Entering Link 1 = C:\G09W\l1.exe PID= 2492. 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 14-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Diels Alder\Input\Diels alder of Cis butadiene and ethene\Method 2\DA_TS_OPT.chk ---------------------------------------- # opt=(calcall,ts) am1 geom=connectivity ---------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------- DA_TS_OPT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45578 -0.69147 -0.25219 H -2.00085 -1.24149 0.52937 C -1.45578 0.69142 -0.25212 H -2.00087 1.24135 0.52949 H -1.29975 1.24148 -1.19139 H -1.29972 -1.24143 -1.19151 C 1.25471 0.69876 -0.2868 H 1.84237 1.22267 -1.05767 C 0.38375 1.41429 0.51249 H 0.27232 2.49827 0.37059 H 0.08948 1.04728 1.50767 C 1.25475 -0.69874 -0.28678 H 1.84245 -1.22264 -1.05761 C 0.3838 -1.41427 0.51252 H 0.2724 -2.49825 0.37065 H 0.08946 -1.04722 1.50767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7108 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5766 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3688 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.391 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(3,7) 2.7107 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.5766 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.3688 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.3909 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.4015 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.4016 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.3818 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.3975 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.1008 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.3818 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9928 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.2835 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0122 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9919 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0126 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.2832 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 119.6459 calculate D2E/DX2 analytically ! ! A8 A(8,7,12) 118.3905 calculate D2E/DX2 analytically ! ! A9 A(9,7,12) 121.1864 calculate D2E/DX2 analytically ! ! A10 A(7,9,10) 120.0008 calculate D2E/DX2 analytically ! ! A11 A(7,9,11) 121.2521 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 114.7417 calculate D2E/DX2 analytically ! ! A13 A(7,12,13) 118.3907 calculate D2E/DX2 analytically ! ! A14 A(7,12,14) 121.1857 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.6462 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0013 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.2525 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7418 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -154.5396 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 154.5401 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0012 calculate D2E/DX2 analytically ! ! D5 D(8,7,9,10) 0.634 calculate D2E/DX2 analytically ! ! D6 D(8,7,9,11) -155.6706 calculate D2E/DX2 analytically ! ! D7 D(12,7,9,10) -169.1061 calculate D2E/DX2 analytically ! ! D8 D(12,7,9,11) 34.5892 calculate D2E/DX2 analytically ! ! D9 D(8,7,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(8,7,12,14) -169.8636 calculate D2E/DX2 analytically ! ! D11 D(9,7,12,13) 169.866 calculate D2E/DX2 analytically ! ! D12 D(9,7,12,14) 0.0018 calculate D2E/DX2 analytically ! ! D13 D(7,12,14,15) 169.1043 calculate D2E/DX2 analytically ! ! D14 D(7,12,14,16) -34.5883 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.6347 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 155.6728 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455775 -0.691467 -0.252185 2 1 0 -2.000851 -1.241491 0.529370 3 6 0 -1.455778 0.691418 -0.252120 4 1 0 -2.000874 1.241354 0.529492 5 1 0 -1.299746 1.241478 -1.191395 6 1 0 -1.299721 -1.241431 -1.191513 7 6 0 1.254707 0.698765 -0.286803 8 1 0 1.842375 1.222672 -1.057667 9 6 0 0.383750 1.414292 0.512490 10 1 0 0.272317 2.498266 0.370592 11 1 0 0.089476 1.047276 1.507670 12 6 0 1.254748 -0.698738 -0.286778 13 1 0 1.842453 -1.222642 -1.057614 14 6 0 0.383801 -1.414272 0.512520 15 1 0 0.272397 -2.498252 0.370654 16 1 0 0.089462 -1.047224 1.507669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100211 0.000000 3 C 1.382885 2.154987 0.000000 4 H 2.154982 2.482845 1.100217 0.000000 5 H 2.154701 3.101244 1.099613 1.858233 0.000000 6 H 1.099614 1.858231 2.154697 3.101241 2.482909 7 C 3.046417 3.876776 2.710717 3.399934 2.763703 8 H 3.897502 4.833339 3.436415 4.158122 3.145022 9 C 2.898759 3.569285 2.119207 2.390947 2.401509 10 H 3.680836 4.379303 2.576584 2.602398 2.547686 11 H 2.916868 3.250383 2.368819 2.316044 3.041809 12 C 2.710754 3.399942 3.046422 3.876768 3.332898 13 H 3.436448 4.158108 3.897534 4.833357 3.995397 14 C 2.119260 