 1.16D+02 9.13D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 3.74D+01 1.52D+00. 18 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.86D+00 3.80D-01. 18 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.49D-02 3.19D-02. 18 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 5.82D-05 1.46D-03. 18 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 8.90D-08 5.15D-05. 5 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.65D-10 1.97D-06. 3 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-13 1.19D-07. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 69.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47847 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00727 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13157 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52145 0.55828 Alpha virt. eigenvalues -- 0.57276 0.57884 0.60092 0.63295 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97686 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45770 1.67377 Alpha virt. eigenvalues -- 1.77631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074741 0.537849 -0.049776 -0.019645 -0.022451 0.107864 2 C 0.537849 4.799624 0.537849 -0.022451 -0.045332 -0.022451 3 C -0.049776 0.537849 5.074741 0.107864 -0.022451 -0.019645 4 C -0.019645 -0.022451 0.107864 5.074741 0.537849 -0.049776 5 C -0.022451 -0.045332 -0.022451 0.537849 4.799624 0.537849 6 C 0.107864 -0.022451 -0.019645 -0.049776 0.537849 5.074741 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006675 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 10 H 0.005107 -0.026520 0.364768 -0.006675 0.000285 0.000179 11 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 12 H 0.000179 0.000285 -0.006675 0.364768 -0.026520 0.005107 13 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 14 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 15 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 16 H -0.006675 0.000285 0.000179 0.005107 -0.026520 0.364768 7 8 9 10 11 12 1 C 0.364768 -0.051078 -0.008013 0.005107 0.375182 0.000179 2 C -0.026520 0.379433 -0.041022 -0.026520 -0.041022 0.000285 3 C 0.005107 -0.051078 0.375182 0.364768 -0.008013 -0.006675 4 C 0.000179 0.000263 -0.011965 -0.006675 0.000941 0.364768 5 C 0.000285 -0.000924 -0.001241 0.000285 -0.001241 -0.026520 6 C -0.006675 0.000263 0.000941 0.000179 -0.011965 0.005107 7 H 0.585591 -0.006784 -0.000001 -0.000212 -0.041679 -0.000001 8 H -0.006784 0.616134 0.005331 -0.006784 0.005331 0.000043 9 H -0.000001 0.005331 0.591993 -0.041679 0.004593 0.000704 10 H -0.000212 -0.006784 -0.041679 0.585591 -0.000001 -0.001353 11 H -0.041679 0.005331 0.004593 -0.000001 0.591993 -0.000007 12 H -0.000001 0.000043 0.000704 -0.001353 -0.000007 0.585591 13 H -0.000007 -0.000039 -0.003643 0.000704 -0.000107 -0.041679 14 H 0.000043 -0.000243 -0.000039 0.000043 -0.000039 -0.006784 15 H 0.000704 -0.000039 -0.000107 -0.000007 -0.003643 -0.000001 16 H -0.001353 0.000043 -0.000007 -0.000001 0.000704 -0.000212 13 14 15 16 1 C 0.000941 0.000263 -0.011965 -0.006675 2 C -0.001241 -0.000924 -0.001241 0.000285 3 C -0.011965 0.000263 0.000941 0.000179 4 C 0.375182 -0.051078 -0.008013 0.005107 5 C -0.041022 0.379433 -0.041022 -0.026520 6 C -0.008013 -0.051078 0.375182 0.364768 7 H -0.000007 0.000043 0.000704 -0.001353 8 H -0.000039 -0.000243 -0.000039 0.000043 9 H -0.003643 -0.000039 -0.000107 -0.000007 10 H 0.000704 0.000043 -0.000007 -0.000001 11 H -0.000107 -0.000039 -0.003643 0.000704 12 H -0.041679 -0.006784 -0.000001 -0.000212 13 H 0.591993 0.005331 0.004593 -0.000001 14 H 0.005331 0.616134 0.005331 -0.006784 15 H 0.004593 0.005331 0.591993 -0.041679 16 H -0.000001 -0.006784 -0.041679 0.585591 Mulliken atomic charges: 1 1 C -0.297292 2 C -0.026601 3 C -0.297292 4 C -0.297292 5 C -0.026601 6 C -0.297292 7 H 0.126554 8 H 0.110128 9 H 0.128974 10 H 0.126554 11 H 0.128974 12 H 0.126554 13 H 0.128974 14 H 0.110128 15 H 0.128974 16 H 0.126554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041764 2 C 0.083527 3 C -0.041764 4 C -0.041764 5 C 0.083527 6 C -0.041764 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.061234 2 C -0.111584 3 C 0.061234 4 C 0.061234 5 C -0.111584 6 C 0.061234 7 H -0.002132 8 H 0.006748 9 H -0.006685 10 H -0.002132 11 H -0.006685 12 H -0.002132 13 H -0.006685 14 H 0.006748 15 H -0.006685 16 H -0.002132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052418 2 C -0.104836 3 C 0.052418 4 C 0.052418 5 C -0.104836 6 C 0.052418 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 613.5403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6260 YY= -42.7145 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4036 YY= -4.6850 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0674 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3513 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2138 YYYY= -448.3756 ZZZZ= -95.4521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5420 XXZZ= -70.6869 YYZZ= -80.6298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.239298366270D+02 E-N=-9.907322175029D+02 KE= 2.330405113983D+02 Symmetry A1 KE= 7.503125834533D+01 Symmetry A2 KE= 3.995599921299D+01 Symmetry B1 KE= 4.148516517117D+01 Symmetry B2 KE= 7.656808866881D+01 Exact polarizability: 81.473 0.000 72.549 0.000 0.000 54.757 Approx polarizability: 141.854 0.000 121.028 0.000 0.000 78.697 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -504.3300 -13.8179 -0.0003 -0.0002 0.0006 12.9480 Low frequencies --- 20.0041 136.0769 261.3992 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9965972 4.5558886 0.6133003 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 B1 A2 A1 Frequencies -- -504.3292 136.0404 261.3992 Red. masses -- 8.9626 2.2860 6.7409 Frc consts -- 1.3431 0.0249 0.2714 IR Inten -- 1.3284 0.0000 0.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.42 -0.01 0.04 -0.01 0.16 -0.01 0.34 0.01 2 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.16 -0.02 3 6 0.03 -0.42 0.01 0.04 0.01 -0.16 0.01 0.34 0.01 4 6 0.03 0.42 0.01 -0.04 0.01 0.16 0.01 -0.34 0.01 5 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 -0.16 -0.02 6 6 0.03 -0.42 -0.01 -0.04 -0.01 -0.16 -0.01 -0.34 0.01 7 1 -0.01 0.22 -0.02 -0.04 0.04 0.33 -0.02 0.28 0.01 8 1 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.21 -0.01 9 1 0.03 0.14 0.03 0.22 0.11 -0.18 -0.02 0.13 0.01 10 1 -0.01 -0.22 0.02 -0.04 -0.04 -0.33 0.02 0.28 0.01 11 1 0.03 -0.14 -0.03 0.22 -0.11 0.18 0.02 0.13 0.01 12 1 -0.01 0.22 0.02 0.04 -0.04 0.33 0.02 -0.28 0.01 13 1 0.03 -0.14 0.03 -0.22 0.11 0.18 -0.02 -0.13 0.01 14 1 0.00 0.00 0.00 0.19 0.00 0.00 0.00 -0.21 -0.01 15 1 0.03 0.14 -0.03 -0.22 -0.11 -0.18 0.02 -0.13 0.01 16 1 -0.01 -0.22 -0.02 0.04 0.04 -0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 331.4902 381.1980 403.8277 Red. masses -- 4.3821 2.0414 2.0703 Frc consts -- 0.2837 0.1748 0.1989 IR Inten -- 0.0000 4.2720 0.