Entering Link 1 = C:\G09W\l1.exe PID= 384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_thir dopt_am1_new_freq.chk ---------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; --------------------------- transition_thirdopt_am1_new --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25295 0.70267 -0.28647 H -1.84003 1.2289 -1.05625 C -1.25745 -0.69492 -0.2868 H -1.84782 -1.21697 -1.05693 C -0.37909 1.41522 0.51251 H -0.26428 2.49886 0.37045 H -0.08564 1.04719 1.50755 C -0.38847 -1.41349 0.51199 H -0.09261 -1.04781 1.50716 H -0.28019 -2.49769 0.36918 C 1.45815 0.68725 -0.25238 H 2.00522 1.23582 0.52884 H 1.30444 1.23727 -1.19209 C 1.45421 -0.69559 -0.25177 H 1.99722 -1.24667 0.53047 H 1.29733 -1.24573 -1.19086 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 -1.252950 0.702674 -0.286467 2 1 0 -1.840035 1.228897 -1.056253 3 6 0 -1.257450 -0.694925 -0.286798 4 1 0 -1.847824 -1.216970 -1.056931 5 6 0 -0.379088 1.415217 0.512508 6 1 0 -0.264280 2.498863 0.370453 7 1 0 -0.085636 1.047195 1.507554 8 6 0 -0.388474 -1.413491 0.511986 9 1 0 -0.092606 -1.047808 1.507162 10 1 0 -0.280192 -2.497686 0.369179 11 6 0 1.458146 0.687247 -0.252379 12 1 0 2.005215 1.235817 0.528841 13 1 0 1.304444 1.237270 -1.192087 14 6 0 1.454210 -0.695586 -0.251771 15 1 0 1.997217 -1.246670 0.530474 16 1 0 1.297334 -1.245727 -1.190863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101884 0.000000 3 C 1.397606 2.152337 0.000000 4 H 2.152330 2.445879 1.101897 0.000000 5 C 1.381923 2.151764 2.421385 3.398342 0.000000 6 H 2.152976 2.476147 3.408613 4.283976 1.098931 7 H 2.167909 3.111919 2.761852 3.848159 1.100759 8 C 2.421364 3.398325 1.381851 2.151702 2.828723 9 H 2.761828 3.848115 2.167875 3.111909 2.671684 10 H 3.408583 4.283968 2.152972 2.476185 3.916775 11 C 2.711355 3.437673 3.047301 3.899075 2.119062 12 H 3.400678 4.159148 3.877888 4.834951 2.391099 13 H 2.765177 3.147422 3.334100 3.997293 2.402413 14 C 3.047139 3.899086 2.711887 3.438539 2.898378 15 H 3.876974 4.834318 3.400767 4.159937 3.568304 16 H 3.334389 3.998120 2.765436 3.148140 3.576658 6 7 8 9 10 6 H 0.000000 7 H 1.852634 0.000000 8 C 3.916882 2.671674 0.000000 9 H 3.728331 2.095014 1.100744 0.000000 10 H 4.996574 3.728260 1.098907 1.852658 0.000000 11 C 2.576164 2.368584 2.899545 2.917401 3.681297 12 H 2.602111 2.316272 3.570556 3.251601 4.380368 13 H 2.548341 3.042451 3.577201 3.802534 4.347242 14 C 3.680336 2.916100 2.119953 2.368659 2.577071 15 H 4.378241 3.248812 2.391588 2.315346 2.603392 16 H 4.347217 3.801519 2.402039 3.041455 2.547493 11 12 13 14 15 11 C 0.000000 12 H 1.100236 0.000000 13 H 1.099636 1.858137 0.000000 14 C 1.382839 2.154827 2.154659 0.000000 15 H 2.154876 2.482501 3.101146 1.100208 0.000000 16 H 2.154762 3.101054 2.483007 1.099617 1.858182 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 -1.252950 0.702675 -0.286467 2 1 0 -1.840035 1.228897 -1.056253 3 6 0 -1.257450 -0.694925 -0.286798 4 1 0 -1.847824 -1.216970 -1.056931 5 6 0 -0.379088 1.415217 0.512508 6 1 0 -0.264280 2.498863 0.370453 7 1 0 -0.085636 1.047195 1.507554 8 6 0 -0.388474 -1.413491 0.511986 9 1 0 -0.092606 -1.047807 1.507162 10 1 0 -0.280192 -2.497686 0.369179 11 6 0 1.458146 0.687247 -0.252379 12 1 0 2.005215 1.235817 0.528841 13 1 0 1.304444 1.237270 -1.192087 14 6 0 1.454210 -0.695586 -0.251771 15 1 0 1.997217 -1.246670 0.530474 16 1 0 1.297334 -1.245727 -1.190863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762362 3.8575654 2.4536285 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 142.1943850252 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) = 0.111654820017 A.U. after 14 cycles Convg = 0.7415D-08 -V/T = 1.0052 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=3.93D+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=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.66D-07 Max=2.48D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.25D-08 Max=5.04D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.98D-09 Max=8.