Entering Link 1 = C:\G09W\l1.exe PID= 3036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ------------------------------------ # freq b3lyp/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=-5/1,2,3; 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; ------------------------------ hexadiene gauche freq C1 6-31G ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.71636 -0.94589 0.24325 C 0.67085 -0.90988 -0.46183 C 1.71091 -0.13157 0.3046 C 2.35391 0.95297 -0.14477 C -2.59647 0.68379 -0.1821 C -1.38536 0.40322 0.3135 H -1.3677 -1.65587 -0.28242 H 1.01374 -1.94871 -0.58404 H 1.93298 -0.5059 1.30623 H 3.09673 1.47118 0.45453 H -3.03247 1.67575 -0.10795 H -0.80936 1.19083 0.7998 H -3.20099 -0.07135 -0.68019 H 2.16237 1.36086 -1.13459 H -0.57462 -1.34243 1.26162 H 0.55438 -0.49018 -1.46897 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 -0.716357 -0.945892 0.243253 2 6 0 0.670854 -0.909884 -0.461826 3 6 0 1.710912 -0.131566 0.304596 4 6 0 2.353911 0.952968 -0.144765 5 6 0 -2.596470 0.683785 -0.182097 6 6 0 -1.385358 0.403224 0.313504 7 1 0 -1.367704 -1.655872 -0.282421 8 1 0 1.013738 -1.948707 -0.584035 9 1 0 1.932983 -0.505903 1.306225 10 1 0 3.096729 1.471177 0.454525 11 1 0 -3.032472 1.675751 -0.107954 12 1 0 -0.809364 1.190833 0.799801 13 1 0 -3.200989 -0.071348 -0.680187 14 1 0 2.162367 1.360858 -1.134589 15 1 0 -0.574622 -1.342428 1.261616 16 1 0 0.554380 -0.490175 -1.468974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556531 0.000000 3 C 2.560962 1.508278 0.000000 4 C 3.630809 2.530499 1.338502 0.000000 5 C 2.524202 3.646016 4.410806 4.957835 0.000000 6 C 1.507518 2.559960 3.142128 3.807146 1.338330 7 H 1.097569 2.178165 3.485107 4.547022 2.644603 8 H 2.164087 1.100753 2.139560 3.226258 4.486109 9 H 2.888339 2.209564 1.092110 2.100204 4.913899 10 H 4.519567 3.520514 2.124089 1.086033 5.782542 11 H 3.515785 4.530492 5.092768 5.434785 1.086090 12 H 2.209975 2.862824 2.888903 3.309848 2.101183 13 H 2.791230 3.967618 5.010010 5.673871 1.088009 14 H 3.937842 2.798837 2.121885 1.087573 4.900224 15 H 1.101995 2.169921 2.757851 3.977820 3.205888 16 H 2.180406 1.097301 2.147491 2.659794 3.600290 6 7 8 9 10 6 C 0.000000 7 H 2.143668 0.000000 8 H 3.477473 2.418262 0.000000 9 H 3.580977 3.839370 2.549466 0.000000 10 H 4.609720 5.500244 4.136794 2.447150 0.000000 11 H 2.123661 3.728485 5.452996 5.604932 6.158355 12 H 1.090221 3.096236 3.885282 3.264329 3.931332 13 H 2.123477 2.455579 4.614937 5.521987 6.582416 14 H 3.949733 4.721043 3.546220 3.081394 1.846750 15 H 2.145579 1.763881 2.509360 2.643832 4.695379 16 H 2.781721 2.541882 1.766760 3.098794 3.743032 11 12 13 14 15 11 H 0.000000 12 H 2.449770 0.000000 13 H 1.846132 3.082748 0.000000 14 H 5.304667 3.549924 5.569855 0.000000 15 H 4.126276 2.585689 3.504860 4.532181 0.000000 16 H 4.405578 3.135750 3.860103 2.474623 3.075240 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 -0.716357 0.945892 -0.243253 2 6 0 0.670854 0.909884 0.461826 3 6 0 1.710912 0.131566 -0.304596 4 6 0 2.353911 -0.952968 0.144765 5 6 0 -2.596470 -0.683785 0.182097 6 6 0 -1.385358 -0.403224 -0.313504 7 1 0 -1.367704 1.655872 0.282421 8 1 0 1.013738 1.948707 0.584035 9 1 0 1.932983 0.505903 -1.306225 10 1 0 3.096729 -1.471177 -0.454525 11 1 0 -3.032472 -1.675751 0.107954 12 1 0 -0.809364 -1.190833 -0.799801 13 1 0 -3.200989 0.071348 0.680187 14 1 0 2.162367 -1.360858 1.134589 15 1 0 -0.574622 1.342428 -1.261616 16 1 0 0.554380 0.490175 1.468974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885116 1.8455423 1.6011584 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.2077596555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559336627 A.U. after 14 cycles Convg = 0.3404D-08 -V/T = 2.0061 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=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D+00 6.