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.20 -0.04 0.00 0.07 0.08 -0.03 -0.05 -0.04 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.10 3 6 0.16 0.20 0.04 0.00 0.07 0.08 0.03 -0.05 -0.04 4 6 -0.16 0.20 -0.04 0.00 0.07 -0.08 0.03 0.05 -0.04 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.10 6 6 -0.16 -0.20 0.04 0.00 0.07 -0.08 -0.03 0.05 -0.04 7 1 0.15 -0.25 -0.04 0.00 0.01 0.06 0.02 0.07 -0.09 8 1 0.16 0.00 0.00 0.00 -0.53 -0.07 0.00 0.52 0.16 9 1 0.16 0.22 0.04 -0.02 0.27 0.09 0.14 -0.20 -0.06 10 1 0.15 0.25 0.04 0.00 0.01 0.06 -0.02 0.07 -0.09 11 1 0.16 -0.22 -0.04 0.02 0.27 0.09 -0.14 -0.20 -0.06 12 1 -0.15 0.25 -0.04 0.00 0.01 -0.06 -0.02 -0.07 -0.09 13 1 -0.16 0.22 -0.04 0.02 0.27 -0.09 0.14 0.20 -0.06 14 1 -0.16 0.00 0.00 0.00 -0.53 0.07 0.00 -0.52 0.16 15 1 -0.16 -0.22 0.04 -0.02 0.27 -0.09 -0.14 0.20 -0.06 16 1 -0.15 -0.25 0.04 0.00 0.01 -0.06 0.02 -0.07 -0.09 7 8 9 B2 A1 A1 Frequencies -- 415.8815 444.9804 751.4908 Red. masses -- 1.7325 1.8170 1.3832 Frc consts -- 0.1766 0.2120 0.4602 IR Inten -- 3.1092 0.1668 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.03 -0.09 0.03 -0.03 0.03 0.00 0.01 2 6 0.00 0.02 -0.12 0.00 -0.09 0.10 0.00 0.12 0.00 3 6 -0.09 -0.01 0.03 0.09 0.03 -0.03 -0.03 0.00 0.01 4 6 0.09 -0.01 -0.03 0.09 -0.03 -0.03 -0.03 0.00 0.01 5 6 0.00 0.02 0.12 0.00 0.09 0.10 0.00 -0.12 0.00 6 6 -0.09 -0.01 -0.03 -0.09 -0.03 -0.03 0.03 0.00 0.01 7 1 -0.04 0.02 0.28 0.04 0.00 -0.26 0.02 -0.39 -0.12 8 1 0.00 0.08 -0.11 0.00 -0.23 0.07 0.00 -0.21 -0.06 9 1 -0.37 -0.07 0.06 0.35 0.09 -0.05 0.07 0.22 0.01 10 1 0.04 0.02 0.28 -0.04 0.00 -0.26 -0.02 -0.39 -0.12 11 1 0.37 -0.07 0.06 -0.35 0.09 -0.05 -0.07 0.22 0.01 12 1 -0.04 0.02 -0.28 -0.04 0.00 -0.26 -0.02 0.39 -0.12 13 1 0.37 -0.07 -0.06 0.35 -0.09 -0.05 0.07 -0.22 0.01 14 1 0.00 0.08 0.11 0.00 0.23 0.07 0.00 0.21 -0.06 15 1 -0.37 -0.07 -0.06 -0.35 -0.09 -0.05 -0.07 -0.22 0.01 16 1 0.04 0.02 -0.28 0.04 0.00 -0.26 0.02 0.39 -0.12 10 11 12 B2 B1 B1 Frequencies -- 776.0793 785.4588 842.3599 Red. masses -- 1.4130 1.0952 1.0929 Frc consts -- 0.5014 0.3981 0.4569 IR Inten -- 37.1834 1.3397 15.1762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.01 0.02 0.04 0.03 0.00 -0.02 2 6 0.00 0.12 0.01 0.01 0.00 0.00 -0.05 0.00 0.00 3 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 0.03 0.00 0.02 4 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 0.03 0.00 0.02 5 6 0.00 0.12 -0.01 0.01 0.00 0.00 -0.05 0.00 0.00 6 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 0.03 0.00 -0.02 7 1 -0.01 -0.41 -0.06 0.06 -0.28 -0.18 -0.05 -0.39 -0.02 8 1 0.00 -0.30 -0.07 -0.04 0.00 0.00 -0.05 0.00 0.00 9 1 0.02 0.14 0.02 -0.16 -0.32 -0.03 0.06 0.30 0.02 10 1 0.01 -0.41 -0.06 0.06 0.28 0.18 -0.05 0.39 0.02 11 1 -0.02 0.14 0.02 -0.16 0.32 0.03 0.06 -0.30 -0.02 12 1 -0.01 -0.41 0.06 0.06 -0.28 0.18 -0.05 -0.39 0.02 13 1 -0.02 0.14 -0.02 -0.16 0.32 -0.03 0.06 -0.30 0.02 14 1 0.00 -0.30 0.07 -0.04 0.00 0.00 -0.05 0.00 0.00 15 1 0.02 0.14 -0.02 -0.16 -0.32 0.03 0.06 0.30 -0.02 16 1 0.01 -0.41 0.06 0.06 0.28 -0.18 -0.05 0.39 -0.02 13 14 15 A2 A2 A1 Frequencies -- 857.5252 974.4757 991.8865 Red. masses -- 1.1380 1.1026 1.2403 Frc consts -- 0.4931 0.6169 0.7190 IR Inten -- 0.0000 0.0000 3.5896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.02 0.01 -0.04 -0.02 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 3 6 -0.02 0.01 