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36466 -1.17083 -1.10550 -0.89136 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16358 0.16857 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 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 4.165180 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165062 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169092 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.890041 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895394 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892006 0.000000 0.000000 0.000000 14 C 0.000000 4.212230 0.000000 0.000000 15 H 0.000000 0.000000 0.895405 0.000000 16 H 0.000000 0.000000 0.000000 0.891968 Mulliken atomic charges: 1 1 C -0.165180 2 H 0.121485 3 C -0.165062 4 H 0.121476 5 C -0.169092 6 H 0.102373 7 H 0.109959 8 C -0.169254 9 H 0.109982 10 H 0.102397 11 C -0.212083 12 H 0.104606 13 H 0.107994 14 C -0.212230 15 H 0.104595 16 H 0.108032 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043695 3 C -0.043587 5 C 0.043240 8 C 0.043126 11 C 0.000517 14 C 0.000398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169108 2 H 0.101575 3 C -0.168701 4 H 0.101533 5 C -0.032844 6 H 0.067366 7 H 0.044924 8 C -0.033194 9 H 0.044982 10 H 0.067367 11 C -0.128967 12 H 0.064636 13 H 0.052410 14 C -0.129075 15 H 0.064581 16 H 0.052475 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067534 2 H 0.000000 3 C -0.067168 4 H 0.000000 5 C 0.079446 6 H 0.000000 7 H 0.000000 8 C 0.079156 9 H 0.000000 10 H 0.000000 11 C -0.011920 12 H 0.000000 13 H 0.000000 14 C -0.012019 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= 0.5452 Y= -0.0013 Z= 0.1269 Tot= 0.5598 N-N= 1.421943850252D+02 E-N=-2.403572323559D+02 KE=-2.140057161198D+01 Exact polarizability: 66.768 0.029 74.376 8.405 -0.029 41.017 Approx polarizability: 55.345 0.024 63.284 7.313 -0.027 28.358 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.8661 -0.0310 -0.0104 -0.0032 3.7960 5.2461 Low frequencies --- 7.9610 147.1709 246.8011 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -955.8661 147.1705 246.8011 Red. masses -- 6.2231 1.9528 4.8552 Frc consts -- 3.3501 0.0249 0.1742 IR Inten -- 5.5956 0.2688 0.3408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.04 -0.09 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 1 -0.27 0.08 0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.22 -0.23 -0.29 0.20 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 15 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 16 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 5 6 A A A Frequencies -- 272.4278 389.5542 422.1974 Red. masses -- 2.8235 2.8260 2.0658 Frc consts -- 0.1235 0.2527 0.2170 IR Inten -- 0.4652 0.0430 2.