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-02 3.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 6.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-09 1.40D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.00D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-15 6.17D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 61.42 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18603 -10.18368 -10.18354 -10.18120 -10.17307 Alpha occ. eigenvalues -- -10.16950 -0.81138 -0.76852 -0.71323 -0.63286 Alpha occ. eigenvalues -- -0.56163 -0.54505 -0.47279 -0.45900 -0.43184 Alpha occ. eigenvalues -- -0.42987 -0.39218 -0.36906 -0.36183 -0.33593 Alpha occ. eigenvalues -- -0.32862 -0.25918 -0.24608 Alpha virt. eigenvalues -- 0.01754 0.02797 0.11356 0.12478 0.13024 Alpha virt. eigenvalues -- 0.13446 0.15018 0.17260 0.18028 0.18840 Alpha virt. eigenvalues -- 0.19232 0.20066 0.23429 0.29402 0.31031 Alpha virt. eigenvalues -- 0.37145 0.37720 0.51404 0.51881 0.54376 Alpha virt. eigenvalues -- 0.56136 0.57691 0.59019 0.63393 0.64468 Alpha virt. eigenvalues -- 0.66248 0.67418 0.69835 0.70779 0.72764 Alpha virt. eigenvalues -- 0.74092 0.77847 0.84614 0.86288 0.88632 Alpha virt. eigenvalues -- 0.89137 0.91493 0.92899 0.95606 0.96359 Alpha virt. eigenvalues -- 0.97810 0.99507 1.00042 1.10234 1.13927 Alpha virt. eigenvalues -- 1.18471 1.23873 1.29960 1.33573 1.47788 Alpha virt. eigenvalues -- 1.58217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141278 0.305213 -0.053374 -0.001116 -0.040540 0.358273 2 C 0.305213 5.129008 0.363094 -0.040201 -0.000561 -0.052358 3 C -0.053374 0.363094 4.859441 0.647099 0.000173 -0.003414 4 C -0.001116 -0.040201 0.647099 4.999594 0.000108 0.000671 5 C -0.040540 -0.000561 0.000173 0.000108 5.000250 0.649653 6 C 0.358273 -0.052358 -0.003414 0.000671 0.649653 4.860783 7 H 0.368416 -0.031301 0.004780 -0.000116 -0.004449 -0.046448 8 H -0.039472 0.360791 -0.037810 0.001060 -0.000064 0.005869 9 H -0.001412 -0.055171 0.369964 -0.045439 -0.000005 -0.000495 10 H -0.000131 0.004845 -0.026670 0.365606 0.000000 -0.000027 11 H 0.004887 -0.000128 0.000005 0.000002 0.367458 -0.027844 12 H -0.055053 -0.003947 0.008443 0.002300 -0.043305 0.370281 13 H -0.011313 0.000135 0.000006 -0.000001 0.373780 -0.039939 14 H 0.000221 -0.011273 -0.039698 0.375298 -0.000008 0.000020 15 H 0.367616 -0.048060 -0.005671 0.000208 0.000218 -0.039924 16 H -0.038726 0.372317 -0.045248 -0.004912 0.001546 -0.002558 7 8 9 10 11 12 1 C 0.368416 -0.039472 -0.001412 -0.000131 0.004887 -0.055053 2 C -0.031301 0.360791 -0.055171 0.004845 -0.000128 -0.003947 3 C 0.004780 -0.037810 0.369964 -0.026670 0.000005 0.008443 4 C -0.000116 0.001060 -0.045439 0.365606 0.000002 0.002300 5 C -0.004449 -0.000064 -0.000005 0.000000 0.367458 -0.043305 6 C -0.046448 0.005869 -0.000495 -0.000027 -0.027844 0.370281 7 H 0.607949 -0.003540 -0.000018 0.000003 0.000104 0.005009 8 H -0.003540 0.615340 -0.002295 -0.000211 0.000003 0.000109 9 H -0.000018 -0.002295 0.611366 -0.007433 0.000000 0.000150 10 H 0.000003 -0.000211 -0.007433 0.581630 0.000000 0.000023 11 H 0.000104 0.000003 0.000000 0.000000 0.582223 -0.006994 12 H 0.005009 0.000109 0.000150 0.000023 -0.006994 0.592228 13 H 0.006263 -0.000010 0.000000 0.000000 -0.041965 0.005358 14 H -0.000005 0.000179 0.005563 -0.041332 0.000000 0.000076 15 H -0.035855 -0.002320 0.004361 0.000006 -0.000215 -0.001325 16 H -0.002171 -0.035269 0.005030 0.000116 -0.000046 -0.000054 13 14 15 16 1 C -0.011313 0.000221 0.367616 -0.038726 2 C 0.000135 -0.011273 -0.048060 0.372317 3 C 0.000006 -0.039698 -0.005671 -0.045248 4 C -0.000001 0.375298 0.000208 -0.004912 5 C 0.373780 -0.000008 0.000218 0.001546 6 C -0.039939 0.000020 -0.039924 -0.002558 7 H 0.006263 -0.000005 -0.035855 -0.002171 8 H -0.000010 