Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7924. 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 23-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Al der\Exo\wlt_exercise 3_other DA_exo_postfrozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------------------------------------------- wlt_exercise 3_other DA_exo_postfrozen_TS_opt --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42415 1.28483 0. C -1.36806 2.65747 -0.07924 C -2.33788 3.40358 -0.90656 C -2.98679 2.62461 -1.99446 C -2.51505 1.22201 -2.14412 C -2.02684 0.5363 -1.04659 H -0.91021 0.7504 0.79964 H -0.81529 3.23795 0.65919 H -2.80869 0.69505 -3.05411 H -1.96059 -0.54616 -1.04333 C -3.94806 3.11026 -2.79219 C -2.6162 4.6929 -0.65933 H -4.34122 4.11407 -2.70954 H -4.40964 2.53893 -3.58466 H -2.14576 5.26057 0.12992 H -3.32532 5.27271 -1.23095 S 0.0645 2.66378 -2.02965 O 0.42102 4.03205 -2.17584 O -0.78737 1.77842 -2.81452 Add virtual bond connecting atoms O19 and C5 Dist= 3.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4209 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4771 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4871 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4874 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3402 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3832 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9349 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4215 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4579 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7887 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.8066 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6216 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8606 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3262 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.2173 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.1989 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4159 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.9591 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6172 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9743 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9826 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 92.6872 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.1328 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 95.8731 calculate D2E/DX2 analytically ! ! A18 A(9,5,19) 95.1727 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.2308 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.8479 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.2499 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 123.485 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 123.4592 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0558 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 123.3169 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 123.683 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.5097 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 120.6525 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 24.154 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.2845 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -163.0085 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4469 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6276 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.3567 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3512 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.6221 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -22.324 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 156.5769 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.3556 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.7435 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -3.1363 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 175.8549 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 177.987 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -3.0218 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 1.2141 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -179.2989 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) -179.9707 