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.01 0.35 3 6 0.17 0.00 -0.09 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 1 -0.12 -0.12 0.14 0.02 0.47 0.02 0.28 0.02 -0.12 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.13 0.02 -0.02 12 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 16 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 8 9 A A A Frequencies -- 506.0604 629.6921 685.1855 Red. masses -- 3.5514 2.0826 1.0989 Frc consts -- 0.5359 0.4865 0.3040 IR Inten -- 0.8467 0.5488 1.2952 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 2 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 3 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 4 1 -0.25 -0.06 0.25 0.24 0.02 0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 -0.18 -0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 8 6 0.13 0.00 -0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 11 6 0.26 0.03 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5566 816.7828 876.2154 Red. masses -- 1.1436 1.2524 1.0230 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2488 0.3665 0.3671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.03 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 16 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 13 14 15 A A A Frequencies -- 916.0798 923.4147 938.3649 Red. masses -- 1.2149 1.1523 1.0716 Frc consts -- 0.6007 0.5789 0.5560 IR Inten -- 2.2387 29.2579 0.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 7 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.05 0.00 0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.03 -0.14 16 17 18 A A A Frequencies -- 984.5169 992.5393 1046.3334 Red. masses -- 1.4583 1.2846 1.0833 Frc consts -- 0.8328 0.7456 0.6988 IR Inten -- 4.6160 2.4861 1.3680 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.48 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.04 -0.42 0.02 0.13 -0.13 -0.04 0.02 0.01 5 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 6 1 0.15 -0.02 -0.06 0.27 0.11 0.42 0.27 -0.06 -0.16 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 8 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.09 0.15 10 1 -0.16 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 12 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 16 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5043 1100.5244 1101.1054 Red. masses -- 1.5744 1.2138 1.3521 Frc consts -- 1.0990 0.8662 0.9659 IR Inten -- 0.1032 33.6348 1.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 0.02 -0.03 -0.02 0.03 -0.01 2 1 -0.01 0.21 0.02 -0.01 0.08 0.01 0.00 0.12 0.04 3 6 0.02 0.06 0.08 0.00 0.00 -0.02 0.02 0.04 0.02 4 1 0.01 0.21 -0.02 -0.01 -0.02 0.00 0.00 0.15 -0.04 5 6 -0.04 -0.09 0.05 -0.05 0.00 0.04 0.07 -0.06 -0.03 6 1 -0.21 -0.11 -0.36 0.18 -0.04 -0.13 -0.43 0.01 0.01 7 1 0.37 0.22 0.02 0.28 -0.01 -0.07 -0.31 0.19 0.17 8 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.04 -0.06 0.01 9 1 -0.37 0.22 -0.02 0.38 0.09 -0.13 0.16 0.17 -0.12 10 1 0.20 -0.11 0.36 0.34 0.04 -0.12 0.31 -0.01 0.04 11 6 -0.04 0.01 0.01 -0.03 0.00 0.02 0.09 -0.02 -0.03 12 1 0.12 -0.04 -0.06 0.25 -0.07 -0.12 -0.34 0.12 0.16 13 1 0.19 -0.01 -0.04 0.28 -0.10 -0.09 -0.38 0.07 0.10 14 6 0.04 0.01 -0.01 -0.06 -0.01 0.03 -0.07 -0.01 0.02 15 1 -0.12 -0.04 0.06 0.36 0.11 -0.18 0.20 0.07 -0.09 16 1 -0.20 -0.01 0.04 0.41 0.11 -0.12 0.21 0.01 -0.05 22 23 24 A A A Frequencies -- 1170.6203 1208.2746 1268.0890 Red. masses -- 1.4782 1.1971 1.1692 Frc consts -- 1.1934 1.0297 1.1078 IR Inten -- 0.0814 0.2397 0.