2.390963 2.898733 3.569217 3.576404 15 H 2.576622 2.602364 3.680819 4.379228 4.347092 16 H 2.368841 2.316078 2.916762 3.250218 3.801710 6 7 8 9 10 6 H 0.000000 7 C 3.332861 0.000000 8 H 3.995307 1.101845 0.000000 9 C 3.576390 1.381816 2.151673 0.000000 10 H 4.347046 2.153012 2.476317 1.098887 0.000000 11 H 3.801793 2.167800 3.111972 1.100764 1.852498 12 C 2.763761 1.397502 2.152066 2.421231 3.408539 13 H 3.145082 2.152068 2.445313 3.398008 4.283720 14 C 2.401634 2.421223 3.397998 2.828564 3.916698 15 H 2.547846 3.408533 4.283713 3.916697 4.996518 16 H 3.041895 2.761594 3.847866 2.671338 3.727851 11 12 13 14 15 11 H 0.000000 12 C 2.761605 0.000000 13 H 3.847874 1.101845 0.000000 14 C 2.671360 1.381816 2.151676 0.000000 15 H 3.727872 2.153017 2.476329 1.098885 0.000000 16 H 2.094499 2.167804 3.111981 1.100764 1.852498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455775 -0.691467 -0.252185 2 1 0 -2.000851 -1.241491 0.529370 3 6 0 -1.455778 0.691418 -0.252120 4 1 0 -2.000874 1.241354 0.529492 5 1 0 -1.299746 1.241478 -1.191395 6 1 0 -1.299721 -1.241431 -1.191513 7 6 0 1.254707 0.698765 -0.286803 8 1 0 1.842375 1.222672 -1.057667 9 6 0 0.383750 1.414292 0.512490 10 1 0 0.272317 2.498266 0.370592 11 1 0 0.089476 1.047276 1.507670 12 6 0 1.254748 -0.698738 -0.286778 13 1 0 1.842453 -1.222641 -1.057614 14 6 0 0.383801 -1.414272 0.512520 15 1 0 0.272397 -2.498252 0.370654 16 1 0 0.089462 -1.047224 1.507669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759392 3.8593645 2.4546522 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2037601759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654729939 A.U. after 14 cycles Convg = 0.6422D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36481 -1.17077 -1.10556 -0.89141 -0.80924 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58401 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03380 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212175 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212172 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891988 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891988 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169116 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897608 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890064 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878539 0.000000 0.000000 0.000000 14 C 0.000000 4.169119 0.000000 0.000000 15 H 0.000000 0.000000 0.897608 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken atomic charges: 1 1 C -0.212175 2 H 0.104637 3 C -0.212172 4 H 0.104635 5 H 0.108012 6 H 0.108012 7 C -0.165147 8 H 0.121460 9 C -0.169116 10 H 0.102392 11 H 0.109936 12 C -0.165144 13 H 0.121461 14 C -0.169119 15 H 0.102392 16 H 0.109936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000474 3 C 0.000475 7 C -0.043687 9 C 0.043211 12 C -0.043682 14 C 0.043209 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129209 2 H 0.064695 3 C -0.129216 4 H 0.064691 5 H 0.052452 6 H 0.052452 7 C -0.169023 8 H 0.101512 9 C -0.032720 10 H 0.067365 11 H 0.044914 12 C -0.169020 13 H 0.101514 14 C -0.032723 15 H 0.067364 16 H 0.044913 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012062 2 H 0.000000 3 C -0.012073 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067511 8 H 0.000000 9 C 0.079559 10 H 0.000000 11 H 0.000000 12 C -0.067507 13 H 0.000000 14 C 0.079555 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5456 Y= 0.0000 Z= 0.1269 Tot= 0.5602 N-N= 1.422037601759D+02 E-N=-2.092255336980D+02 KE=-5.255028916200D+01 Exact polarizability: 66.734 0.000 74.362 -8.402 0.000 41.032 Approx polarizability: 55.320 0.000 63.271 -7.310 0.000 28.369 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029626 0.000015316 0.000001851 2 1 -0.000000203 -0.000002172 -0.000000015 3 6 -0.000037221 -0.000012464 0.000001937 4 1 0.000001327 0.000001050 -0.000002012 5 1 -0.000027511 0.000004689 -0.000024106 6 1 -0.000024320 -0.000005427 -0.000021197 7 6 0.000041067 0.000001103 0.000000373 8 1 0.000000578 0.000000684 0.000001743 9 6 0.000020926 0.000014070 0.000022907 10 1 -0.000001799 0.000000447 -0.000001304 11 1 0.000001933 0.000000279 -0.000000242 12 6 0.000034921 -0.000001197 0.000000954 13 1 0.000000524 -0.000000701 0.000002067 14 6 0.000018344 -0.000014538 0.000019021 15 1 -0.000001039 -0.000000780 -0.000001313 16 1 0.000002101 -0.000000359 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041067 RMS 0.000014512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035451 RMS 0.000009692 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07093 0.00771 0.01256 0.01353 0.01741 Eigenvalues --- 0.01985 0.02158 0.02335 0.02496 0.02621 Eigenvalues --- 0.02687 0.02792 0.02956 0.02983 0.03293 Eigenvalues --- 0.07577 0.09232 0.09528 0.09795 0.10048 Eigenvalues --- 0.11310 0.11643 0.12163 0.12469 0.12649 Eigenvalues --- 0.13735 