0.000179 -0.002320 -0.035269 9 H 0.000000 0.005563 0.004361 0.005030 10 H 0.000000 -0.041332 0.000006 0.000116 11 H -0.041965 0.000000 -0.000215 -0.000046 12 H 0.005358 0.000076 -0.001325 -0.000054 13 H 0.588405 0.000000 0.000220 0.000048 14 H 0.000000 0.580808 0.000018 0.005981 15 H 0.000220 0.000018 0.617886 0.005718 16 H 0.000048 0.005981 0.005718 0.600904 Mulliken atomic charges: 1 1 C -0.304767 2 C -0.292404 3 C -0.041122 4 C -0.300160 5 C -0.304253 6 C -0.032543 7 H 0.131380 8 H 0.137639 9 H 0.115835 10 H 0.123575 11 H 0.122512 12 H 0.126700 13 H 0.119014 14 H 0.124152 15 H 0.137118 16 H 0.137325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036269 2 C -0.017440 3 C 0.074713 4 C -0.052434 5 C -0.062728 6 C 0.094158 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.111195 2 C 0.094190 3 C 0.055009 4 C -0.113635 5 C -0.105105 6 C 0.029196 7 H -0.047362 8 H -0.057377 9 H -0.005127 10 H 0.024384 11 H 0.021228 12 H 0.015403 13 H 0.020503 14 H 0.027157 15 H -0.041418 16 H -0.028239 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022415 2 C 0.008574 3 C 0.049882 4 C -0.062095 5 C -0.063374 6 C 0.044599 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): = 794.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1610 Y= 0.3786 Z= -0.0835 Tot= 0.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3699 YY= -37.0103 ZZ= -38.3288 XY= -0.7039 XZ= -1.5911 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1335 YY= 1.2260 ZZ= -0.0925 XY= -0.7039 XZ= -1.5911 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0836 YYY= 0.1570 ZZZ= -0.1560 XYY= -0.4457 XXY= -4.3319 XXZ= 0.8140 XZZ= 3.5924 YZZ= 0.7357 YYZ= -0.0640 XYZ= -1.5837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.9411 YYYY= -213.1942 ZZZZ= -92.4472 XXXY= -9.8843 XXXZ= -24.6611 YYYX= 3.5652 YYYZ= 1.3005 ZZZX= -1.2236 ZZZY= -2.0822 XXYY= -155.1973 XXZZ= -149.6295 YYZZ= -51.3021 XXYZ= 1.5354 YYXZ= 0.6371 ZZXY= -3.0941 N-N= 2.152077596555D+02 E-N=-9.731912790214D+02 KE= 2.331448720694D+02 Exact polarizability: 75.139 -5.292 62.115 -8.222 -3.171 47.014 Approx polarizability: 95.711 -9.216 88.299 -13.937 -8.797 66.406 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 --- -6.2945 -0.0004 0.0004 0.0009 6.2417 6.8148 Low frequencies --- 73.3461 100.2437 122.4330 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 -- 73.3204 100.2321 122.4328 Red. masses -- 2.8821 2.1134 2.0964 Frc consts -- 0.0091 0.0125 0.0185 IR Inten -- 0.0156 0.0823 0.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.05 0.03 -0.05 -0.01 -0.02 0.06 0.14 2 6 0.01 -0.09 0.01 0.02 0.07 0.01 0.07 0.10 -0.05 3 6 0.02 -0.03 -0.04 0.06 0.11 0.03 -0.09 -0.09 -0.08 4 6 0.23 0.11 -0.02 -0.14 -0.06 -0.09 -0.05 -0.01 0.04 5 6 -0.20 0.12 -0.11 -0.04 0.01 -0.07 0.01 -0.07 -0.13 6 6 -0.07 -0.04 0.11 0.07 -0.08 0.15 0.07 0.02 0.07 7 1 0.04 -0.02 0.01 0.00 0.00 -0.12 -0.01 -0.03 0.28 8 1 0.00 -0.09 0.04 -0.04 0.10 -0.01 0.14 0.09 -0.25 9 1 -0.15 -0.08 -0.10 0.24 0.27 0.12 -0.26 -0.31 -0.20 10 1 0.24 0.17 -0.06 -0.12 -0.04 -0.09 -0.17 -0.17 0.02 11 1 -0.26 0.14 -0.07 -0.01 -0.01 0.04 0.10 -0.10 -0.22 12 1 -0.03 -0.15 0.33 0.20 -0.18 0.46 0.19 0.06 0.15 13 1 -0.25 0.23 -0.34 -0.17 0.11 -0.38 -0.12 -0.13 -0.21 14 1 0.41 0.17 0.04 -0.31 -0.22 -0.19 0.12 0.21 0.16 15 1 0.00 -0.13 0.02 0.04 -0.18 -0.06 -0.17 0.16 0.16 16 1 0.05 -0.12 0.01 0.04 0.09 0.02 0.20 0.25 0.03 4 5 6 A A A Frequencies -- 266.2023 351.6628 410.6918 Red. masses -- 2.0219 1.9890 1.9801 Frc consts -- 0.0844 0.1449 0.1968 IR Inten -- 0.2336 2.9902 0.5344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.10 -0.06 0.15 -0.04 0.01 0.02 -0.05 2 6 0.09 0.03 -0.11 -0.04 -0.09 -0.08 0.03 0.13 0.03 3 6 0.17 0.06 -0.03 0.06 -0.04 -0.03 0.02 -0.04 0.15 4 6 0.00 -0.01 0.06 0.05 -0.03 0.03 0.10 -0.09 -0.07 5 6 -0.10 -0.02 0.00 -0.02 -0.10 0.00 -0.07 -0.08 0.00 6 6 -0.10 -0.02 -0.03 -0.03 0.13 0.09 -0.09 0.05 0.01 7 1 0.04 -0.14 0.31 0.04 0.21 0.01 0.02 0.16 -0.21 8 1 0.00 0.08 -0.23 0.06 -0.14 0.11 0.04 0.16 -0.29 9 1 0.41 0.12 0.05 0.29 0.09 0.07 -0.06 -0.05 0.12 10 1 0.11 -0.04 0.22 0.25 0.09 0.17 -0.02 0.03 -0.32 11 1 -0.20 0.04 -0.20 0.30 -0.25 0.09 0.04 -0.12 -0.14 12 1 -0.22 0.03 -0.26 0.16 0.14 0.30 -0.12 0.08 -0.09 13 1 0.01 -0.08 0.22 -0.31 -0.21 -0.18 -0.15 -0.23 0.12 14 1 -0.28 -0.04 -0.01 -0.16 -0.14 -0.06 0.34 -0.26 -0.09 15 1 -0.24 0.10 0.13 -0.09 0.12 -0.05 0.11 -0.15 -0.10 16 1 0.21 0.13 -0.05 -0.13 -0.22 -0.14 0.01 0.43 0.15 7 8 9 A A A Frequencies -- 471.7331 626.4485 700.5558 Red. masses -- 1.7944 1.4176 1.5135 Frc consts -- 0.2353 0.3278 0.4376 IR Inten -- 0.4759 5.5471 14.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.03 0.04 -0.01 0.03 -0.07 0.03 -0.04 2 6 0.09 -0.03 0.06 -0.04 -0.02 -0.02 -0.06 0.01 -0.06 3 6 0.02 0.06 -0.08 -0.11 -0.06 -0.03 0.09 0.03 0.04 4 6 -0.08 0.06 0.02 0.00 0.03 0.00 0.02 -0.04 0.00 5 6 -0.07 -0.08 0.00 0.02 0.01 -0.02 0.02 0.02 -0.02 6 6 -0.07 0.05 0.04 0.06 0.01 0.10 0.07 -0.02 0.12 7 1 0.16 0.21 -0.28 0.02 0.12 -0.18 -0.05 0.02 0.00 8 1 0.03 -0.03 0.23 0.10 -0.04 -0.16 -0.11 -0.01 0.28 9 1 -0.14 -0.05 -0.16 0.12 0.16 0.10 -0.04 -0.16 -0.07 10 1 -0.22 -0.20 0.08 0.35 0.34 0.17 -0.26 -0.24 -0.17 11 1 0.04 -0.12 -0.22 -0.14 0.12 -0.44 -0.19 0.14 -0.45 12 1 -0.15 0.07 -0.08 -0.05 0.10 -0.19 -0.03 0.09 -0.16 13 1 -0.16 -0.26 0.16 0.13 -0.09 0.26 0.15 -0.05 0.25 14 1 -0.07 0.32 0.13 -0.24 -0.18 -0.13 0.23 0.07 0.09 15 1 0.32 -0.27 -0.10 0.09 -0.25 -0.06 -0.26 -0.06 -0.10 16 1 0.11 -0.21 -0.01 0.01 0.10 0.03 -0.24 -0.23 -0.18 10 11 12 A A A Frequencies -- 847.4648 861.8591 970.7667 Red. masses -- 2.1860 1.9004 1.4380 Frc consts -- 0.9250 0.8317 0.7985 IR Inten -- 2.1168 1.9201 3.7746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.01 0.12 0.09 -0.09 -0.02 0.06 0.05 2 6 0.05 0.13 0.14 0.10 0.08 -0.03 0.04 -0.08 -0.07 3 6 0.04 -0.06 -0.11 -0.09 -0.02 0.04 -0.02 0.02 0.04 4 6 0.06 -0.06 -0.02 -0.03 0.03 0.02 0.00 0.08 0.06 5 6 -0.02 -0.05 -0.01 -0.07 -0.05 0.02 -0.02 -0.05 -0.05 6 6 0.00 -0.10 -0.03 -0.01 -0.11 0.01 0.00 -0.02 0.00 7 1 -0.35 0.19 -0.35 0.14 -0.15 0.27 0.10 0.29 -0.11 8 1 0.20 0.05 0.30 0.30 -0.04 0.39 0.09 -0.09 -0.12 9 1 0.10 0.01 -0.07 0.03 -0.03 0.06 0.06 -0.05 0.03 10 1 0.22 -0.15 0.26 0.09 0.32 -0.08 -0.38 0.00 -0.34 11 1 -0.33 0.08 0.15 -0.20 0.00 0.01 -0.25 0.02 0.35 12 1 0.10 0.01 -0.07 -0.13 -0.18 -0.01 0.19 0.14 -0.04 13 1 0.24 0.18 -0.02 -0.02 0.00 0.02 0.34 0.16 0.08 14 1 -0.17 0.07 0.00 0.06 -0.19 -0.05 -0.04 -0.29 -0.11 15 1 0.12 -0.14 -0.06 -0.24 0.35 -0.03 0.12 -0.16 -0.02 16 1 0.08 -0.07 0.06 -0.20 -0.23 -0.19 0.16 -0.05 -0.04 13 14 15 A A A Frequencies -- 975.0189 979.9912 996.6012 Red. masses -- 1.3271 1.3865 1.4201 Frc consts -- 0.7433 0.7845 0.8310 IR Inten -- 71.9363 32.2344 5.2484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.02 -0.03 -0.04 -0.09 0.07 2 6 0.00 -0.03 0.01 -0.02 0.04 0.04 0.02 0.09 -0.03 3 6 -0.01 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.02 -0.03 4 6 0.05 0.04 0.01 0.12 0.06 0.03 -0.01 0.01 0.07 5 6 0.05 -0.05 0.13 -0.02 0.04 -0.04 0.04 0.04 0.03 6 6 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 0.04 -0.03 7 1 0.03 0.02 0.03 -0.05 -0.16 0.06 -0.15 -0.03 -0.15 8 1 0.04 -0.03 -0.10 0.00 0.03 0.06 -0.10 0.08 0.34 9 1 -0.06 0.05 0.01 -0.08 0.02 -0.03 0.18 -0.29 -0.09 10 1 -0.20 -0.21 -0.07 -0.29 -0.42 -0.06 -0.05 0.25 -0.21 11 1 -0.32 0.16 -0.50 0.25 -0.09 0.10 0.21 -0.03 -0.08 12 1 0.00 0.01 -0.04 -0.11 -0.10 0.03 -0.08 0.02 -0.07 13 1 -0.22 0.19 -0.56 -0.03 -0.17 0.26 -0.21 -0.01 -0.21 14 1 -0.24 -0.10 -0.10 -0.55 -0.27 -0.23 0.09 -0.41 -0.09 15 1 0.02 0.07 0.00 -0.08 0.11 0.01 0.04 -0.26 0.01 16 1 0.00 0.08 0.05 -0.10 0.04 0.03 0.15 -0.30 -0.17 16 17 18 A A A Frequencies -- 1039.4000 1051.8064 1054.1000 Red. masses -- 2.2512 1.1684 1.2224 Frc consts -- 1.4330 0.7616 0.8003 IR Inten -- 2.1094 3.2138 18.