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) -0.4837 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 28.244 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.3032 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) -70.1121 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -150.7836 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 13.6692 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) 110.8602 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -0.3785 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 179.5875 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 178.5627 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.4713 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -28.1869 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 161.2201 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 168.0164 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -2.5766 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) 68.3438 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,10) -102.2492 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,17) 57.2073 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,17) -63.2988 calculate D2E/DX2 analytically ! ! D39 D(9,5,19,17) 174.6154 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -107.6115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424149 1.284830 0.000000 2 6 0 -1.368064 2.657473 -0.079238 3 6 0 -2.337883 3.403581 -0.906564 4 6 0 -2.986794 2.624612 -1.994458 5 6 0 -2.515050 1.222009 -2.144119 6 6 0 -2.026844 0.536301 -1.046585 7 1 0 -0.910210 0.750403 0.799644 8 1 0 -0.815294 3.237954 0.659190 9 1 0 -2.808686 0.695048 -3.054115 10 1 0 -1.960587 -0.546156 -1.043333 11 6 0 -3.948059 3.110258 -2.792187 12 6 0 -2.616197 4.692905 -0.659328 13 1 0 -4.341216 4.114067 -2.709541 14 1 0 -4.409641 2.538932 -3.584662 15 1 0 -2.145759 5.260571 0.129919 16 1 0 -3.325319 5.272710 -1.230947 17 16 0 0.064504 2.663778 -2.029650 18 8 0 0.421023 4.032049 -2.175840 19 8 0 -0.787368 1.778423 -2.814515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376072 0.000000 3 C 2.479087 1.477056 0.000000 4 C 2.866136 2.507874 1.487075 0.000000 5 C 2.406503 2.764031 2.514396 1.487359 0.000000 6 C 1.420872 2.422627 2.887498 2.486164 1.383156 7 H 1.090493 2.149181 3.462477 3.953716 3.385803 8 H 2.149402 1.089857 2.190273 3.483310 3.848603 9 H 3.404762 3.844008 3.488521 2.208577 1.091789 10 H 2.174585 3.397617 3.970073 3.465762 2.155358 11 C 4.183135 3.771138 2.496854 1.340244 2.457436 12 C 3.670241 2.457097 1.341991 2.489528 3.776500 13 H 4.884207 4.228450 2.787267 2.136417 3.466783 14 H 4.830708 4.642547 3.494568 2.135552 2.720097 15 H 4.042786 2.724826 2.135327 3.488352 4.649474 16 H 4.586160 3.463632 2.138667 2.776683 4.230673 17 S 2.870029 2.420000 2.753197 3.051752 2.957347 18 O 3.960575 3.079940 3.101225 3.691476 4.064216 19 O 2.927562 2.931156 2.947119 2.495196 1.934919 6 7 8 9 10 6 C 0.000000 7 H 2.168242 0.000000 8 H 3.417082 2.493320 0.000000 9 H 2.160244 4.296363 4.922257 0.000000 10 H 1.084488 2.486146 4.304622 2.510598 0.000000 11 C 3.655605 5.262955 4.662888 2.683285 4.514189 12 C 4.216001 4.536773 2.664324 4.664217 5.293869 13 H 4.574074 5.949825 4.954599 3.762588 5.491932 14 H 4.016228 5.887868 5.605198 2.498889 4.687642 15 H 4.870013 4.724058 2.478153 5.605492 5.926963 16 H 4.914631 5.514283 3.743404 4.954376 5.979707 17 S 3.141069 3.551897 2.886795 3.630516 3.921414 18 O 4.414468 4.625461 3.193190 4.726305 5.283427 19 O 2.490932 3.759529 3.767975 2.305827 3.149158 11 12 13 14 15 11 C 0.000000 12 C 2.971147 0.000000 13 H 1.081219 2.741189 0.000000 14 H 1.080504 4.051373 1.803211 0.000000 15 H 4.051029 1.080031 3.767895 5.131334 0.000000 16 H 2.738882 1.079711 2.135589 3.766865 1.800962 17 S 4.108706 3.630606 4.687852 4.738314 4.036376 18 O 4.507600 3.458503 4.792753 5.248761 3.662535 19 O 3.429905 4.060006 4.253950 3.780524 4.758180 16 17 18 19 16 H 0.000000 17 S 4.351477 0.000000 18 O 4.057973 1.421493 0.000000 19 O 4.599883 1.457927 2.635706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.143505 1.301756 1.592795 2 6 0 -0.199591 -0.070887 1.513557 3 6 0 0.770227 -0.816996 0.686231 4 6 0 1.419139 -0.038027 -0.401663 5 6 0 0.947396 1.364576 -0.551324 6 6 0 0.459191 2.050285 0.546210 7 1 0 -0.657443 1.836184 2.392439 8 1 0 -0.752362 -0.651367 2.251985 9 1 0 1.241033 1.891537 -1.461320 10 1 0 0.392935 3.132742 0.549462 11 6 0 2.380403 -0.523674 -1.199392 12 6 0 1.048540 -2.106320 0.933467 13 1 0 2.773559 -1.527484 -1.116746 14 1 0 2.841986 0.047651 -1.991867 15 1 0 0.578101 -2.673986 1.722714 16 1 0 1.757661 -2.686126 0.361848 17 16 0 -1.632159 -0.077190 -0.436855 18 8 0 -1.988680 -1.445461 -0.583045 19 8 0 -0.780286 0.808164 -1.221720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899582 1.0876149 0.9303086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9145217090 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.923682649949E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.31D-02 Max=1.08D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.50D-02 Max=2.73D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.12D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.31D-04 Max=4.85D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.81D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.68D-05 Max=4.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.13D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 52 RMS=3.00D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=6.85D-07 Max=5.31D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.26D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.53D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.88D-09 Max=3.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 103.86 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17229 -1.10914 -1.07762 -1.01312 -0.98944 Alpha occ. eigenvalues -- -0.89910 -0.84481 -0.77090 -0.74674 -0.71641 Alpha occ. eigenvalues -- -0.63177 -0.60594 -0.59983 -0.58447 -0.54735 Alpha occ. eigenvalues -- -0.53972 -0.52437 -0.52078 -0.50917 -0.48941 Alpha occ. eigenvalues -- -0.47429 -0.45293 -0.44367 -0.43391 -0.42649 Alpha occ. eigenvalues -- -0.40126 -0.37005 -0.34938 -0.30830 Alpha virt. eigenvalues -- -0.02871 -0.01676 0.02023 0.03054 0.04516 Alpha virt. eigenvalues -- 0.08651 0.10407 0.13652 0.13985 0.15361 Alpha virt. eigenvalues -- 0.16784 0.17806 0.19137 0.19766 0.20920 Alpha virt. eigenvalues -- 0.21249 0.21378 0.21622 0.22099 0.22444 Alpha virt. eigenvalues -- 0.22825 0.22947 0.23915 0.28099 0.29075 Alpha virt. eigenvalues -- 0.29542 0.30368 0.33191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.322454 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938349 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010800 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.903850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.329965 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863171 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834754 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835551 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327952 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.355839 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839665 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843125 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839571 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841045 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.839634 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.599056 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.600144 Mulliken charges: 1 1 C -0.018820 2 C -0.322454 3 C 0.061651 4 C -0.010800 5 C 0.096150 6 C -0.329965 7 H 0.136829 8 H 0.165246 9 H 0.143744 10 H 0.164449 11 C -0.327952 12 C -0.355839 13 H 0.160335 14 H 0.156875 15 H 0.160429 16 H 0.158955 17 S 1.160366 18 O -0.599056 19 O -0.600144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118010 2 C -0.157208 3 C 0.061651 4 C -0.010800 5 C 0.239895 6 C -0.165516 11 C -0.010741 12 C -0.036455 17 S 1.160366 18 O -0.599056 19 O -0.600144 APT charges: 1 1 C 0.268248 2 C -0.542425 3 C 0.106944 4 C -0.007022 5 C 0.287680 6 C -0.719749 7 H 0.156338 8 H 0.178323 9 H 0.148130 10 H 0.212870 11 C -0.396643 12 C -0.438197 13 H 0.162317 14 H 0.213043 15 H 0.213959 16 H 0.159740 17 S 1.191635 18 O -0.661981 19 O -0.533224 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.424586 2 C -0.364102 3 C 0.106944 4 C -0.007022 5 C 0.435810 6 C -0.506879 11 C -0.021283 12 C -0.064498 17 S 1.191635 18 O -0.661981 19 O -0.533224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4312 Y= 0.9023 Z= 1.2946 Tot= 1.6359 N-N= 3.489145217090D+02 E-N=-6.261573603421D+02 KE=-3.454790579613D+01 Exact polarizability: 89.296 10.465 131.050 -21.594 -5.831 91.247 Approx polarizability: 66.905 17.696 123.561 -20.325 -5.489 73.