0.15641 0.18332 0.33637 0.34133 Eigenvalues --- 0.34512 0.34711 0.34940 0.35751 0.35862 Eigenvalues --- 0.36330 0.36461 0.37682 0.43894 0.64237 Eigenvalues --- 0.66711 0.747921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R5 D2 D3 D6 1 0.40198 0.40194 -0.29841 0.29841 -0.20858 D16 D8 D14 R13 R6 1 0.20857 -0.20567 0.20566 0.20160 0.20156 RFO step: Lambda0=4.318710188D-09 Lambda=-1.74337101D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051131 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R2 2.61327 0.00000 0.00000 0.00005 0.00005 2.61333 R3 2.07797 0.00000 0.00000 0.00004 0.00004 2.07801 R4 5.12258 0.00003 0.00000 0.00108 0.00108 5.12366 R5 4.00482 0.00001 0.00000 0.00001 0.00001 4.00483 R6 4.86911 0.00001 0.00000 -0.00020 -0.00020 4.86891 R7 4.47646 -0.00001 0.00000 -0.00018 -0.00018 4.47628 R8 4.51826 -0.00001 0.00000 -0.00023 -0.00023 4.51803 R9 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R10 2.07797 0.00000 0.00000 0.00004 0.00004 2.07801 R11 5.12251 0.00004 0.00000 0.00115 0.00115 5.12366 R12 4.00472 0.00001 0.00000 0.00011 0.00011 4.00483 R13 4.86904 0.00001 0.00000 -0.00013 -0.00013 4.86891 R14 4.47642 -0.00001 0.00000 -0.00014 -0.00014 4.47628 R15 4.51823 -0.00001 0.00000 -0.00020 -0.00020 4.51803 R16 4.53819 0.00003 0.00000 0.00121 0.00121 4.53940 R17 4.53843 0.00003 0.00000 0.00097 0.00097 4.53940 R18 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R19 2.61125 0.00001 0.00000 0.00009 0.00009 2.61134 R20 2.64090 0.00001 0.00000 -0.00005 -0.00005 2.64085 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R22 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R23 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R24 2.61125 0.00000 0.00000 0.00008 0.00008 2.61134 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R26 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 A1 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09424 A2 2.01208 -0.00001 0.00000 -0.00008 -0.00008 2.01199 A3 2.09461 0.00001 0.00000 -0.00005 -0.00005 2.09455 A4 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09424 A5 2.09461 0.00001 0.00000 -0.00006 -0.00006 2.09455 A6 2.01207 -0.00001 0.00000 -0.00008 -0.00008 2.01199 A7 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A8 2.06630 0.00000 0.00000 0.00004 0.00004 2.06635 A9 2.11510 0.00000 0.00000 -0.00004 -0.00004 2.11507 A10 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A11 2.11625 0.00000 0.00000 -0.00010 -0.00010 2.11615 A12 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A13 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A14 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A15 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A16 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A17 2.11626 0.00000 0.00000 -0.00011 -0.00011 2.11615 A18 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.69723 0.00001 0.00000 0.00043 0.00043 -2.69679 D3 2.69723 -0.00001 0.00000 -0.00044 -0.00044 2.69679 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.01107 0.00000 0.00000 0.00016 0.00016 0.01123 D6 -2.71697 0.00000 0.00000 0.00045 0.00045 -2.71651 D7 -2.95146 0.00001 0.00000 0.00020 0.00020 -2.95126 D8 0.60370 0.00001 0.00000 0.00049 0.00049 0.60419 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D11 2.96472 -0.00001 0.00000 -0.00006 -0.00006 2.96467 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 2.95143 -0.00001 0.00000 -0.00017 -0.00017 2.95126 D14 -0.60368 -0.00001 0.00000 -0.00051 -0.00051 -0.60419 D15 -0.01108 0.00000 0.00000 -0.00015 -0.00015 -0.01123 D16 2.71700 0.00000 0.00000 -0.00049 -0.00049 2.71651 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-8.500920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7108 -DE/DX = 0.0 ! ! R5 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5766 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3688 -DE/DX = 0.0 ! ! R8 R(2,14) 2.391 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R11 R(3,7) 2.7107 -DE/DX = 0.0 ! ! R12 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R13 R(3,10) 2.5766 -DE/DX = 0.0 ! ! R14 R(3,11) 2.3688 -DE/DX = 0.0 ! ! R15 R(4,9) 2.3909 -DE/DX = 0.0 ! ! R16 R(5,9) 2.4015 -DE/DX = 0.0 ! ! R17 R(6,14) 2.4016 -DE/DX = 0.0 ! ! R18 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R19 R(7,9) 1.3818 -DE/DX = 0.0 ! ! R20 R(7,12) 1.3975 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R22 R(9,11) 1.1008 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R24 R(12,14) 1.3818 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9928 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.2835 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.0122 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9919 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.0126 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.2832 -DE/DX = 0.0 ! ! A7 A(8,7,9) 119.6459 -DE/DX = 0.0 ! ! A8 A(8,7,12) 118.3905 -DE/DX = 0.0 ! ! A9 A(9,7,12) 121.1864 -DE/DX = 0.0 ! ! A10 A(7,9,10) 120.0008 -DE/DX = 0.0 ! ! A11 A(7,9,11) 121.2521 -DE/DX = 0.0 ! ! A12 A(10,9,11) 114.7417 -DE/DX = 0.0 ! ! A13 A(7,12,13) 118.3907 -DE/DX = 0.0 ! ! A14 A(7,12,14) 121.1857 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.6462 -DE/DX = 0.0 ! ! A16 A(12,14,15) 120.0013 -DE/DX = 0.0 ! ! A17 A(12,14,16) 121.2525 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7418 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -154.5396 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 154.5401 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0012 -DE/DX = 0.0 ! ! D5 D(8,7,9,10) 0.634 -DE/DX = 0.0 ! ! D6 D(8,7,9,11) -155.6706 -DE/DX = 0.0 ! ! D7 D(12,7,9,10) -169.1061 -DE/DX = 0.0 ! ! D8 D(12,7,9,11) 34.5892 -DE/DX = 0.0 ! ! D9 D(8,7,12,13) 0.0006 -DE/DX = 0.0 ! ! D10 D(8,7,12,14) -169.8636 -DE/DX = 0.0 ! ! D11 D(9,7,12,13) 169.866 -DE/DX = 0.0 ! ! D12 D(9,7,12,14) 0.0018 -DE/DX = 0.0 ! ! D13 D(7,12,14,15) 169.1043 -DE/DX = 0.0 ! ! D14 D(7,12,14,16) -34.5883 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -0.6347 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 155.6728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455775 -0.691467 -0.252185 2 1 0 -2.000851 -1.241491 0.529370 3 6 0 -1.455778 0.691418 -0.252120 4 1 0 -2.000874 1.241354 0.529492 5 1 0 -1.299746 1.241478 -1.191395 6 1 0 -1.299721 -1.241431 -1.191513 7 6 0 1.254707 0.698765 -0.286803 8 1 0 1.842375 1.222672 -1.057667 9 6 0 0.383750 1.414292 0.512490 10 1 0 0.272317 2.498266 0.370592 11 1 0 0.089476 1.047276 1.507670 12 6 0 1.254748 -0.698738 -0.286778 13 1 0 1.842453 -1.222642 -1.057614 14 6 0 0.383801 -1.414272 0.512520 15 1 0 0.272397 -2.498252 0.370654 16 1 0 0.089462 -1.047224 1.507669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100211 0.000000 3 C 1.382885 2.154987 0.000000 4 H 2.154982 2.482845 1.100217 0.000000 5 H 2.154701 3.101244 1.099613 1.858233 0.000000 6 H 1.099614 1.858231 2.154697 3.101241 2.482909 7 C 3.046417 3.876776 2.710717 3.399934 2.763703 8 H 3.897502 4.833339 3.436415 4.158122 3.145022 9 C 2.898759 3.569285 2.119207 2.390947 2.401509 10 H 3.680836 4.379303 2.576584 2.602398 2.547686 11 H 2.916868 3.250383 2.368819 2.316044 3.041809 12 C 2.710754 3.399942 3.046422 3.876768 3.332898 13 H 3.436448 4.158108 3.897534 4.833357 3.995397 14 C 2.119260 2.390963 2.898733 3.569217 3.576404 15 H 2.576622 2.602364 3.680819 4.379228 4.347092 16 H 2.368841 2.316078 2.916762 3.250218 3.801710 6 7 8 9 10 6 H 0.000000 7 C 3.332861 0.000000 8 H 3.995307 1.101845 0.000000 9 C 3.576390 1.381816 2.151673 0.000000 10 H 4.347046 2.153012 2.476317 1.098887 0.000000 11 H 3.801793 2.167800 3.111972 1.100764 1.852498 12 C 2.763761 1.397502 2.152066 2.421231 3.408539 13 H 3.145082 2.152068 2.445313 3.398008 4.283720 14 C 2.401634 2.421223 3.397998 2.828564 3.916698 15 H 2.547846 3.408533 4.283713 3.916697 4.996518 16 H 3.041895 2.761594 3.847866 2.671338 3.727851 11 12 13 14 15 11 H 0.000000 12 C 2.761605 0.000000 13 H 3.847874 1.101845 0.000000 14 C 2.671360 1.381816 2.151676 0.000000 15 H 3.727872 2.153017 2.476329 1.098885 0.000000 16 H 2.094499 2.167804 3.111981 1.100764 1.852498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455775 -0.691467 -0.252185 2 1 0 -2.000851 -1.241491 0.529370 3 6 0 -1.455778 0.691418 -0.252120 4 1 0 -2.000874 1.241354 0.529492 5 1 0 -1.299746 1.241478 -1.191395 6 1 0 -1.299721 -1.241431 -1.191513 7 6 0 1.254707 0.698765 -0.286803 8 1 0 1.842375 1.222672 -1.057667 9 6 0 0.383750 1.414292 0.512490 10 1 0 0.272317 2.498266 0.370592 11 1 0 0.089476 1.047276 1.507670 12 6 0 1.254748 -0.698738 -0.286778 13 1 0 1.842453 -1.222641 -1.057614 14 6 0 0.383801 -1.414272 0.512520 15 1 0 0.272397 -2.498252 0.370654 16 1 0 0.089462 -1.047224 1.507669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759392 3.8593645 2.4546522 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -955.9234 -5.7155 -5.3264 -2.1082 -0.0032 0.0155 Low frequencies --- 0.0253 147.1150 246.6033 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3322811 1.4075046 1.2375525 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 A A A Frequencies -- -955.9234 147.1149 246.6033 Red. masses -- 6.2272 1.9527 4.8555 Frc consts -- 3.3526 0.0249 0.1740 IR Inten -- 5.6681 0.2697 0.