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 0.11 0.04 0.00 0.03 -0.04 0.00 -0.04 2 6 -0.20 0.09 -0.07 -0.04 0.03 -0.01 0.05 -0.03 0.02 3 6 0.06 0.02 -0.02 -0.05 -0.05 -0.03 0.03 0.03 0.04 4 6 0.03 -0.05 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.03 -0.07 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 6 6 -0.01 -0.01 -0.01 0.02 -0.01 0.04 0.03 -0.01 0.08 7 1 0.26 0.15 0.05 0.06 0.02 0.02 0.02 0.00 0.04 8 1 -0.35 0.12 0.11 -0.01 0.01 0.03 0.07 -0.03 -0.04 9 1 -0.25 -0.34 -0.23 0.46 0.37 0.23 -0.38 -0.17 -0.13 10 1 0.21 -0.02 0.16 -0.18 -0.22 -0.07 0.15 0.10 0.10 11 1 -0.22 0.00 0.22 0.08 -0.06 0.23 0.13 -0.07 0.27 12 1 0.04 0.06 -0.08 -0.19 0.11 -0.41 -0.25 0.20 -0.60 13 1 0.10 0.14 -0.14 -0.09 0.08 -0.24 -0.11 0.10 -0.29 14 1 -0.17 -0.12 -0.08 0.21 0.22 0.13 -0.19 -0.06 -0.08 15 1 0.25 0.01 0.11 0.02 -0.07 0.00 -0.14 -0.06 -0.07 16 1 -0.25 0.01 -0.10 -0.13 -0.01 -0.04 0.02 0.04 0.04 19 20 21 A A A Frequencies -- 1131.5751 1179.2483 1264.9990 Red. masses -- 1.5251 1.7781 1.4040 Frc consts -- 1.1506 1.4568 1.3237 IR Inten -- 2.7307 3.5460 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.02 0.00 0.07 0.13 0.04 0.00 0.02 2 6 -0.08 -0.05 0.03 -0.01 -0.01 -0.11 -0.05 -0.02 0.08 3 6 0.05 0.02 -0.06 0.00 0.03 0.09 0.09 0.00 -0.10 4 6 -0.03 0.00 0.04 0.01 0.00 -0.04 -0.05 0.02 0.05 5 6 -0.03 0.03 0.01 0.01 0.07 0.02 0.01 0.00 0.00 6 6 0.05 -0.10 0.04 0.00 -0.11 -0.08 -0.02 0.01 -0.02 7 1 -0.24 -0.06 -0.10 -0.13 0.19 -0.21 0.01 -0.02 0.02 8 1 -0.07 -0.02 -0.20 0.51 -0.19 0.02 0.43 -0.15 -0.09 9 1 0.18 -0.18 -0.10 -0.23 0.09 0.07 0.08 -0.08 -0.14 10 1 -0.09 0.15 -0.16 0.01 -0.14 0.08 -0.10 0.19 -0.17 11 1 0.12 -0.03 -0.08 0.29 -0.05 -0.10 0.03 -0.01 0.02 12 1 -0.27 -0.21 -0.16 -0.15 -0.28 0.03 0.02 0.00 0.03 13 1 -0.20 -0.13 0.05 -0.25 -0.15 0.03 0.00 0.01 -0.02 14 1 0.18 -0.16 0.01 -0.11 0.17 0.01 0.13 -0.14 0.00 15 1 0.41 0.38 0.14 0.06 -0.27 0.00 -0.36 -0.24 -0.12 16 1 0.27 0.08 0.12 -0.15 -0.05 -0.14 -0.52 0.31 0.17 22 23 24 A A A Frequencies -- 1293.4027 1355.3819 1358.2742 Red. masses -- 1.2849 1.2174 1.2306 Frc consts -- 1.2665 1.3177 1.3376 IR Inten -- 0.4371 0.1615 0.8587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.03 0.03 0.01 0.00 0.02 0.00 2 6 0.04 -0.01 0.04 -0.01 0.00 -0.01 -0.02 -0.01 0.02 3 6 -0.01 -0.01 -0.03 0.01 0.02 -0.05 -0.01 -0.02 0.06 4 6 0.00 -0.01 0.01 0.01 -0.05 0.06 0.00 0.04 -0.06 5 6 0.01 0.05 0.01 0.05 -0.04 -0.03 0.06 -0.03 -0.04 6 6 0.00 -0.10 -0.04 -0.03 0.04 0.02 -0.04 0.04 0.02 7 1 0.56 0.47 0.19 -0.08 0.00 -0.07 0.07 0.07 0.03 8 1 -0.46 0.16 0.01 -0.09 0.03 0.00 0.02 -0.02 0.00 9 1 0.03 0.02 -0.01 -0.39 0.48 0.03 0.39 -0.46 -0.02 10 1 0.02 0.03 0.01 0.01 -0.04 0.04 0.00 0.00 -0.01 11 1 0.19 -0.02 -0.11 0.00 -0.01 0.01 0.04 -0.01 -0.02 12 1 0.02 -0.11 -0.01 -0.43 -0.32 0.12 -0.48 -0.35 0.14 13 1 -0.11 -0.08 0.04 0.21 0.12 -0.08 0.26 0.15 -0.08 14 1 0.02 -0.07 -0.01 0.20 -0.24 0.03 -0.17 0.23 -0.02 15 1 -0.20 -0.16 -0.11 -0.21 -0.08 -0.07 -0.14 -0.08 -0.05 16 1 -0.02 0.06 0.07 0.22 -0.06 -0.01 0.11 0.02 0.05 25 26 27 A A A Frequencies -- 1367.3495 1396.8423 1493.8822 Red. masses -- 1.2608 1.3410 1.1728 Frc consts -- 1.3888 1.5416 1.5421 IR Inten -- 1.3903 4.2507 2.3286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.02 0.08 0.08 0.05 -0.02 0.01 0.00 2 6 0.10 0.00 -0.03 0.09 -0.06 -0.01 0.02 -0.01 0.02 3 6 0.01 -0.02 -0.02 -0.01 -0.03 0.02 -0.06 0.08 0.00 4 6 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.02 5 6 0.03 -0.02 -0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 6 6 -0.01 0.02 0.03 0.03 0.01 -0.02 0.05 0.03 -0.02 7 1 0.01 0.07 0.00 -0.49 -0.22 -0.24 0.03 -0.05 0.13 8 1 -0.15 0.07 -0.01 -0.56 0.15 -0.07 0.05 -0.01 -0.16 9 1 -0.08 0.07 0.00 0.05 -0.06 0.03 0.15 -0.17 -0.05 10 1 -0.01 0.09 -0.06 0.00 0.07 -0.05 0.09 -0.38 0.42 11 1 0.01 0.00 -0.03 -0.12 0.03 0.09 -0.30 0.11 0.17 12 1 -0.24 -0.17 0.06 0.02 -0.01 -0.01 -0.11 -0.11 0.03 13 1 0.14 0.07 -0.02 -0.14 -0.09 0.02 -0.22 -0.22 0.05 14 1 -0.03 0.00 0.00 -0.10 0.10 0.00 0.34 -0.36 -0.09 15 1 0.50 0.17 0.19 -0.31 -0.18 -0.11 0.08 -0.15 -0.04 16 1 -0.69 0.11 -0.08 -0.22 0.07 0.01 -0.13 -0.07 -0.04 28 29 30 A A A Frequencies -- 1499.5463 1528.8169 1531.7411 Red. masses -- 1.1911 1.0969 1.1049 Frc consts -- 1.5780 1.5105 1.5274 IR Inten -- 2.4003 10.1446 4.4459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.02 0.07 -0.03 0.00 -0.04 0.01 2 6 -0.03 0.02 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.07 3 6 0.04 -0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 5 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.07 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 7 1 0.14 0.04 0.11 -0.05 -0.38 0.50 0.00 0.16 -0.24 8 1 0.05 -0.01 0.09 -0.04 -0.03 0.29 -0.03 -0.09 0.61 9 1 -0.10 0.11 0.03 -0.01 0.03 0.00 0.05 -0.02 0.00 10 1 -0.06 0.25 -0.27 0.00 0.01 -0.02 0.02 -0.10 0.11 11 1 -0.48 0.18 0.27 0.09 -0.03 -0.06 -0.07 0.03 0.04 12 1 -0.16 -0.17 0.04 0.03 0.02 0.02 -0.02 0.00 -0.01 13 1 -0.36 -0.35 0.07 0.08 0.07 0.00 -0.05 -0.05 0.00 14 1 -0.22 0.23 0.06 -0.01 0.01 0.01 0.10 -0.09 -0.02 15 1 0.05 -0.09 -0.02 0.36 -0.48 -0.16 -0.12 0.23 0.09 16 1 0.11 0.01 0.02 0.09 0.27 0.10 0.10 0.58 0.23 31 32 33 A A A Frequencies -- 1725.5105 1726.5941 3007.4397 Red. masses -- 4.3921 4.4006 1.0650 Frc consts -- 7.7048 7.7294 5.6753 IR Inten -- 7.4198 7.2656 27.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.05 0.03 -0.01 -0.01 0.04 -0.05 2 6 0.03 -0.05 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 3 6 -0.22 0.32 -0.08 -0.06 0.08 -0.02 0.00 0.00 0.00 4 6 0.18 -0.29 0.11 0.05 -0.07 0.03 0.00 0.00 0.00 5 6 -0.08 -0.02 0.03 0.32 0.09 -0.13 0.00 0.00 0.00 6 6 0.09 0.04 -0.03 -0.35 -0.14 0.13 0.00 0.00 0.00 7 1 0.02 0.03 -0.03 -0.12 -0.11 -0.01 0.20 -0.21 -0.18 8 1 0.12 -0.06 -0.06 0.01 0.00 -0.03 0.08 0.26 0.03 9 1 0.27 -0.19 -0.21 0.07 -0.05 -0.05 0.00 0.00 0.00 10 1 0.11 0.13 -0.41 0.03 0.03 -0.10 0.00 0.00 0.00 11 1 0.05 -0.09 -0.04 -0.21 0.34 0.19 0.00 -0.01 0.00 12 1 -0.05 -0.09 -0.01 0.16 0.36 0.02 0.01 -0.01 -0.01 13 1 0.05 0.12 0.01 -0.20 -0.46 -0.03 0.00 0.01 0.00 14 1 -0.34 0.24 0.28 -0.09 0.06 0.07 0.00 0.00 0.00 15 1 -0.05 -0.01 0.00 0.06 0.11 0.03 -0.13 -0.31 0.83 16 1 -0.12 0.10 0.04 -0.06 0.01 -0.01 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 3019.3218 3071.8079 3082.6546 Red. masses -- 1.0641 1.0930 1.0958 Frc consts -- 5.7153 6.0767 6.1351 IR Inten -- 38.5047 28.1718 26.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 -0.04 -0.05 -0.02 0.01 0.03 2 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 -0.02 -0.05 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 -0.01 -0.51 0.55 0.42 0.22 -0.24 -0.18 8 1 0.27 0.82 0.08 0.08 0.25 0.04 0.09 0.27 0.04 9 1 0.00 -0.01 0.02 -0.01 -0.02 0.06 -0.03 -0.06 0.14 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 -0.02 0.03 0.02 13 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.04 0.10 -0.25 -0.02 -0.09 0.20 0.02 0.09 -0.21 16 1 -0.05 -0.18 0.37 0.04 0.13 -0.32 0.09 0.32 -0.76 37 38 39 A A A Frequencies -- 3134.3217 3151.9403 3160.0781 Red. masses -- 1.0840 1.0626 1.0673 Frc consts -- 6.2744 6.2200 6.2797 IR Inten -- 32.6052 19.9831 5.6084 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 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.03 5 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 -0.19 -0.33 0.87 0.00 0.00 -0.01 -0.04 -0.08 0.20 10 1 0.16 -0.11 -0.13 0.00 0.00 0.00 -0.40 0.27 0.34 11 1 0.00 0.00 0.00 0.22 0.52 0.05 -0.01 -0.02 0.00 12 1 0.01 -0.01 -0.01 0.29 -0.40 -0.25 0.03 -0.04 -0.02 13 1 0.00 0.00 0.00 0.32 -0.42 -0.27 -0.02 0.03 0.02 14 1 -0.02 -0.04 0.10 0.00 0.00 -0.01 0.14 0.28 -0.70 15 1 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 16 1 -0.02 -0.05 0.13 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 3162.3387 3241.5867 3244.7067 Red. masses -- 1.0887 1.1137 1.1143 Frc consts -- 6.4148 6.8952 6.9117 IR Inten -- 6.3876 27.5519 27.