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034977 0.000056662 0.000051847 2 6 -0.000847733 -0.000034429 0.001177390 3 6 -0.000032010 0.000015529 0.000024019 4 6 0.000004189 0.000005838 -0.000015952 5 6 -0.007512589 -0.002403291 0.002849032 6 6 0.000009235 -0.000070622 -0.000013096 7 1 -0.000008155 -0.000012848 -0.000007049 8 1 -0.000020846 0.000014882 0.000020002 9 1 -0.000007212 0.000020801 -0.000021153 10 1 0.000012123 0.000021795 0.000022440 11 6 -0.000012871 0.000007032 0.000008534 12 6 0.000000339 -0.000003732 0.000000364 13 1 0.000005117 -0.000004669 -0.000000714 14 1 -0.000003680 -0.000004562 0.000000914 15 1 0.000006879 0.000002080 0.000005128 16 1 0.000001877 0.000002225 -0.000007730 17 16 0.000924886 -0.000007762 -0.001150252 18 8 0.000003985 0.000036254 -0.000014479 19 8 0.007441489 0.002358816 -0.002929245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007512589 RMS 0.001590303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009578817 RMS 0.001188524 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04793 0.00200 0.00983 0.01065 0.01178 Eigenvalues --- 0.01683 0.01836 0.01935 0.01963 0.02071 Eigenvalues --- 0.02452 0.02905 0.03930 0.04302 0.04455 Eigenvalues --- 0.04609 0.06650 0.07647 0.07876 0.08535 Eigenvalues --- 0.08595 0.10179 0.10437 0.10677 0.10800 Eigenvalues --- 0.10921 0.13819 0.14670 0.14840 0.15778 Eigenvalues --- 0.17927 0.19467 0.25925 0.26122 0.26782 Eigenvalues --- 0.26849 0.26953 0.27564 0.27935 0.28029 Eigenvalues --- 0.28140 0.36805 0.37366 0.39083 0.45443 Eigenvalues --- 0.50307 0.56233 0.60414 0.70757 0.75630 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R19 D31 1 0.76255 0.20659 -0.20119 -0.18794 0.17626 D3 D10 D21 R2 D32 1 -0.17387 0.15986 -0.15595 0.14738 0.14428 RFO step: Lambda0=1.351456975D-03 Lambda=-5.97311809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03432314 RMS(Int)= 0.00077269 Iteration 2 RMS(Cart)= 0.00123789 RMS(Int)= 0.00029590 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00029590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60040 -0.00003 0.00000 0.02129 0.02129 2.62168 R2 2.68506 0.00027 0.00000 -0.02236 -0.02230 2.66276 R3 2.06073 0.00000 0.00000 0.00008 0.00008 2.06081 R4 2.79123 0.00013 0.00000 0.00397 0.00390 2.79513 R5 2.05953 0.00001 0.00000 0.00070 0.00070 2.06023 R6 2.81016 0.00030 0.00000 -0.00025 -0.00031 2.80985 R7 2.53600 0.00000 0.00000 -0.00108 -0.00108 2.53491 R8 2.81070 0.00018 0.00000 0.00169 0.00170 2.81240 R9 2.53269 0.00000 0.00000 -0.00071 -0.00071 2.53198 R10 2.61379 0.00032 0.00000 0.02007 0.02013 2.63392 R11 2.06318 0.00001 0.00000 0.00003 0.00003 2.06321 R12 3.65647 0.00958 0.00000 -0.05415 -0.05415 3.60232 R13 2.04938 -0.00002 0.00000 -0.00034 -0.00034 2.04905 R14 2.04321 -0.00001 0.00000 0.00069 0.00069 2.04390 R15 2.04186 0.00000 0.00000 0.00021 0.00021 2.04207 R16 2.04096 0.00001 0.00000 0.00000 0.00000 2.04096 R17 2.04036 0.00000 0.00000 -0.00028 -0.00028 2.04008 R18 2.68623 0.00004 0.00000 0.00914 0.00914 2.69538 R19 2.75508 -0.00007 0.00000 0.02710 0.02710 2.78219 A1 2.09482 0.00008 0.00000 -0.00564 -0.00620 2.08862 A2 2.10816 0.00001 0.00000 -0.00559 -0.00534 2.10282 A3 2.07357 -0.00005 0.00000 0.01033 0.01060 2.08417 A4 2.10524 -0.00021 0.00000 -0.01634 -0.01803 2.08722 A5 2.10942 0.00014 0.00000 -0.00631 -0.00723 2.10219 A6 2.03027 0.00010 0.00000 -0.00034 -0.00134 2.02893 A7 2.01715 0.00014 0.00000 -0.00608 -0.00676 2.01039 A8 2.11564 -0.00008 0.00000 0.00363 0.00397 2.11961 A9 2.15023 -0.00006 0.00000 0.00252 0.00285 2.15308 A10 2.01439 0.00027 0.00000 -0.00524 -0.00584 2.00855 A11 2.16350 -0.00015 0.00000 0.00360 0.00390 2.16740 A12 2.10517 -0.00012 0.00000 0.00170 0.00199 2.10716 A13 2.09395 -0.00063 0.00000 -0.00962 -0.01022 2.08373 A14 2.04173 0.00028 0.00000 0.00409 