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 0.01 0.00 0.00 0.22 0.62 0.16 0.27 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.12 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.46 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7100 1370.7873 1393.0614 Red. masses -- 1.1976 1.2474 1.1026 Frc consts -- 1.2930 1.3810 1.2607 IR Inten -- 0.0230 0.4085 0.7251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.04 0.13 0.03 3 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.02 0.40 7 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 -0.16 -0.02 -0.26 0.17 -0.02 0.16 -0.11 13 1 0.07 0.38 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 -0.02 0.26 0.17 0.02 0.17 0.11 16 1 0.07 -0.38 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6105 1484.0013 1540.6493 Red. masses -- 1.1157 1.8375 3.7975 Frc consts -- 1.2803 2.3842 5.3108 IR Inten -- 0.2993 0.9770 3.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 2 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.05 3 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 4 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.05 5 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 6 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 7 1 -0.08 -0.17 -0.04 0.03 0.42 0.07 0.19 -0.03 -0.08 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.07 -0.17 0.04 0.02 -0.42 0.07 0.19 0.02 -0.08 10 1 0.10 -0.01 0.17 0.21 0.03 0.43 0.21 0.00 0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6114 1720.2319 3144.6592 Red. masses -- 6.6510 8.8657 1.0978 Frc consts -- 11.1869 15.4574 6.3962 IR Inten -- 3.8936 0.0623 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.05 0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 -0.05 -0.04 -0.06 5 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.07 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.16 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.08 0.01 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.19 0.06 -0.24 0.38 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.24 0.26 -0.34 16 1 -0.01 -0.01 0.01 -0.03 0.03 -0.19 -0.06 -0.24 -0.37 34 35 36 A A A Frequencies -- 3149.1612 3150.5877 3174.1942 Red. masses -- 1.0938 1.0913 1.1085 Frc consts -- 6.3910 6.3825 6.5802 IR Inten -- 3.0343 0.8008 7.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.14 0.13 -0.18 -0.18 0.17 -0.24 0.02 -0.02 0.02 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 4 1 -0.14 -0.12 -0.18 0.19 0.17 0.25 0.05 0.05 0.07 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 -0.01 0.00 6 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.06 -0.01 7 1 0.16 -0.18 0.53 0.13 -0.15 0.44 -0.01 0.01 -0.03 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.16 0.17 0.51 -0.14 -0.16 -0.46 0.00 0.00 0.00 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 -0.02 -0.02 -0.03 0.08 0.09 0.11 -0.28 -0.30 -0.40 13 1 0.00 0.01 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.03 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.03 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.3322 3183.1589 3187.2674 Red. masses -- 1.0853 1.0860 1.0507 Frc consts -- 6.4435 6.4836 6.2886 IR Inten -- 12.3940 42.1347 18.4331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.05 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.28 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.05 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.08 0.01 7 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 -0.02 -0.02 -0.06 10 1 0.03 -0.22 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 -0.01 -0.01 -0.02 0.05 0.04 0.06 0.19 0.18 0.29 13 1 0.00 0.00 0.01 -0.01 0.02 -0.04 -0.09 0.28 -0.50 14 6 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 -0.02 0.02 -0.03 0.04 -0.04 0.06 0.19 -0.18 0.29 16 1 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.7926 3197.6553 3198.5089 Red. masses -- 1.0519 1.0548 1.0502 Frc consts -- 6.3297 6.3544 6.3305 IR Inten -- 3.0239 4.5516 39.