0.05 -0.02 -0.01 0.04 0.02 -0.05 0.00 4 6 0.02 0.01 -0.05 0.02 -0.01 -0.04 0.02 0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 6 6 0.02 -0.01 0.05 0.02 0.01 0.04 -0.02 0.05 0.00 7 1 -0.05 0.32 0.14 -0.18 -0.16 0.19 0.02 0.34 0.07 8 1 0.08 0.00 0.00 0.23 0.00 0.00 0.00 -0.23 -0.06 9 1 0.11 0.32 0.05 0.31 -0.17 0.01 -0.02 0.31 0.01 10 1 -0.05 -0.32 -0.14 -0.18 0.16 -0.19 -0.02 0.34 0.07 11 1 0.11 -0.32 -0.05 0.31 0.17 -0.01 0.02 0.31 0.01 12 1 0.05 -0.32 0.14 0.18 0.16 0.19 -0.02 -0.34 0.07 13 1 -0.11 0.32 -0.05 -0.31 -0.17 -0.01 -0.02 -0.31 0.01 14 1 -0.08 0.00 0.00 -0.23 0.00 0.00 0.00 0.23 -0.06 15 1 -0.11 -0.32 0.05 -0.31 0.17 0.01 0.02 -0.31 0.01 16 1 0.05 0.32 -0.14 0.18 -0.16 -0.19 0.02 -0.34 0.07 16 17 18 B1 A2 B2 Frequencies -- 1002.3318 1029.7913 1030.0979 Red. masses -- 1.0975 1.2486 1.4299 Frc consts -- 0.6496 0.7801 0.8939 IR Inten -- 0.3015 0.0000 2.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 -0.01 -0.07 0.00 -0.05 0.07 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.03 3 6 -0.02 -0.01 0.04 -0.01 0.07 0.00 0.05 0.07 0.01 4 6 -0.02 0.01 0.04 0.01 0.07 0.00 -0.05 0.07 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.03 6 6 -0.02 -0.01 -0.04 0.01 -0.07 0.00 0.05 0.07 -0.01 7 1 -0.17 -0.13 0.18 0.05 0.33 0.04 -0.15 -0.34 0.04 8 1 0.26 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 0.01 9 1 0.28 -0.23 0.01 0.01 -0.36 -0.01 0.00 -0.29 0.00 10 1 -0.17 0.13 -0.18 0.05 -0.33 -0.04 0.15 -0.34 0.04 11 1 0.28 0.23 -0.01 0.01 0.36 0.01 0.00 -0.29 0.00 12 1 -0.17 -0.13 -0.18 -0.05 -0.33 0.04 -0.15 -0.34 -0.04 13 1 0.28 0.23 0.01 -0.01 -0.36 0.01 0.00 -0.29 0.00 14 1 0.26 0.00 0.00 0.01 0.00 0.00 0.00 0.16 -0.01 15 1 0.28 -0.23 -0.01 -0.01 0.36 -0.01 0.00 -0.29 0.00 16 1 -0.17 0.13 0.18 -0.05 0.33 -0.04 0.15 -0.34 -0.04 19 20 21 A1 B2 B2 Frequencies -- 1047.1682 1049.4264 1082.4634 Red. masses -- 1.4582 1.3333 1.4403 Frc consts -- 0.9421 0.8651 0.9943 IR Inten -- 0.1436 52.1553 8.6693 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.01 -0.07 -0.01 -0.03 0.09 0.04 0.00 2 6 0.00 -0.06 0.00 0.00 0.07 0.01 0.00 0.00 0.01 3 6 -0.09 -0.01 0.01 0.07 -0.01 -0.03 -0.09 0.04 0.00 4 6 -0.09 0.01 0.01 -0.07 -0.01 0.03 0.09 0.04 0.00 5 6 0.00 0.06 0.00 0.00 0.07 -0.01 0.00 0.00 -0.01 6 6 0.09 0.01 0.01 0.07 -0.01 0.03 -0.09 0.04 0.00 7 1 0.24 0.09 -0.21 -0.14 0.16 0.17 0.21 0.04 -0.19 8 1 0.00 0.37 0.08 0.00 -0.49 -0.10 0.00 -0.27 -0.03 9 1 0.08 0.23 0.00 -0.06 -0.20 -0.02 0.09 -0.34 -0.03 10 1 -0.24 0.09 -0.21 0.14 0.16 0.17 -0.21 0.04 -0.19 11 1 -0.08 0.23 0.00 0.06 -0.20 -0.02 -0.09 -0.34 -0.03 12 1 -0.24 -0.09 -0.21 -0.14 0.16 -0.17 0.21 0.04 0.19 13 1 0.08 -0.23 0.00 0.06 -0.20 0.02 -0.09 -0.34 0.03 14 1 0.00 -0.37 0.08 0.00 -0.49 0.10 0.00 -0.27 0.03 15 1 -0.08 -0.23 0.00 -0.06 -0.20 0.02 0.09 -0.34 0.03 16 1 0.24 -0.09 -0.21 0.14 0.16 -0.17 -0.21 0.04 0.19 22 23 24 A1 B2 A1 Frequencies -- 1085.6247 1300.2309 1308.3267 Red. masses -- 1.3652 2.2221 2.0811 Frc consts -- 0.9480 2.2134 2.0989 IR Inten -- 0.1026 0.8668 0.2890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 0.03 0.03 -0.09 0.03 0.02 -0.09 2 6 0.00 -0.03 -0.05 0.00 -0.05 0.18 0.00 -0.04 0.17 3 6 0.08 -0.01 0.01 -0.03 0.03 -0.09 -0.03 0.02 -0.09 4 6 0.08 0.01 0.01 0.03 0.03 0.09 -0.03 -0.02 -0.09 5 6 0.00 0.03 -0.05 0.00 -0.05 -0.18 0.00 0.04 0.17 6 6 -0.08 0.01 0.01 -0.03 0.03 0.09 0.03 -0.02 -0.09 7 1 -0.17 -0.14 0.11 -0.03 -0.11 0.01 -0.05 -0.08 0.03 