0.00403 2.04576 A15 1.61770 0.00092 0.00000 0.01936 0.01945 1.63715 A16 2.11417 0.00021 0.00000 -0.00313 -0.00307 2.11110 A17 1.67330 0.00102 0.00000 0.00244 0.00255 1.67585 A18 1.66108 -0.00145 0.00000 0.01007 0.01000 1.67107 A19 2.06352 0.00040 0.00000 -0.00602 -0.00651 2.05701 A20 2.09174 -0.00011 0.00000 0.01103 0.01126 2.10300 A21 2.11621 -0.00023 0.00000 -0.00546 -0.00520 2.11101 A22 2.15522 0.00000 0.00000 -0.00136 -0.00136 2.15386 A23 2.15477 0.00000 0.00000 0.00099 0.00099 2.15576 A24 1.97320 0.00000 0.00000 0.00036 0.00036 1.97356 A25 2.15229 0.00000 0.00000 -0.00046 -0.00046 2.15183 A26 2.15867 0.00000 0.00000 0.00016 0.00016 2.15884 A27 1.97219 0.00000 0.00000 0.00029 0.00029 1.97248 A28 2.31273 -0.00003 0.00000 -0.03168 -0.03168 2.28105 A29 2.10578 0.00410 0.00000 -0.00817 -0.00817 2.09761 D1 0.42157 -0.00030 0.00000 0.07714 0.07686 0.49842 D2 -3.02438 -0.00016 0.00000 -0.01209 -0.01192 -3.03630 D3 -2.84503 0.00002 0.00000 0.06945 0.06916 -2.77588 D4 -0.00780 0.00016 0.00000 -0.01978 -0.01962 -0.02742 D5 0.02841 0.00022 0.00000 -0.00429 -0.00443 0.02398 D6 3.00819 0.00060 0.00000 -0.00784 -0.00798 3.00021 D7 -2.99064 -0.00010 0.00000 0.00436 0.00431 -2.98634 D8 -0.01086 0.00028 0.00000 0.00080 0.00076 -0.01010 D9 -0.38963 0.00033 0.00000 -0.09161 -0.09137 -0.48100 D10 2.73278 0.00007 0.00000 -0.08762 -0.08742 2.64537 D11 3.04308 0.00018 0.00000 -0.00541 -0.00539 3.03769 D12 -0.11770 -0.00008 0.00000 -0.00143 -0.00143 -0.11912 D13 -0.05474 -0.00029 0.00000 0.03688 0.03697 -0.01776 D14 3.06925 -0.00058 0.00000 0.04094 0.04096 3.11020 D15 3.10646 -0.00003 0.00000 0.03279 0.03292 3.13938 D16 -0.05274 -0.00032 0.00000 0.03685 0.03690 -0.01584 D17 0.02119 0.00014 0.00000 -0.00167 -0.00165 0.01954 D18 -3.12936 0.00013 0.00000 -0.00290 -0.00289 -3.13225 D19 -3.14108 -0.00014 0.00000 0.00254 0.00253 -3.13855 D20 -0.00844 -0.00015 0.00000 0.00130 0.00129 -0.00715 D21 0.49295 0.00003 0.00000 0.03203 0.03191 0.52486 D22 -2.91999 -0.00049 0.00000 -0.00282 -0.00297 -2.92296 D23 -1.22369 -0.00161 0.00000 0.01904 0.01905 -1.20464 D24 -2.63167 0.00031 0.00000 0.02809 0.02806 -2.60361 D25 0.23857 -0.00021 0.00000 -0.00676 -0.00682 0.23175 D26 1.93488 -0.00133 0.00000 0.01511 0.01519 1.95007 D27 -0.00661 0.00015 0.00000 0.00051 0.00055 -0.00605 D28 3.13439 0.00015 0.00000 -0.00067 -0.00064 3.13376 D29 3.11651 -0.00015 0.00000 0.00471 0.00467 3.12118 D30 -0.02568 -0.00015 0.00000 0.00352 0.00349 -0.02219 D31 -0.49196 -0.00002 0.00000 -0.05136 -0.05132 -0.54327 D32 2.81382 -0.00042 0.00000 -0.04935 -0.04935 2.76447 D33 2.93244 0.00051 0.00000 -0.01611 -0.01616 2.91628 D34 -0.04497 0.00011 0.00000 -0.01410 -0.01419 -0.05916 D35 1.19282 0.00154 0.00000 -0.02896 -0.02898 1.16385 D36 -1.78458 0.00115 0.00000 -0.02695 -0.02701 -1.81159 D37 0.99846 -0.00033 0.00000 -0.02349 -0.02374 0.97472 D38 -1.10477 0.00006 0.00000 -0.01689 -0.01670 -1.12147 D39 3.04761 -0.00008 0.00000 -0.01591 -0.01585 3.03177 D40 -1.87818 0.00000 0.00000 0.03619 0.03619 -1.84199 Item Value Threshold Converged? Maximum Force 0.009579 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.110520 0.001800 NO RMS Displacement 0.034625 0.001200 NO Predicted change in Energy= 3.880946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422012 1.286993 -0.010663 2 6 0 -1.317126 2.664929 -0.133104 3 6 0 -2.326670 3.407273 -0.918943 4 6 0 -2.978508 2.630455 -2.006400 5 6 0 -2.499370 1.229326 -2.155333 6 6 0 -2.039611 0.540833 -1.034038 7 1 0 -0.924132 0.764778 0.807059 8 1 0 -0.756809 3.243774 0.601459 9 1 0 -2.792281 0.695125 -3.061354 10 1 0 -2.013908 -0.543036 -1.016870 11 6 0 -3.940489 3.113559 -2.804178 12 6 0 -2.629660 4.684065 -0.640732 13 1 0 -4.333635 4.117816 -2.722129 14 1 0 -4.402108 2.541379 -3.596169 15 1 0 -2.153508 5.248078 0.147703 16 1 0 -3.365440 5.257126 -1.184501 17 16 0 0.060864 2.658054 -1.989450 18 8 0 0.371644 4.038410 -2.169610 19 8 0 -0.778827 1.750807 -2.789076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387336 0.000000 3 C 2.477694 1.479121 0.000000 4 C 2.865404 2.504121 1.486910 0.000000 5 C 2.400758 2.747375 2.510367 1.488260 0.000000 6 C 1.409071 2.417737 2.883077 2.488681 1.393809 7 H 1.090533 2.156137 3.453836 3.951806 3.387174 8 H 2.155501 1.090229 