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 2 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 3 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 4 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 5 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 6 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 7 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 8 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 9 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 10 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 11 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 12 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 13 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 14 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 15 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 16 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.4755 389.6569 422.0791 Red. masses -- 2.8228 2.8262 2.0633 Frc consts -- 0.1235 0.2528 0.2166 IR Inten -- 0.4671 0.0428 2.5005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 2 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 3 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 4 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 5 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 6 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 7 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 8 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 9 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 10 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 11 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 12 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 13 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 14 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 15 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.1100 629.6234 685.4895 Red. masses -- 3.5589 2.0824 1.0989 Frc consts -- 0.5371 0.4864 0.3042 IR Inten -- 0.8528 0.5536 1.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 2 1 0.24 0.03 0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 3 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 4 1 -0.25 0.03 -0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 5 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 6 1 0.24 0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 7 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 8 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 9 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 10 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 11 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 12 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 13 1 0.25 -0.06 0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 14 6 -0.13 0.00 -0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 16 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4235 816.7270 876.2963 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2621 0.3690 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 2 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 3 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 4 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 5 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 6 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 7 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 8 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 9 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.03 0.01 -0.01 12 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 13 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.2741 923.2272 938.5735 Red. masses -- 1.2148 1.1522 1.0717 Frc consts -- 0.6009 0.5786 0.5563 IR Inten -- 2.2373 29.2651 0.9560 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 2 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 3 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 4 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 5 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 6 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 7 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 8 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 9 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 10 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 11 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 12 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 13 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 14 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 15 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3607 992.4901 1046.3469 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6353 2.4806 1.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 2 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 4 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 5 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 6 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 7 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 8 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 9 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 10 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 11 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 12 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 13 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 14 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4947 1100.6602 1101.1212 Red. masses -- 1.5755 1.2071 1.3598 Frc consts -- 1.0998 0.8616 0.9714 IR Inten -- 0.1028 35.3114 0.