Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1 _opt3_fre.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 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=3900000,71=2,75=-5,140=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25944 -0.70688 -0.28511 H -1.84493 -1.22477 -1.04429 C -0.37803 -1.41065 0.50966 H -0.06287 -1.04032 1.4802 H -0.26316 -2.48093 0.40078 C -0.3812 1.40986 0.50976 H -0.06466 1.03996 1.48001 H -0.26882 2.48043 0.40116 C -1.26112 0.70422 -0.28496 H -1.84805 1.22091 -1.04386 C 1.45567 0.69242 -0.25427 H 1.29107 1.2442 -1.1719 H 1.98233 1.24945 0.51045 C 1.45734 -0.68935 -0.25385 H 1.98546 -1.24455 0.5112 H 1.29431 -1.24209 -1.17118 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 -1.259441 -0.706876 -0.285108 2 1 0 -1.844931 -1.224774 -1.044292 3 6 0 -0.378030 -1.410650 0.509656 4 1 0 -0.062865 -1.040318 1.480202 5 1 0 -0.263163 -2.480933 0.400782 6 6 0 -0.381196 1.409859 0.509758 7 1 0 -0.064658 1.039963 1.480012 8 1 0 -0.268819 2.480428 0.401158 9 6 0 -1.261124 0.704216 -0.284956 10 1 0 -1.848046 1.220905 -1.043858 11 6 0 1.455667 0.692424 -0.254265 12 1 0 1.291069 1.244195 -1.171899 13 1 0 1.982329 1.249451 0.510445 14 6 0 1.457344 -0.689353 -0.253846 15 1 0 1.985462 -1.244550 0.511197 16 1 0 1.294305 -1.242088 -1.171183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379795 2.145018 0.000000 4 H 2.158540 3.095618 1.085557 0.000000 5 H 2.147159 2.483579 1.081921 1.811253 0.000000 6 C 2.425633 3.391000 2.820511 2.654518 3.894107 7 H 2.755830 3.830211 2.654298 2.080282 3.687933 8 H 3.407521 4.278081 3.894122 3.688144 4.961364 9 C 1.411093 2.153700 2.425680 2.755904 3.407541 10 H 2.153717 2.445681 3.391082 3.830258 4.278136 11 C 3.054636 3.897915 2.892912 2.883871 3.667923 12 H 3.331393 3.993318 3.558331 3.753102 4.331921 13 H 3.869004 4.815279 3.556323 3.219672 4.355459 14 C 2.717021 3.437514 2.114664 2.332624 2.568743 15 H 3.384168 4.134229 2.369322 2.275154 2.568492 16 H 2.755576 3.141847 2.377044 2.985375 2.536044 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.081915 1.811228 0.000000 9 C 1.379774 2.158557 2.147173 0.000000 10 H 2.145012 3.095664 2.483632 1.089668 0.000000 11 C 2.114831 2.332357 2.569122 2.716990 3.437625 12 H 2.377369 2.985354 2.536933 2.755346 3.141812 13 H 2.368962 2.274665 2.568057 3.383775 4.133817 14 C 2.893097 2.883277 3.668267 3.055007 3.898565 15 H 3.556256 3.218788 4.355382 3.869350 4.815854 16 H 3.558889 3.752782 4.332752 3.332224 3.994611 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082790 1.818832 0.000000 14 C 1.381778 2.146876 2.149119 0.000000 15 H 2.149066 3.083642 2.494003 1.082794 0.000000 16 H 2.146884 2.486285 3.083669 1.083330 1.818820 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 1.259441 0.706876 -0.285108 2 1 0 1.844931 1.224774 -1.044292 3 6 0 0.378030 1.410650 0.509656 4 1 0 0.062865 1.040318 1.480202 5 1 0 0.263164 2.480933 0.400782 6 6 0 0.381196 -1.409859 0.509758 7 1 0 0.064658 -1.039963 1.480012 8 1 0 0.268819 -2.480428 0.401158 9 6 0 1.261124 -0.704216 -0.284956 10 1 0 1.848046 -1.220905 -1.043858 11 6 0 -1.455667 -0.692424 -0.254265 12 1 0 -1.291069 -1.244195 -1.171899 13 1 0 -1.982329 -1.249451 0.510445 14 6 0 -1.457344 0.689353 -0.253846 15 1 0 -1.985462 1.244550 0.511197 16 1 0 -1.294305 1.242088 -1.171183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992219 3.8660972 2.4555982 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471335434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.112860213817 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.26D-08 Max=3.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.39D-09 Max=8.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153943 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268505 7 H 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 C 0.000000 4.280362 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.153943 2 H 0.137507 3 C -0.268419 4 H 0.149203 5 H 0.134660 6 C -0.268505 7 H 0.149218 8 H 0.134668 9 C -0.153850 10 H 0.137502 11 C -0.280318 12 H 0.143864 13 H 0.137456 14 C -0.280362 15 H 0.137451 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 3 C 0.015445 6 C 0.015381 9 C -0.016349 11 C 0.001002 14 C 0.000957 APT charges: 1 1 C -0.194488 2 H 0.154282 3 C -0.219684 4 H 0.122221 5 H 0.154943 6 C -0.219879 7 H 0.122231 8 H 0.154952 9 C -0.194233 10 H 0.154276 11 C -0.303719 12 H 0.135702 13 H 0.150708 14 C -0.303834 15 H 0.150709 