2.191534 3.480380 3.833331 9 H 3.396272 3.825031 3.487473 2.212037 1.091806 10 H 2.170668 3.399645 3.963881 3.461310 2.161721 11 C 4.181244 3.770669 2.498957 1.339868 2.459301 12 C 3.659987 2.461167 1.341418 2.490795 3.774416 13 H 4.882945 4.232406 2.790028 2.135622 3.468308 14 H 4.828075 4.639526 3.496391 2.135869 2.723583 15 H 4.031174 2.729661 2.134545 3.488945 4.644778 16 H 4.573485 3.467062 2.138111 2.779323 4.232702 17 S 2.827425 2.311910 2.721697 3.039545 2.936594 18 O 3.930465 2.980898 3.040296 3.637650 4.016700 19 O 2.889358 2.859995 2.938894 2.494987 1.906264 6 7 8 9 10 6 C 0.000000 7 H 2.164275 0.000000 8 H 3.409740 2.493129 0.000000 9 H 2.168024 4.296447 4.904586 0.000000 10 H 1.084310 2.494936 4.305719 2.513728 0.000000 11 C 3.655907 5.258918 4.663812 2.689488 4.502985 12 C 4.203477 4.512842 2.669279 4.668779 5.276667 13 H 4.572418 5.943294 4.960229 3.769040 5.478375 14 H 4.018469 5.885665 5.603717 2.507234 4.676527 15 H 4.854652 4.695327 2.484733 5.606733 5.908699 16 H 4.901417 5.487030 3.748093 4.966180 5.957904 17 S 3.131682 3.517837 2.779293 3.625260 3.936695 18 O 4.397353 4.610452 3.095752 4.688622 5.292382 19 O 2.476645 3.731696 3.704749 2.289672 3.150850 11 12 13 14 15 11 C 0.000000 12 C 2.977458 0.000000 13 H 1.081586 2.748886 0.000000 14 H 1.080616 4.057989 1.803827 0.000000 15 H 4.057471 1.080029 3.777086 5.137995 0.000000 16 H 2.747529 1.079563 2.144697 3.777050 1.801008 17 S 4.108783 3.628041 4.688214 4.744816 4.022325 18 O 4.455616 3.429601 4.738273 5.202391 3.634506 19 O 3.442881 4.079824 4.271285 3.795335 4.769206 16 17 18 19 16 H 0.000000 17 S 4.375235 0.000000 18 O 4.052346 1.426332 0.000000 19 O 4.643221 1.472271 2.634473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.224881 1.277437 1.585119 2 6 0 -0.283038 -0.101834 1.447535 3 6 0 0.768305 -0.804215 0.679981 4 6 0 1.421398 0.003479 -0.383975 5 6 0 0.901848 1.390248 -0.531811 6 6 0 0.393416 2.052776 0.584100 7 1 0 -0.758765 1.775590 2.395103 8 1 0 -0.842392 -0.705281 2.162779 9 1 0 1.199585 1.942362 -1.425434 10 1 0 0.332963 3.135076 0.610549 11 6 0 2.417289 -0.441182 -1.162259 12 6 0 1.104769 -2.073539 0.953860 13 1 0 2.839960 -1.433337 -1.079765 14 1 0 2.879629 0.153069 -1.937398 15 1 0 0.627736 -2.660049 1.725163 16 1 0 1.871324 -2.617744 0.423116 17 16 0 -1.615088 -0.119900 -0.441974 18 8 0 -1.877496 -1.507494 -0.642340 19 8 0 -0.785412 0.821206 -1.212389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989495 1.1052784 0.9375396 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7830043096 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\wlt_exercise 3_other DA_exo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.005125 0.010306 -0.016327 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.951993720099E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.34D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.17D-02 Max=9.68D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.43D-02 Max=2.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.68D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.98D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.95D-04 Max=4.54D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.70D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.66D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.25D-07 Max=6.62D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.20D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.59D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.33D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.46 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457484 -0.002409888 -0.000268336 2 6 0.001200608 0.001638668 -0.000705775 3 6 -0.000711501 0.000437562 0.000059147 4 6 -0.000241859 0.000039317 -0.000030773 5 6 0.000653108 0.001001304 -0.001463337 6 6 0.000952968 -0.000258194 0.001561999 7 1 -0.000163488 0.000002480 0.000084573 8 1 -0.000163787 0.000112672 0.000464373 9 1 0.000007376 -0.000024585 -0.000039977 10 1 -0.000132230 -0.000032346 0.000080154 11 6 0.000057730 0.000000790 0.000039113 12 6 -0.000032353 -0.000126849 -0.000028312 13 1 0.000013047 0.000009282 -0.000007385 14 1 -0.000001321 -0.000002974 -0.000001097 15 1 -0.000000799 -0.000000350 