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 2 1 0.12 -0.04 0.06 0.32 -0.09 0.16 -0.27 0.10 -0.13 3 6 0.04 0.01 0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 4 1 -0.12 -0.04 -0.06 0.30 0.09 0.15 0.28 0.10 0.14 5 1 -0.20 -0.01 -0.04 0.34 0.11 0.11 0.31 0.04 0.08 6 1 0.20 -0.01 0.04 0.36 -0.11 0.11 -0.30 0.04 -0.07 7 6 0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 8 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 9 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 10 1 0.21 -0.11 -0.36 0.26 0.04 0.12 0.39 0.00 -0.01 11 1 -0.37 0.22 0.02 0.33 0.05 0.10 0.25 0.19 0.15 12 6 -0.01 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 13 1 -0.01 0.21 -0.02 -0.01 0.04 -0.01 0.00 0.14 -0.04 14 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 15 1 -0.21 -0.11 0.36 0.27 -0.04 0.12 -0.38 0.00 0.02 16 1 0.37 0.22 -0.02 0.34 -0.05 0.11 -0.23 0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6227 1208.3323 1268.0370 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0811 0.2407 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 3 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 5 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 6 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 8 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 9 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 10 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 11 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 12 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 16 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7234 1370.8885 1393.0847 Red. masses -- 1.1957 1.2495 1.1026 Frc consts -- 1.2911 1.3836 1.2608 IR Inten -- 0.0216 0.4087 0.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 2 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 3 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 4 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 5 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 6 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 7 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 8 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 9 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 10 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.21 -0.03 -0.40 11 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 12 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 13 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 14 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 16 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.5816 1484.1538 1540.6160 Red. masses -- 1.1156 1.8386 3.7980 Frc consts -- 1.2802 2.3861 5.3113 IR Inten -- 0.2899 0.9715 3.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 2 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 3 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 4 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 5 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 6 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 7 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 8 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.05 9 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 10 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 11 1 0.08 -0.18 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 12 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 13 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.05 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 15 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 16 1 -0.08 -0.18 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.8671 1720.5076 3144.7560 Red. masses -- 6.6538 8.8682 1.0978 Frc consts -- 11.1950 15.4667 6.3966 IR Inten -- 3.8884 0.0611 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 2 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 3 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 4 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 5 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 6 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 7 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 8 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 9 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 10 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 11 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 12 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 14 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 16 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2014 3150.6731 3174.2869 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3911 6.3835 6.5808 IR Inten -- 3.0276 0.7825 7.6600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 2 1 -0.02 -0.03 0.04 0.08 