16 H 0.135736 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040206 3 C 0.057480 6 C 0.057304 9 C -0.039957 11 C -0.017309 14 C -0.017389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471335434D+02 E-N=-2.461441673038D+02 KE=-2.102704933979D+01 Exact polarizability: 62.759 -0.008 67.157 -6.718 -0.009 33.556 Approx polarizability: 52.477 -0.010 60.151 -7.646 -0.008 24.970 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 --- -948.4795 -3.5447 -1.4817 -0.1250 -0.0062 1.9781 Low frequencies --- 5.3943 145.1227 200.5455 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5150164 4.9011633 3.6316502 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 -- -948.4795 145.1225 200.5455 Red. masses -- 6.8313 2.0456 4.7241 Frc consts -- 3.6209 0.0254 0.1119 IR Inten -- 15.7414 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 3 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 5 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 6 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 7 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 8 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 9 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 10 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.30 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3487 355.0779 406.8821 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 5 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 8 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 9 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 10 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.5411 592.4238 662.0151 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5609 3.2306 5.9866 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 3 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 5 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 6 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 7 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 8 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 9 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 10 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9483 796.7996 863.1660 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7876 0.0022 9.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 3 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 4 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 5 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 6 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 7 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 8 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 9 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 10 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0324 924.2208 927.0762 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8631 26.8051 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 3 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 5 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 6 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 10 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6873 973.5476 1035.6158 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4529 2.0745 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 4 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 5 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 9 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8369 1092.3081 1092.6848 Red. masses -- 1.4826 1.2134 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1540 111.4106 2.1269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 2 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 3 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 4 1 0.15 -0.31 -0.10 0.32 0.05 0.11 0.34 0.14 0.15 5 1 -0.39 0.05 0.28 0.24 0.04 0.15 0.33 0.03 0.10 6 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 7 1 -0.15 -0.31 0.10 0.34 -0.06 0.12 -0.31 0.13 -0.14 8 1 0.39 0.05 -0.28 0.26 -0.04 0.15 -0.31 0.03 -0.09 9 6 0.01 -0.06 -0.07 0.00 0.01 0.02 -0.01 0.02 0.00 10 1 0.04 -0.20 0.06 0.00 0.05 0.00 0.00 0.08 -0.04 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.20 0.04 -0.05 0.38 -0.08 0.11 -0.33 0.01 -0.07 13 1 -0.13 0.02 -0.08 0.31 -0.08 0.16 -0.25 0.09 -0.13 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.13 0.02 0.08 0.30 0.07 0.15 0.27 0.09 0.14 16 1 0.20 0.04 0.05 0.35 0.08 0.11 0.36 0.01 0.07 22 23 24 A A A Frequencies -- 1132.4297 1176.4515 1247.8461 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 5 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 6 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 7 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 8 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0752 1306.1303 1324.1651 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1916 0.3224 23.