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 5 6 -0.04 0.01 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 6 6 0.04 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.03 0.04 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.04 -0.10 10 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 11 1 0.09 0.23 0.02 0.32 0.71 0.05 0.00 0.00 0.00 12 1 -0.42 0.58 0.36 -0.08 0.11 0.07 0.00 0.00 0.00 13 1 0.29 -0.37 -0.24 -0.34 0.41 0.27 0.00 0.00 0.00 14 1 0.01 0.02 -0.05 0.00 0.00 0.00 0.10 0.24 -0.56 15 1 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 ------------------- - 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 -- 254.60087 977.892071127.14719 X 0.99995 -0.00733 -0.00646 Y 0.00732 0.99997 -0.00172 Z 0.00647 0.00168 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34019 0.08857 0.07684 Rotational constants (GHZ): 7.08851 1.84554 1.60116 Zero-point vibrational energy 377001.0 (Joules/Mol) 90.10540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.49 144.21 176.15 383.01 505.96 (Kelvin) 590.89 678.72 901.32 1007.94 1219.31 1240.02 1396.72 1402.83 1409.99 1433.89 1495.46 1513.31 1516.61 1628.08 1696.67 1820.05 1860.92 1950.09 1954.25 1967.31 2009.74 2149.36 2157.51 2199.62 2203.83 2482.62 2484.18 4327.03 4344.13 4419.64 4435.25 4509.58 4534.93 4546.64 4549.89 4663.91 4668.40 Zero-point correction= 0.143592 (Hartree/Particle) Thermal correction to Energy= 0.150765 Thermal correction to Enthalpy= 0.151709 Thermal correction to Gibbs Free Energy= 0.112156 Sum of electronic and zero-point Energies= -234.415745 Sum of electronic and thermal Energies= -234.408572 Sum of electronic and thermal Enthalpies= -234.407628 Sum of electronic and thermal Free Energies= -234.447181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.606 25.001 83.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.131 Vibrational 92.829 19.039 16.987 Vibration 1 0.599 1.967 4.062 Vibration 2 0.604 1.949 3.450 Vibration 3 0.610 1.930 3.062 Vibration 4 0.672 1.735 1.621 Vibration 5 0.728 1.572 1.159 Vibration 6 0.775 1.447 0.924 Vibration 7 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.258297D-51 -51.587881 -118.785485 Total V=0 0.288245D+15 14.459761 33.294830 Vib (Bot) 0.466026D-64 -64.331590 -148.128960 Vib (Bot) 1 0.281160D+01 0.448954 1.033754 Vib (Bot) 2 0.204743D+01 0.311210 0.716587 Vib (Bot) 3 0.166819D+01 0.222246 0.511740 Vib (Bot) 4 0.727392D+00 -0.138231 -0.318289 Vib (Bot) 5 0.524082D+00 -0.280601 -0.646107 Vib (Bot) 6 0.430568D+00 -0.365959 -0.842651 Vib (Bot) 7 0.357040D+00 -0.447283 -1.029906 Vib (V=0) 0.520058D+02 1.716052 3.951355 Vib (V=0) 1 0.335571D+01 0.525785 1.210665 Vib (V=0) 2 0.260760D+01 0.416241 0.958431 Vib (V=0) 3 0.224151D+01 0.350541 0.807150 Vib (V=0) 4 0.138267D+01 0.140717 0.324014 Vib (V=0) 5 0.122434D+01 0.087900 0.202398 Vib (V=0) 6 0.115984D+01 0.064398 0.148282 Vib (V=0) 7 0.111439D+01 0.047038 0.108309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189632D+06 5.277912 12.152842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002007 0.000029420 -0.000013038 2 6 0.000015406 0.000015790 0.000026830 3 6 -0.000011766 -0.000008786 -0.000010472 4 6 -0.000004517 -0.000002086 0.000001982 5 6 0.000003240 -0.000006961 0.000004371 6 6 -0.000000487 -0.000016081 -0.000001555 7 1 0.000000694 -0.000006013 0.000002705 8 1 0.000002551 -0.000001932 -0.000001691 9 1 -0.000000917 -0.000002461 0.000003762 10 1 -0.000000589 0.000004500 0.000002525 11 1 -0.000002593 0.000001223 -0.000008256 12 1 0.000003037 -0.000000535 -0.000001402 13 1 -0.000003333 0.000003831 -0.000006933 14 1 0.000004488 0.000003718 0.000002853 15 1 -0.000003260 -0.000005961 0.000004001 16 1 0.000000053 -0.000007667 -0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029420 RMS 0.000008418 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 --- 0.00057 0.00080 0.00129 0.00557 0.00963 Eigenvalues --- 0.01306 0.01558 0.02723 0.03085 0.04864 Eigenvalues --- 0.04917 0.05245 0.05296 0.06411 0.06761 Eigenvalues --- 0.07482 0.08534 0.08897 0.10229 0.10558 Eigenvalues --- 0.13161 0.14642 0.16172 0.17155 0.19033 Eigenvalues --- 0.21087 0.23466 0.23689 0.31948 0.39469 Eigenvalues --- 0.51844 0.56970 0.61912 0.67028 0.74864 Eigenvalues --- 0.77693 0.81776 0.86347 0.95290 0.95784 Eigenvalues --- 1.48202 1.48586 Angle between quadratic step and forces= 83.52 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000001 -0.000003 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.35372 0.00000 0.00000 0.00001 0.00001 -1.35371 Y1 -1.78748 0.00003 0.00000 -0.00009 -0.00009 -1.78757 Z1 0.45968 -0.00001 0.00000 -0.00011 -0.00011 0.45957 X2 1.26773 0.00002 0.00000 0.00014 0.00014 1.26787 Y2 -1.71943 0.00002 0.00000 -0.00034 -0.00034 -1.71978 Z2 -0.87272 0.00003 0.00000 0.00011 0.00010 -0.87262 X3 3.23316 -0.00001 0.00000 -0.00002 -0.00002 3.23314 Y3 -0.24862 -0.00001 0.00000 -0.00009 -0.00009 -0.24871 Z3 0.57560 -0.00001 0.00000 -0.00009 -0.00010 0.57550 X4 4.44825 0.00000 0.00000 -0.00057 -0.00057 4.44768 Y4 1.80085 0.00000 0.00000 0.00029 0.00029 1.80114 Z4 -0.27357 0.00000 0.00000 0.00002 0.00001 -0.27355 X5 -4.90662 0.00000 0.00000 0.00026 0.00026 -4.90636 Y5 1.29217 -0.00001 0.00000 0.00028 0.00027 1.29244 Z5 -0.34411 0.00000 0.00000 0.00008 0.00008 -0.34403 X6 -2.61795 0.00000 0.00000 0.00023 0.00023 -2.61772 Y6 0.76198 -0.00002 0.00000 -0.00005 -0.00006 0.76193 Z6 0.59244 0.00000 0.00000 -0.00003 -0.00003 0.59240 X7 -2.58459 0.00000 0.00000 0.00000 0.00001 -2.58458 Y7 -3.12914 -0.00001 0.00000 -0.00004 -0.00005 -3.12919 Z7 -0.53370 0.00000 0.00000 -0.00019 -0.00019 -0.53389 X8 1.91569 0.00000 0.00000 0.00013 0.00014 1.91583 Y8 -3.68252 0.00000 0.00000 -0.00041 -0.00041 -3.68293 Z8 -1.10367 0.00000 0.00000 0.00055 0.00054 -1.10312 X9 3.65281 0.00000 0.00000 0.00031 0.00032 3.65313 Y9 -0.95602 0.00000 0.00000 -0.00017 -0.00016 -0.95618 Z9 2.46841 0.00000 0.00000 -0.00019 -0.00019 2.46821 X10 5.85197 0.00000 0.00000 -0.00075 -0.00075 5.85122 Y10 2.78012 0.00000 0.00000 0.00053 0.00054 2.78066 Z10 0.85893 0.00000 0.00000 0.00005 0.00004 0.85897 X11 -5.73054 0.00000 0.00000 0.00055 0.00055 -5.72999 Y11 3.16671 0.00000 0.00000 0.00041 0.00041 3.16712 Z11 -0.20400 -0.00001 0.00000 0.00007 0.00008 -0.20392 X12 -1.52948 0.00000 0.00000 0.00046 0.00046 -1.52902 Y12 2.25035 0.00000 0.00000 -0.00020 -0.00021 2.25014 Z12 1.51140 0.00000 0.00000 -0.00005 -0.00005 1.51136 X13 -6.04899 0.00000 0.00000 0.00000 0.00001 -6.04899 Y13 -0.13483 0.00000 0.00000 0.00057 0.00056 -0.13426 Z13 -1.28537 -0.00001 0.00000 -0.00006 -0.00006 -1.28542 X14 4.08628 0.00000 0.00000 -0.00082 -0.00082 4.08546 Y14 2.57165 0.00000 0.00000 0.00047 0.00047 2.57212 Z14 -2.14406 0.00000 0.00000 0.00015 0.00014 -2.14392 X15 -1.08588 0.00000 0.00000 -0.00023 -0.00022 -1.08609 Y15 -2.53682 -0.00001 0.00000 -0.00025 -0.00025 -2.53707 Z15 2.38411 0.00000 0.00000 -0.00011 -0.00012 2.38399 X16 1.04763 0.00000 0.00000 0.00024 0.00024 1.04787 Y16 -0.92630 -0.00001 0.00000 -0.00088 -0.00088 -0.92717 Z16 -2.77596 -0.00001 0.00000 -0.00014 -0.00015 -2.77611 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-7.359727D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 00:54:40 2012.