0.09 -0.11 0.28 0.30 -0.40 3 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 4 1 -0.02 0.03 0.04 -0.08 0.09 0.11 0.28 -0.30 -0.40 5 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 6 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 7 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 9 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 10 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 11 1 0.16 0.18 -0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 12 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 14 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 16 1 0.16 -0.18 -0.52 0.14 -0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5904 3183.4553 3187.3313 Red. masses -- 1.0851 1.0859 1.0508 Frc consts -- 6.4430 6.4836 6.2893 IR Inten -- 12.3714 42.1683 18.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 2 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 4 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 5 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 6 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 7 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 8 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 11 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 12 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 13 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 14 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 15 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 16 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.9491 3197.8801 3198.6180 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3561 6.3318 IR Inten -- 2.4340 4.4205 40.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 2 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.19 -0.18 0.28 3 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 4 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.19 -0.18 -0.27 5 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.20 0.35 6 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 0.06 -0.20 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 9 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 10 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.36 0.05 11 1 -0.07 -0.11 0.26 -0.08 -0.13 0.29 0.06 0.09 -0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 14 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 15 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.36 -0.05 16 1 0.07 -0.11 -0.26 -0.08 0.12 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.42374 467.62653 735.23297 X 0.99964 0.00000 -0.02696 Y 0.00000 1.00000 0.00000 Z 0.02696 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18522 0.11780 Rotational constants (GHZ): 4.37594 3.85936 2.45465 1 imaginary frequencies ignored. Zero-point vibrational energy 371831.1 (Joules/Mol) 88.86976 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.67 354.81 392.03 560.63 607.28 (Kelvin) 728.18 905.89 986.27 1049.48 1175.09 1260.79 1318.31 1328.32 1350.40 1416.27 1427.97 1505.46 1566.10 1583.60 1584.27 1684.26 1738.52 1824.42 1947.70 1972.40 2004.34 2007.93 2135.36 2216.60 2431.34 2475.42 4524.60 4530.99 4533.11 4567.09 4567.52 4580.28 4585.85 4598.25 4601.03 4602.09 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.885 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.969 17.924 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207460D-51 -51.683065 -119.004656 Total V=0 0.287638D+14 13.458846 30.990138 Vib (Bot) 0.526571D-64 -64.278543 -148.006815 Vib (Bot) 1 0.137944D+01 0.139703 0.321678 Vib (Bot) 2 0.792706D+00 -0.100888 -0.232302 Vib (Bot) 3 0.708382D+00 -0.149732 -0.344772 Vib (Bot) 4 0.460855D+00 -0.336436 -0.774672 Vib (Bot) 5 0.415349D+00 -0.381587 -0.878637 Vib (Bot) 6 0.322973D+00 -0.490834 -1.130187 Vib (V=0) 0.730077D+01 0.863368 1.987979 Vib (V=0) 1 0.196726D+01 0.293862 0.676642 Vib (V=0) 2 0.143722D+01 0.157524 0.362711 Vib (V=0) 3 0.136707D+01 0.135790 0.312668 Vib (V=0) 4 0.117999D+01 0.071879 0.165506 Vib (V=0) 5 0.115001D+01 0.060702 0.139772 Vib (V=0) 6 0.109524D+01 0.039510 0.090974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134797D+06 5.129680 11.811525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029626 0.000015316 0.000001851 2 1 -0.000000203 -0.000002172 -0.000000015 3 6 -0.000037221 -0.000012464 0.000001937 4 1 0.000001327 0.000001050 -0.000002012 5 1 -0.000027511 0.000004689 -0.000024106 6 1 -0.000024320 -0.000005427 -0.000021197 7 6 0.000041067 0.000001103 0.000000373 8 1 0.000000578 0.000000684 0.000001743 9 6 0.000020926 0.000014070 0.000022907 10 1 -0.000001799 0.000000447 -0.000001304 11 1 0.000001933 0.000000279 -0.000000242 12 6 0.000034921 -0.000001197 0.000000954 13 1 0.000000524 -0.000000701 0.000002067 14 6 0.000018344 -0.000014538 0.000019021 15 1 -0.000001039 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:39:50 2009.