8 1 0.00 0.44 0.04 0.00 -0.06 0.18 0.00 -0.04 0.18 9 1 -0.04 0.28 0.03 -0.43 0.05 -0.07 -0.41 0.15 -0.06 10 1 0.17 -0.14 0.11 0.03 -0.11 0.01 0.05 -0.08 0.03 11 1 0.04 0.28 0.03 0.43 0.05 -0.07 0.41 0.15 -0.06 12 1 0.17 0.14 0.11 -0.03 -0.11 -0.01 0.05 0.08 0.03 13 1 -0.04 -0.28 0.03 0.43 0.05 0.07 -0.41 -0.15 -0.06 14 1 0.00 -0.44 0.04 0.00 -0.06 -0.18 0.00 0.04 0.18 15 1 0.04 -0.28 0.03 -0.43 0.05 0.07 0.41 -0.15 -0.06 16 1 -0.17 0.14 0.11 0.03 -0.11 -0.01 -0.05 0.08 0.03 25 26 27 B1 A2 B1 Frequencies -- 1310.7084 1333.1686 1474.5805 Red. masses -- 1.3909 1.2552 1.3221 Frc consts -- 1.4078 1.3144 1.6938 IR Inten -- 0.3284 0.0000 6.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.04 -0.02 0.05 -0.01 0.01 -0.03 2 6 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 3 6 -0.04 -0.01 -0.05 -0.04 0.02 -0.05 -0.01 -0.01 0.03 4 6 -0.04 0.01 -0.05 0.04 0.02 0.05 -0.01 0.01 0.03 5 6 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.04 -0.01 0.05 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 7 1 -0.07 -0.06 0.06 -0.04 0.01 0.05 -0.20 -0.06 0.27 8 1 0.57 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 0.00 9 1 -0.20 0.16 -0.04 -0.19 0.03 -0.05 -0.21 -0.01 0.03 10 1 -0.07 0.06 -0.06 -0.04 -0.01 -0.05 -0.20 0.06 -0.27 11 1 -0.20 -0.16 0.04 -0.19 -0.03 0.05 -0.21 0.01 -0.03 12 1 -0.07 -0.06 -0.06 0.04 -0.01 0.05 -0.20 -0.06 -0.27 13 1 -0.20 -0.16 -0.04 0.19 0.03 0.05 -0.21 0.01 0.03 14 1 0.57 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 0.00 15 1 -0.20 0.16 0.04 0.19 -0.03 -0.05 -0.21 -0.01 -0.03 16 1 -0.07 0.06 0.06 0.04 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1484.0115 1551.7483 1565.2025 Red. masses -- 1.1799 1.3073 1.2702 Frc consts -- 1.5310 1.8547 1.8335 IR Inten -- 0.0000 0.0529 7.1106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 4 6 -0.01 0.00 -0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 7 1 -0.20 -0.03 0.31 0.16 0.03 -0.33 -0.16 -0.02 0.33 8 1 -0.25 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 -0.28 -0.04 0.03 -0.31 -0.04 0.06 0.32 0.06 -0.06 10 1 -0.20 0.03 -0.31 -0.16 0.03 -0.33 0.16 -0.02 0.33 11 1 -0.28 0.04 -0.03 0.31 -0.04 0.06 -0.32 0.06 -0.06 12 1 0.20 0.03 0.31 0.16 0.03 0.33 0.16 0.02 0.33 13 1 0.28 -0.04 -0.03 0.31 -0.04 -0.06 0.32 -0.06 -0.06 14 1 0.25 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 0.28 0.04 0.03 -0.31 -0.04 -0.06 -0.32 -0.06 -0.06 16 1 0.20 -0.03 -0.31 -0.16 0.03 0.33 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1579.7122 1640.6205 3141.0736 Red. masses -- 1.8639 3.5191 1.0824 Frc consts -- 2.7405 5.5808 6.2920 IR Inten -- 0.0355 0.0000 7.7637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 0.14 0.02 -0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 0.01 -0.06 3 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 -0.01 0.00 0.00 4 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 0.01 0.06 6 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 -0.01 0.00 0.00 7 1 0.06 -0.05 -0.26 0.02 0.01 0.19 -0.12 0.03 -0.07 8 1 -0.27 0.00 0.00 0.36 0.00 0.00 0.00 -0.12 0.66 9 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 0.05 10 1 0.06 0.05 0.26 0.02 -0.01 -0.19 0.12 0.03 -0.07 11 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 0.05 12 1 0.06 -0.05 0.26 -0.02 -0.01 0.19 -0.12 0.03 0.07 13 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 -0.05 14 1 -0.27 0.00 0.00 -0.36 0.00 0.00 0.00 -0.12 -0.66 