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 6 1 0.05 0.49 -0.07 0.07 0.61 -0.09 -0.03 -0.32 0.05 7 1 0.08 -0.11 0.27 0.09 -0.13 0.30 -0.05 0.08 -0.19 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.08 -0.11 -0.26 0.08 0.12 0.29 0.06 0.09 0.22 10 1 -0.05 0.46 0.07 0.06 -0.60 -0.09 0.04 -0.38 -0.05 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 12 1 -0.13 -0.13 -0.20 0.06 0.05 0.08 -0.19 -0.18 -0.28 13 1 0.05 -0.15 0.27 -0.01 0.04 -0.08 0.06 -0.20 0.35 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 15 1 0.14 -0.14 0.20 0.03 -0.03 0.04 0.19 -0.19 0.28 16 1 -0.05 -0.16 -0.28 -0.01 -0.01 -0.03 -0.07 -0.20 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 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 -- 412.39575 467.84461 735.53970 X 0.99964 0.00130 0.02693 Y -0.00130 1.00000 -0.00010 Z -0.02693 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18513 0.11776 Rotational constants (GHZ): 4.37624 3.85757 2.45363 1 imaginary frequencies ignored. Zero-point vibrational energy 371817.3 (Joules/Mol) 88.86646 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.75 355.09 391.96 560.48 607.45 (Kelvin) 728.11 905.99 985.83 1049.67 1175.17 1260.68 1318.03 1328.59 1350.10 1416.50 1428.04 1505.44 1566.11 1583.41 1584.24 1684.26 1738.44 1824.49 1947.68 1972.25 2004.30 2007.97 2135.14 2216.65 2430.97 2475.03 4524.46 4530.93 4532.99 4566.95 4567.15 4579.85 4585.76 4598.03 4600.71 4601.94 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147795 Thermal correction to Enthalpy= 0.148739 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259449 Sum of electronic and thermal Enthalpies= 0.260394 Sum of electronic and thermal Free Energies= 0.224012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.965 17.924 10.988 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208594D-51 -51.680698 -118.999204 Total V=0 0.287601D+14 13.458790 30.990010 Vib (Bot) 0.529234D-64 -64.276352 -148.001771 Vib (Bot) 1 0.137890D+01 0.139532 0.321285 Vib (Bot) 2 0.791998D+00 -0.101276 -0.233196 Vib (Bot) 3 0.708524D+00 -0.149646 -0.344572 Vib (Bot) 4 0.461010D+00 -0.336290 -0.774336 Vib (Bot) 5 0.415195D+00 -0.381748 -0.879008 Vib (Bot) 6 0.323019D+00 -0.490772 -1.130045 Vib (V=0) 0.729685D+01 0.863136 1.987443 Vib (V=0) 1 0.196675D+01 0.293749 0.676383 Vib (V=0) 2 0.143662D+01 0.157343 0.362295 Vib (V=0) 3 0.136718D+01 0.135827 0.312752 Vib (V=0) 4 0.118010D+01 0.071917 0.165596 Vib (V=0) 5 0.114991D+01 0.060665 0.139686 Vib (V=0) 6 0.109527D+01 0.039519 0.090997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134852D+06 5.129857 11.811933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012382 -0.000051932 0.000088653 2 1 0.000047545 -0.000037834 -0.000001025 3 6 -0.000008191 0.000061649 0.000067572 4 1 0.000049254 0.000040683 -0.000000455 5 6 -0.000080584 -0.000008934 -0.000087582 6 1 -0.000003137 -0.000022404 0.000023830 7 1 0.000002873 -0.000005252 -0.000010209 8 6 -0.000035782 0.000029426 -0.000067434 9 1 -0.000004010 0.000000419 -0.000003728 10 1 -0.000005382 0.000016908 0.000026679 11 6 0.000078365 -0.000012142 -0.000026358 12 1 -0.000038606 0.000014124 0.000015670 13 1 -0.000026625 0.000003944 0.000001932 14 6 0.000039028 -0.000019514 -0.000027641 15 1 -0.000018727 -0.000012818 0.000006961 16 1 -0.000008403 0.000003677 -0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088653 RMS 0.000036269 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. ITU= 