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 5 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 6 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 8 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2315 1388.7003 1443.9539 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6791 15.5374 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 4 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 5 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 7 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 8 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 10 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8440 1609.6488 2704.6881 Red. masses -- 8.9515 7.0473 1.0872 Frc consts -- 13.6004 10.7581 4.6859 IR Inten -- 1.6023 0.1674 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 3 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 5 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 6 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 7 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 9 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7051 2711.7496 2735.8132 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4360 10.0242 86.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 3 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 -0.01 -0.01 0.03 5 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 6 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 8 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 9 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 13 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 16 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0814 2758.4268 2762.5908 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8985 90.6975 28.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 4 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 5 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 6 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 7 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 8 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 9 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7511 2771.6694 2774.1281 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1434 24.7785 141.0053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 5 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 8 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 9 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 11 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 13 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 16 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 ------------------- - 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 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 6 and mass 12.00000 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 -- 410.24101 466.81217 734.94971 X 0.99964 -0.00050 -0.02686 Y 0.00049 1.00000 -0.00003 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86610 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09383 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.54 391.85 510.88 585.41 (Kelvin) 672.69 852.36 952.49 1025.77 1146.42 1241.90 1292.07 1329.75 1333.85 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.53 2310.45 2315.92 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128941D-45 -45.889607 -105.664726 Total V=0 0.356872D+14 13.552512 31.205813 Vib (Bot) 0.328495D-58 -58.483471 -134.663168 Vib (Bot) 1 0.139916D+01 0.145868 0.335874 Vib (Bot) 2 0.994057D+00 -0.002589 -0.005961 Vib (Bot) 3 0.708758D+00 -0.149502 -0.344241 Vib (Bot) 4 0.517882D+00 -0.285769 -0.658007 Vib (Bot) 5 0.435836D+00 -0.360677 -0.830488 Vib (Bot) 6 0.361515D+00 -0.441873 -1.017451 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909179D+01 0.958649 2.207372 Vib (V=0) 1 0.198582D+01 0.297940 0.686031 Vib (V=0) 2 0.161272D+01 0.207559 0.477923 Vib (V=0) 3 0.136737D+01 0.135887 0.312892 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111700D+01 0.048055 0.110650 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029608 -0.000049121 0.000019605 2 1 -0.000004350 -0.000002695 0.000004643 3 6 -0.000038797 0.000013944 -0.000013812 4 1 -0.000007067 -0.000001271 0.000004531 5 1 -0.000001478 0.000001175 -0.000001125 6 6 -0.000033533 -0.000014934 -0.000010757 7 1 -0.000021625 0.000004399 0.000017248 8 1 -0.000000205 -0.000002295 -0.000006361 9 6 0.000030231 0.000041422 0.000017793 10 1 -0.000001801 0.000001904 0.000002341 11 6 0.000006916 -0.000045540 -0.000008392 12 1 0.000008849 0.000002686 0.000000926 13 1 0.000017781 -0.000003849 -0.000009550 14 6 0.000002932 0.000055757 -0.000011864 15 1 0.000001516 -0.000001417 -0.000003570 16 1 0.000011021 -0.000000166 -0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055757 RMS 0.000018842 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 --- -0.36041 0.00161 0.00663 0.00705 0.01164 Eigenvalues --- 0.01176 0.02167 0.02177 0.02593 0.03065 Eigenvalues --- 0.03210 0.03336 0.03558 0.03804 0.05322 Eigenvalues --- 0.06014 0.06346 0.06538 0.08203 0.08960 Eigenvalues --- 0.10261 0.10924 0.12733 0.13480 0.14702 Eigenvalues --- 0.15199 0.18642 0.24281 0.25061 0.27768 Eigenvalues --- 0.35456 0.44659 0.46438 0.53905 0.56076 Eigenvalues --- 0.61754 0.63669 0.65415 0.92235 0.96552 Eigenvalues --- 1.22099 1.22449 Eigenvalue 1 is -3.60D-01 should be greater than 0.000000 Eigenvector: X6 X3 X11 X14 Y14 1 0.43477 0.43471 -0.43044 -0.43021 -0.17614 Y11 Z14 Z11 Y9 Y1 1 0.17519 0.16949 0.16946 -0.13884 0.13877 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000009 0.000006 0.000003 0.000004 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.38000 0.00003 0.00000 -0.00001 0.00000 -2.38000 Y1 -1.33580 -0.00005 0.00000 -0.00023 -0.00026 -1.33606 Z1 -0.53878 0.00002 0.00000 0.00022 0.00024 -0.53854 X2 -3.48641 0.00000 0.00000 -0.00028 -0.00027 -3.48669 Y2 -2.31449 0.00000 0.00000 -0.00033 -0.00035 -2.31484 Z2 -1.97343 0.00000 0.00000 0.00049 0.00051 -1.97291 X3 -0.71437 -0.00004 0.00000 -0.00016 -0.00014 -0.71452 Y3 -2.66574 0.00001 0.00000 -0.00008 -0.00009 -2.66583 Z3 0.96311 -0.00001 0.00000 0.00028 0.00029 0.96340 X4 -0.11880 -0.00001 0.00000 -0.00002 0.00000 -0.11879 Y4 -1.96592 0.00000 0.00000 0.00005 0.00004 -1.96588 Z4 2.79718 0.00000 0.00000 0.00020 0.00020 2.79738 X5 -0.49731 0.00000 0.00000 -0.00001 0.00002 -0.49729 Y5 -4.68828 0.00000 0.00000 -0.00006 -0.00007 -4.68835 Z5 0.75737 0.00000 0.00000 0.00035 0.00036 0.75773 X6 -0.72036 -0.00003 0.00000 -0.00013 -0.00014 -0.72050 Y6 2.66425 -0.00001 0.00000 0.00000 -0.00001 2.66423 Z6 0.96330 -0.00001 0.00000 -0.00006 -0.00005 0.96325 X7 -0.12219 -0.00002 0.00000 -0.00102 -0.00102 -0.12321 Y7 1.96525 0.00000 0.00000 0.00049 0.00048 1.96572 Z7 2.79682 0.00002 0.00000 0.00045 0.00045 2.79727 X8 -0.50799 0.00000 0.00000 0.00020 0.00018 -0.50781 Y8 4.68733 0.00000 0.00000 -0.00009 -0.00010 4.68723 Z8 0.75808 -0.00001 0.00000 -0.00062 -0.00061 0.75747 X9 -2.38318 0.00003 0.00000 0.00019 0.00018 -2.38299 Y9 1.33078 0.00004 0.00000 -0.00011 -0.00013 1.33064 Z9 -0.53849 0.00002 0.00000 -0.00014 -0.00012 -0.53861 X10 -3.49230 0.00000 0.00000 0.00045 0.00043 -3.49188 Y10 2.30718 0.00000 0.00000 -0.00029 -0.00032 2.30686 Z10 -1.97261 0.00000 0.00000 -0.00046 -0.00043 -1.97304 X11 2.75081 0.00001 0.00000 0.00018 0.00017 2.75098 Y11 1.30849 -0.00005 0.00000 0.00007 0.00008 1.30857 Z11 -0.48049 -0.00001 0.00000 0.00025 0.00024 -0.48025 X12 2.43977 0.00001 0.00000 0.00055 0.00053 2.44029 Y12 2.35119 0.00000 0.00000 0.00069 0.00069 2.35188 Z12 -2.21457 0.00000 0.00000 0.00054 0.00054 -2.21403 X13 3.74606 0.00002 0.00000 0.00055 0.00054 3.74660 Y13 2.36112 0.00000 0.00000 -0.00049 -0.00048 2.36064 Z13 0.96460 -0.00001 0.00000 0.00042 0.00041 0.96501 X14 2.75398 0.00000 0.00000 -0.00007 -0.00007 2.75391 Y14 -1.30269 0.00006 0.00000 0.00023 0.00024 -1.30245 Z14 -0.47970 -0.00001 0.00000 -0.00047 -0.00048 -0.48018 X15 3.75198 0.00000 0.00000 -0.00011 -0.00009 3.75189 Y15 -2.35186 0.00000 0.00000 -0.00036 -0.00035 -2.35221 Z15 0.96602 0.00000 0.00000 -0.00087 -0.00088 0.96514 X16 2.44588 0.00001 0.00000 -0.00031 -0.00031 2.44557 Y16 -2.34721 0.00000 0.00000 0.00064 0.00065 -2.34656 Z16 -2.21322 0.00000 0.00000 -0.00068 -0.00068 -2.21390 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-5.530558D-08 Optimization completed. -- Stationary point found. 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0000017,0.00000166|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:22:51 2017.