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 -0.05 16 1 0.06 0.05 -0.26 -0.02 0.01 -0.19 0.12 0.03 0.07 34 35 36 A1 A2 B2 Frequencies -- 3144.5434 3152.0576 3155.7112 Red. masses -- 1.0843 1.0588 1.0636 Frc consts -- 6.3168 6.1981 6.2403 IR Inten -- 35.3397 0.0000 14.4229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.02 -0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.02 3 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 4 6 -0.01 0.00 0.00 0.03 0.00 0.02 -0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 6 6 0.01 0.00 0.00 0.03 0.00 -0.02 0.03 0.00 -0.02 7 1 -0.11 0.02 -0.06 0.26 -0.05 0.16 0.24 -0.05 0.15 8 1 0.00 -0.13 0.67 0.00 0.00 0.00 0.00 -0.03 0.17 9 1 0.00 0.00 0.03 0.02 -0.01 0.39 -0.02 0.01 -0.39 10 1 0.11 0.02 -0.06 0.26 0.05 -0.16 -0.24 -0.05 0.15 11 1 0.00 0.00 0.03 0.02 0.01 -0.39 0.02 0.01 -0.39 12 1 0.11 -0.02 -0.06 -0.26 0.05 0.16 0.24 -0.05 -0.15 13 1 0.00 0.00 0.03 -0.02 -0.01 -0.39 0.02 0.01 0.39 14 1 0.00 0.13 0.67 0.00 0.00 0.00 0.00 -0.03 -0.17 15 1 0.00 0.00 0.03 -0.02 0.01 0.39 -0.02 0.01 0.39 16 1 -0.11 -0.02 -0.06 -0.26 -0.05 -0.16 -0.24 -0.05 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3161.1912 3166.8524 3238.4932 Red. masses -- 1.0556 1.0612 1.1153 Frc consts -- 6.2149 6.2702 6.8915 IR Inten -- 30.2185 5.4981 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 4 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.03 0.00 0.02 0.03 0.00 -0.02 0.03 0.01 0.04 7 1 0.28 -0.06 0.17 -0.27 0.06 -0.16 0.34 -0.07 0.19 8 1 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 0.00 0.00 9 1 0.02 -0.01 0.37 0.02 -0.01 0.37 -0.03 0.01 -0.31 10 1 0.28 0.06 -0.17 0.27 0.06 -0.16 0.34 0.07 -0.19 11 1 0.02 0.01 -0.37 -0.02 -0.01 0.37 -0.03 -0.01 0.31 12 1 0.28 -0.06 -0.17 0.27 -0.06 -0.16 -0.34 0.07 0.19 13 1 0.02 0.01 0.37 0.02 0.01 0.37 0.03 0.01 0.31 14 1 0.00 0.00 0.00 0.00 -0.03 -0.13 0.00 0.00 0.00 15 1 0.02 -0.01 -0.37 -0.02 0.01 0.37 0.03 -0.01 -0.31 16 1 0.28 0.06 0.17 -0.27 -0.06 -0.16 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3240.9894 3250.0683 3255.5557 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8992 6.9315 6.9541 IR Inten -- 1.7004 16.2406 55.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 4 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 7 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.11 9 1 0.03 -0.01 0.30 0.03 -0.01 0.33 -0.03 0.01 -0.33 10 1 -0.33 -0.07 0.19 -0.32 -0.07 0.18 0.31 0.07 -0.17 11 1 -0.03 -0.01 0.30 0.03 0.01 -0.33 0.03 0.01 -0.33 12 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 13 1 -0.03 -0.01 -0.30 0.03 0.01 0.33 -0.03 -0.01 -0.33 14 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.11 15 1 0.03 -0.01 -0.30 0.03 -0.01 -0.33 0.03 -0.01 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.42919 517.12689 805.00616 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21155 0.16749 0.10759 Rotational constants (GHZ): 4.40794 3.48994 2.24190 1 imaginary frequencies ignored. Zero-point vibrational energy 371654.9 (Joules/Mol) 88.82765 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.73 376.09 476.94 548.46 581.02 (Kelvin) 598.36 640.23 1081.23 1116.60 1130.10 1211.97 1233.79 1402.05 1427.10 1442.13 1481.64 1482.08 1506.64 1509.89 1557.42 1561.97 1870.74 1882.39 1885.81 1918.13 2121.59 2135.16 2232.62 2251.97 2272.85 2360.48 4519.30 4524.29 4535.10 4540.36 4548.24 4556.39 4659.46 4663.06 4676.12 4684.01 Zero-point correction= 0.141556 (Hartree/Particle) Thermal correction to Energy= 0.147860 Thermal correction to Enthalpy= 0.148804 Thermal correction to Gibbs Free Energy= 0.112790 Sum of electronic and zero-point Energies= -234.351359 Sum of electronic and thermal Energies= -234.345055 Sum of electronic and thermal Enthalpies= -234.344111 Sum of electronic and thermal Free Energies= -234.380125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.783 24.313 75.