0 Eigenvalues --- -0.35475 0.00161 0.00704 0.00978 0.01280 Eigenvalues --- 0.01392 0.02327 0.02437 0.02671 0.03143 Eigenvalues --- 0.03318 0.03540 0.03706 0.04009 0.05435 Eigenvalues --- 0.06452 0.06516 0.07124 0.08942 0.10275 Eigenvalues --- 0.11182 0.12471 0.13681 0.15350 0.15546 Eigenvalues --- 0.16692 0.19394 0.25943 0.29733 0.34687 Eigenvalues --- 0.44184 0.57234 0.59247 0.72312 0.76314 Eigenvalues --- 0.84048 0.85898 0.88514 1.11395 1.18704 Eigenvalues --- 1.39568 1.41819 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X8 X5 X14 X11 Y11 1 0.43579 0.43573 -0.43240 -0.43197 0.17340 Y14 Z11 Z14 Z5 Z8 1 -0.17062 0.16979 0.16932 -0.12878 -0.12827 Angle between quadratic step and forces= 74.50 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000001 0.000025 -0.000002 0.000027 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.36773 0.00001 0.00000 -0.00001 -0.00002 -2.36775 Y1 1.32786 -0.00005 0.00000 -0.00004 -0.00004 1.32783 Z1 -0.54134 0.00009 0.00000 0.00007 0.00016 -0.54118 X2 -3.47716 0.00005 0.00000 0.00116 0.00111 -3.47605 Y2 2.32228 -0.00004 0.00000 -0.00088 -0.00087 2.32141 Z2 -1.99603 0.00000 0.00000 -0.00127 -0.00116 -1.99719 X3 -2.37624 -0.00001 0.00000 0.00037 0.00036 -2.37588 Y3 -1.31322 0.00006 0.00000 0.00008 0.00008 -1.31314 Z3 -0.54197 0.00007 0.00000 0.00047 0.00055 -0.54142 X4 -3.49188 0.00005 0.00000 0.00166 0.00160 -3.49028 Y4 -2.29974 0.00004 0.00000 0.00011 0.00012 -2.29962 Z4 -1.99731 0.00000 0.00000 -0.00040 -0.00028 -1.99759 X5 -0.71637 -0.00008 0.00000 -0.00065 -0.00062 -0.71699 Y5 2.67437 -0.00001 0.00000 0.00037 0.00038 2.67475 Z5 0.96850 -0.00009 0.00000 -0.00003 0.00002 0.96852 X6 -0.49942 0.00000 0.00000 -0.00045 -0.00042 -0.49984 Y6 4.72217 -0.00002 0.00000 0.00027 0.00027 4.72243 Z6 0.70005 0.00002 0.00000 0.00007 0.00011 0.70016 X7 -0.16183 0.00000 0.00000 -0.00069 -0.00061 -0.16244 Y7 1.97891 -0.00001 0.00000 0.00051 0.00051 1.97942 Z7 2.84886 -0.00001 0.00000 0.00005 0.00008 2.84895 X8 -0.73411 -0.00004 0.00000 0.00065 0.00066 -0.73345 Y8 -2.67111 0.00003 0.00000 0.00065 0.00065 -2.67046 Z8 0.96751 -0.00007 0.00000 0.00049 0.00054 0.96805 X9 -0.17500 0.00000 0.00000 0.00031 0.00038 -0.17462 Y9 -1.98007 0.00000 0.00000 0.00118 0.00118 -1.97889 Z9 2.84812 0.00000 0.00000 0.00045 0.00048 2.84860 X10 -0.52949 -0.00001 0.00000 0.00058 0.00059 -0.52890 Y10 -4.71994 0.00002 0.00000 0.00055 0.00055 -4.71940 Z10 0.69765 0.00003 0.00000 0.00165 0.00169 0.69934 X11 2.75550 0.00008 0.00000 0.00013 0.00012 2.75562 Y11 1.29871 -0.00001 0.00000 -0.00056 -0.00057 1.29814 Z11 -0.47693 -0.00003 0.00000 0.00034 0.00029 -0.47663 X12 3.78931 -0.00004 0.00000 -0.00107 -0.00104 3.78827 Y12 2.33536 0.00001 0.00000 -0.00114 -0.00115 2.33421 Z12 0.99936 0.00002 0.00000 0.00154 0.00146 1.00083 X13 2.46504 -0.00003 0.00000 -0.00008 -0.00013 2.46491 Y13 2.33810 0.00000 0.00000 0.00049 0.00048 2.33858 Z13 -2.25272 0.00000 0.00000 0.00099 0.00095 -2.25177 X14 2.74806 0.00004 0.00000 -0.00047 -0.00048 2.74758 Y14 -1.31447 -0.00002 0.00000 -0.00053 -0.00054 -1.31500 Z14 -0.47578 -0.00003 0.00000 -0.00104 -0.00109 -0.47686 X15 3.77419 -0.00002 0.00000 -0.00039 -0.00037 3.77382 Y15 -2.35586 -0.00001 0.00000 -0.00179 -0.00180 -2.35767 Z15 1.00245 0.00001 0.00000 -0.00196 -0.00204 1.00041 X16 2.45161 -0.00001 0.00000 -0.00107 -0.00114 2.45047 Y16 -2.35408 0.00000 0.00000 0.00077 0.00076 -2.35332 Z16 -2.25041 -0.00001 0.00000 -0.00173 -0.00178 -2.25218 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 15:04:26 2011.