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.258 Vibrational 91.006 18.351 11.411 Vibration 1 0.614 1.917 2.859 Vibration 2 0.669 1.743 1.652 Vibration 3 0.714 1.613 1.253 Vibration 4 0.751 1.510 1.034 Vibration 5 0.769 1.462 0.949 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.131972D-51 -51.879519 -119.457008 Total V=0 0.170420D+14 13.231520 30.466701 Vib (Bot) 0.611053D-64 -64.213921 -147.858017 Vib (Bot) 1 0.149625D+01 0.175003 0.402959 Vib (Bot) 2 0.742534D+00 -0.129284 -0.297687 Vib (Bot) 3 0.563138D+00 -0.249385 -0.574230 Vib (Bot) 4 0.473911D+00 -0.324303 -0.746735 Vib (Bot) 5 0.440127D+00 -0.356422 -0.820691 Vib (Bot) 6 0.423535D+00 -0.373110 -0.859118 Vib (Bot) 7 0.386947D+00 -0.412348 -0.949467 Vib (V=0) 0.789076D+01 0.897119 2.065693 Vib (V=0) 1 0.207758D+01 0.317557 0.731203 Vib (V=0) 2 0.139519D+01 0.144632 0.333027 Vib (V=0) 3 0.125308D+01 0.097978 0.225602 Vib (V=0) 4 0.118891D+01 0.075148 0.173034 Vib (V=0) 5 0.116612D+01 0.066742 0.153680 Vib (V=0) 6 0.115527D+01 0.062684 0.144336 Vib (V=0) 7 0.113224D+01 0.053939 0.124198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.738931D+05 4.868604 11.210375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002058 -0.000001748 0.000001549 2 6 0.000000000 0.000010046 -0.000002818 3 6 0.000002058 -0.000001748 0.000001549 4 6 0.000002058 0.000001748 0.000001549 5 6 0.000000000 -0.000010046 -0.000002818 6 6 -0.000002058 0.000001748 0.000001549 7 1 0.000001599 0.000000963 0.000000244 8 1 0.000000000 -0.000001276 0.000002191 9 1 -0.000000636 0.000002644 -0.000001480 10 1 -0.000001599 0.000000963 0.000000244 11 1 0.000000636 0.000002644 -0.000001480 12 1 -0.000001599 -0.000000963 0.000000244 13 1 -0.000000636 -0.000002644 -0.000001480 14 1 0.000000000 0.000001276 0.000002191 15 1 0.000000636 -0.000002644 -0.000001480 16 1 0.000001599 -0.000000963 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010046 RMS 0.000002589 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 --- -0.10494 0.00158 0.00997 0.01047 0.01237 Eigenvalues --- 0.01290 0.01577 0.01599 0.02801 0.02882 Eigenvalues --- 0.03166 0.03449 0.03449 0.04915 0.05240 Eigenvalues --- 0.07036 0.07206 0.07929 0.08081 0.08694 Eigenvalues --- 0.09064 0.13291 0.14749 0.16096 0.16514 Eigenvalues --- 0.16639 0.21256 0.22111 0.27972 0.29558 Eigenvalues --- 0.42334 0.48314 0.62042 0.63785 0.80554 Eigenvalues --- 0.92186 0.93379 0.94069 1.08479 1.12697 Eigenvalues --- 1.13558 1.26585 Eigenvalue 1 is -1.05D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y4 Y1 Y12 1 -0.48769 -0.48769 0.48769 0.48769 0.07312 Y7 Y10 Y16 X5 X2 1 0.07312 -0.07312 -0.07312 -0.06688 -0.06688 Angle between quadratic step and forces= 62.09 degrees. ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31552 0.00000 0.00000 0.00000 0.00000 -2.31552 Y1 2.13021 0.00000 0.00000 0.00004 0.00004 2.13025 Z1 0.33776 0.00000 0.00000 0.00000 0.00000 0.33776 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.70618 0.00001 0.00000 0.00006 0.00006 2.70624 Z2 -0.78351 0.00000 0.00000 0.00000 0.00000 -0.78351 X3 2.31552 0.00000 0.00000 0.00000 0.00000 2.31552 Y3 2.13021 0.00000 0.00000 0.00004 0.00004 2.13025 Z3 0.33776 0.00000 0.00000 0.00000 0.00000 0.33776 X4 2.31552 0.00000 0.00000 0.00000 0.00000 2.31552 Y4 -2.13021 0.00000 0.00000 -0.00004 -0.00004 -2.13025 Z4 0.33776 0.00000 0.00000 0.00000 0.00000 0.33776 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.70618 -0.00001 0.00000 -0.00006 -0.00006 -2.70624 Z5 -0.78351 0.00000 0.00000 0.00000 0.00000 -0.78351 X6 -2.31552 0.00000 0.00000 0.00000 0.00000 -2.31552 Y6 -2.13021 0.00000 0.00000 -0.00004 -0.00004 -2.13025 Z6 0.33776 0.00000 0.00000 0.00000 0.00000 0.33776 X7 -4.06728 0.00000 0.00000 0.00001 0.00001 -4.06727 Y7 2.52583 0.00000 0.00000 0.00006 0.00006 2.52589 Z7 -0.65573 0.00000 0.00000 0.00000 0.00000 -0.65573 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.07765 0.00000 0.00000 0.00003 0.00003 3.07768 Z8 -2.81057 0.00000 0.00000 0.00000 0.00000 -2.81057 X9 2.47061 0.00000 0.00000 -0.00001 -0.00001 2.47060 Y9 2.11104 0.00000 0.00000 0.00009 0.00009 2.11112 Z9 2.38496 0.00000 0.00000 0.00000 0.00000 2.38496 X10 4.06728 0.00000 0.00000 -0.00001 -0.00001 4.06727 Y10 2.52583 0.00000 0.00000 0.00006 0.00006 2.52589 Z10 -0.65573 0.00000 0.00000 0.00000 0.00000 -0.65573 X11 -2.47061 0.00000 0.00000 0.00001 0.00001 -2.47060 Y11 2.11104 0.00000 0.00000 0.00009 0.00009 2.11112 Z11 2.38496 0.00000 0.00000 0.00000 0.00000 2.38496 X12 4.06728 0.00000 0.00000 -0.00001 -0.00001 4.06727 Y12 -2.52583 0.00000 0.00000 -0.00006 -0.00006 -2.52589 Z12 -0.65573 0.00000 0.00000 0.00000 0.00000 -0.65573 X13 2.47061 0.00000 0.00000 -0.00001 -0.00001 2.47060 Y13 -2.11104 0.00000 0.00000 -0.00009 -0.00009 -2.11112 Z13 2.38496 0.00000 0.00000 0.00000 0.00000 2.38496 X14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y14 -3.07765 0.00000 0.00000 -0.00003 -0.00003 -3.07768 Z14 -2.81057 0.00000 0.00000 0.00000 0.00000 -2.81057 X15 -2.47061 0.00000 0.00000 0.00001 0.00001 -2.47060 Y15 -2.11104 0.00000 0.00000 -0.00009 -0.00009 -2.11112 Z15 2.38496 0.00000 0.00000 0.00000 0.00000 2.38496 X16 -4.06728 0.00000 0.00000 0.00001 0.00001 -4.06727 Y16 -2.52583 0.00000 0.00000 -0.00006 -0.00006 -2.52589 Z16 -0.65573 0.00000 0.00000 0.00000 0.00000 -0.65573 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.043755D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RB3LYP|6-31G|C6H10|MLC107|11-Nov-2009|0||# freq rb3lyp/6-31g geom=connectivity||2_boat_ts_optfreq5||0,1|C,-1.2253 21,1.127257,0.178736|C,0.,1.432049,-0.414615|C,1.225321,1.127257,0.178 736|C,1.225321,-1.127257,0.178736|C,0.,-1.432049,-0.414615|C,-1.225321 ,-1.127257,0.178736|H,-2.152311,1.336613,-0.346996|H,0.,1.628623,-1.48 7288|H,1.307393,1.117112,1.262069|H,2.152311,1.336613,-0.346996|H,-1.3 07393,1.117112,1.262069|H,2.152311,-1.336613,-0.346996|H,1.307393,-1.1 17112,1.262069|H,0.,-1.628623,-1.487288|H,-1.307393,-1.117112,1.262069 |H,-2.152311,-1.336613,-0.346996||Version=IA32W-G09RevA.02|State=1-A1| HF=-234.4929146|RMSD=3.970e-009|RMSF=2.589e-006|ZeroPoint=0.1415559|Th ermal=0.1478598|Dipole=0.,0.,0.0276897|DipoleDeriv=0.0610395,0.0359178 ,0.0499065,0.0201624,0.0320678,-0.069956,0.0383535,0.1193941,0.0905958 ,-0.0622828,0.,0.,0.,-0.4150367,0.0223333,0.,-0.2260536,0.1425682,0.06 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 11 10:00:18 2009.