0.000008221 16 1 0.000026012 0.000014629 -0.000031210 17 16 0.000877918 0.000457613 0.001035270 18 8 0.000087703 0.000504694 -0.000106288 19 8 -0.001971647 -0.001363826 -0.000650360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409888 RMS 0.000692039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002000900 RMS 0.000370231 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.07804 0.00219 0.01087 0.01176 0.01270 Eigenvalues --- 0.01690 0.01842 0.01926 0.01960 0.02076 Eigenvalues --- 0.02554 0.02999 0.04243 0.04435 0.04764 Eigenvalues --- 0.05596 0.07263 0.07947 0.08526 0.08577 Eigenvalues --- 0.08690 0.10157 0.10333 0.10661 0.10774 Eigenvalues --- 0.10854 0.14033 0.14721 0.15239 0.16143 Eigenvalues --- 0.18665 0.22883 0.25928 0.26492 0.26829 Eigenvalues --- 0.26915 0.27166 0.27670 0.27925 0.28075 Eigenvalues --- 0.28848 0.36656 0.37144 0.39184 0.44807 Eigenvalues --- 0.50230 0.53820 0.62782 0.75636 0.76757 Eigenvalues --- 0.84717 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76488 -0.23791 0.18646 -0.18077 0.17129 R10 D3 R1 D31 D10 1 -0.16606 -0.16413 -0.15830 0.14837 0.13917 RFO step: Lambda0=6.056644425D-05 Lambda=-2.98140229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591441 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62168 0.00200 0.00000 -0.00013 -0.00013 2.62156 R2 2.66276 -0.00073 0.00000 0.00175 0.00175 2.66451 R3 2.06081 -0.00001 0.00000 -0.00021 -0.00021 2.06060 R4 2.79513 0.00064 0.00000 0.00056 0.00056 2.79569 R5 2.06023 0.00029 0.00000 0.00040 0.00040 2.06064 R6 2.80985 0.00012 0.00000 0.00012 0.00012 2.80997 R7 2.53491 -0.00012 0.00000 -0.00008 -0.00008 2.53483 R8 2.81240 0.00022 0.00000 -0.00109 -0.00110 2.81131 R9 2.53198 -0.00007 0.00000 0.00022 0.00022 2.53220 R10 2.63392 0.00145 0.00000 -0.00177 -0.00177 2.63214 R11 2.06321 0.00004 0.00000 -0.00018 -0.00018 2.06303 R12 3.60232 -0.00111 0.00000 0.02182 0.02182 3.62414 R13 2.04905 0.00003 0.00000 0.00025 0.00025 2.04929 R14 2.04390 0.00000 0.00000 -0.00004 -0.00004 2.04386 R15 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R16 2.04096 0.00001 0.00000 0.00001 0.00001 2.04097 R17 2.04008 0.00001 0.00000 0.00007 0.00007 2.04015 R18 2.69538 0.00052 0.00000 -0.00002 -0.00002 2.69536 R19 2.78219 0.00165 0.00000 -0.00139 -0.00139 2.78080 A1 2.08862 -0.00006 0.00000 0.00066 0.00065 2.08927 A2 2.10282 0.00005 0.00000 0.00031 0.00031 2.10313 A3 2.08417 0.00003 0.00000 -0.00060 -0.00059 2.08357 A4 2.08722 -0.00023 0.00000 0.00073 0.00072 2.08794 A5 2.10219 0.00003 0.00000 -0.00007 -0.00006 2.10212 A6 2.02893 0.00007 0.00000 0.00005 0.00005 2.02899 A7 2.01039 0.00001 0.00000 0.00103 0.00102 2.01140 A8 2.11961 0.00005 0.00000 -0.00074 -0.00073 2.11888 A9 2.15308 -0.00006 0.00000 -0.00030 -0.00030 2.15278 A10 2.00855 0.00016 0.00000 0.00151 0.00149 2.01004 A11 2.16740 -0.00011 0.00000 -0.00109 -0.00108 2.16632 A12 2.10716 -0.00005 0.00000 -0.00041 -0.00040 2.10676 A13 2.08373 -0.00004 0.00000 0.00277 0.00274 2.08647 A14 2.04576 -0.00001 0.00000 0.00006 0.00004 2.04580 A15 1.63715 0.00020 0.00000 -0.00481 -0.00480 1.63234 A16 2.11110 0.00001 0.00000 0.00026 0.00025 2.11135 A17 1.67585 0.00002 0.00000 -0.00247 -0.00247 1.67338 A18 1.67107 -0.00010 0.00000 -0.00268 -0.00268 1.66839 A19 2.05701 0.00006 0.00000 0.00169 0.00168 2.05869 A20 2.10300 -0.00004 0.00000 -0.00123 -0.00123 2.10177 A21 2.11101 0.00000 0.00000 0.00016 0.00016 2.11117 A22 2.15386 0.00000 0.00000 0.00013 0.00013 2.15400 A23 2.15576 0.00000 0.00000 -0.00015 -0.00015 2.15562 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15183 0.00000 0.00000 0.00011 0.00011 2.15194 A26 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15883 A27 1.97248 0.00000 0.00000 -0.00010 -0.00010 1.97238 A28 2.28105 -0.00013 0.00000 0.00000 0.00000 2.28105 A29 2.09761 0.00003 0.00000 -0.00177 -0.00177 2.09584 D1 0.49842 0.00011 0.00000 -0.00664 -0.00664 0.49178 D2 -3.03630 -0.00025 0.00000 -0.00456 -0.00456 -3.04086 D3 -2.77588 0.00023 0.00000 -0.00346 -0.00346 -2.77933 D4 -0.02742 -0.00012 0.00000 -0.00138 -0.00137 -0.02879 D5 0.02398 -0.00004 0.00000 -0.00167 -0.00167 0.02231 D6 3.00021 0.00009 0.00000 0.00250 0.00250 3.00271 D7 -2.98634 -0.00017 0.00000 -0.00489 -0.00488 -2.99122 D8 -0.01010 -0.00004 0.00000 -0.00072 -0.00072 -0.01082 D9 -0.48100 -0.00015 0.00000 0.00450 0.00450 -0.47650 D10 2.64537 -0.00012 0.00000 0.00401 0.00401 2.64937 D11 3.03769 0.00019 0.00000 0.00254 0.00254 3.04023 D12 -0.11912 0.00022 0.00000 0.00205 0.00205 -0.11708 D13 -0.01776 0.00010 0.00000 0.00491 0.00491 -0.01285 D14 3.11020 0.00007 0.00000 0.00591 0.00591 3.11611 D15 3.13938 0.00007 0.00000 0.00542 0.00542 -3.13839 D16 -0.01584 0.00004 0.00000 0.00641 0.00641 -0.00943 D17 0.01954 -0.00002 0.00000 0.00032 0.00032 0.01986 D18 -3.13225 -0.00005 0.00000 0.00017 0.00017 -3.13208 D19 -3.13855 0.00001 0.00000 -0.00020 -0.00020 -3.13875 D20 -0.00715 -0.00002 0.00000 -0.00035 -0.00035 -0.00750 D21 0.52486 0.00006 0.00000 -0.01279 -0.01280 0.51206 D22 -2.92296 -0.00005 0.00000 -0.00199 -0.00199 -2.92495 D23 -1.20464 -0.00007 0.00000 -0.00757 -0.00757 -1.21220 D24 -2.60361 0.00009 0.00000 -0.01375 -0.01375 -2.61737 D25 0.23175 -0.00003 0.00000 -0.00294 -0.00294 0.22881 D26 1.95007 -0.00005 0.00000 -0.00852 -0.00852 1.94155 D27 -0.00605 0.00003 0.00000 -0.00007 -0.00007 -0.00612 D28 3.13376 0.00001 0.00000 -0.00040 -0.00040 3.13336 D29 3.12118 0.00000 0.00000 0.00099 0.00099 3.12217 D30 -0.02219 -0.00001 0.00000 0.00066 0.00066 -0.02153 D31 -0.54327 -0.00007 0.00000 0.01130 0.01130 -0.53197 D32 2.76447 -0.00020 0.00000 0.00725 0.00725 2.77172 D33 2.91628 0.00005 0.00000 0.00009 0.00009 2.91637 D34 -0.05916 -0.00007 0.00000 -0.00396 -0.00396 -0.06312 D35 1.16385 0.00016 0.00000 0.00477 0.00477 1.16862 D36 -1.81159 0.00004 0.00000 0.00072 0.00072 -1.81087 D37 0.97472 0.00001 0.00000 0.00274 0.00274 0.97745 D38 -1.12147 0.00002 0.00000 0.00105 0.00105 -1.12042 D39 3.03177 0.00002 0.00000 0.00174 0.00174 3.03351 D40 -1.84199 0.00000 0.00000 -0.00292 -0.00292 -1.84490 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.018406 0.001800 NO RMS Displacement 0.005918 0.001200 NO Predicted change in Energy= 1.538785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419521 1.286716 -0.009312 2 6 0 -1.319463 2.665231 -0.128469 3 6 0 -2.328778 3.406462 -0.916208 4 6 0 -2.979399 2.629691 -2.004513 5 6 0 -2.506126 1.226886 -2.150604 6 6 0 -2.038138 0.539968 -1.032919 7 1 0 -0.920031 0.764067 0.807005 8 1 0 -0.762173 3.244486 0.608386 9 1 0 -2.800086 0.692511 -3.056067 10 1 0 -2.009848 -0.543965 -1.015680 11 6 0 -3.936099 3.116159 -2.806778 12 6 0 -2.632928 4.682940 -0.638023 13 1 0 -4.324802 4.122375 -2.727941 14 1 0 -4.397164 2.544889 -3.599757 15 1 0 -2.158047 5.247193 0.151017 16 1 0 -3.368469 5.255676 -1.182533 17 16 0 0.063072 2.658215 -1.998445 18 8 0 0.374656 4.038281 -2.179350 19 8 0 -0.778240 1.751960 -2.796138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387269 0.000000 3 C 2.478414 1.479417 0.000000 4 C 2.866641 2.505233 1.486973 0.000000 5 C 2.401962 2.750643 2.511123 1.487680 0.000000 6 C 1.409997 2.418939 2.883553 2.489359 1.392870 7 H 1.090424 2.156173 3.454892 3.952997 3.387824 8 H 2.155579 1.090442 2.192003 3.481567 3.837200 9 H 3.397316 3.828146 3.488074 2.211467 1.091711 10 H 2.170865 3.400399 3.964528 3.462645 2.161078 11 C 4.183999 3.771401 2.498402 1.339983 2.458605 12 C 3.660871 2.460891 1.341376 2.490616 3.774690 13 H 4.885956 4.232327 2.789090 2.135782 3.467673 14 H 4.831217 4.640751 3.495993 2.135896 2.722720 15 H 4.031936 2.729077 2.134574 3.488875 4.645587 16 H 4.574658 3.466971 2.138102 2.778997 4.232251 17 S 2.834739 2.325567 2.729845 3.042611 2.944934 18 O 3.936909 2.993563 3.050127 3.642029 4.025378 19 O 2.897256 2.871140 2.945451 2.498436 1.917813 6 7 8 9 10 6 C 0.000000 7 H 2.164649 0.000000 8 H 3.411215 2.493360 0.000000 9 H 2.167247 4.296865 4.908552 0.000000 10 H 1.084439 2.494159 4.306581 2.513270 0.000000 11 C 3.658632 5.261980 4.664078 2.688259 4.507214 12 C 4.204038 4.514387 2.668785 4.668876 5.277442 13 H 4.575540 5.946978 4.959244 3.767810 5.483209 14 H 4.021612 5.889086 5.604558 2.505506 4.681639 15 H 4.855311 4.696959 2.483644 5.607382 5.909370 16 H 4.902047 5.488867 3.747674 4.965447 5.958987 17 S 3.135968 3.524888 2.796482 3.630459 3.939135 18 O 4.401599 4.616818 3.113513 4.694869 5.294994 19 O 2.482984 3.738807 3.717348 2.297359 3.155655 11 12 13 14 15 11 C 0.000000 12 C 2.975997 0.000000 13 H 1.081562 2.746713 0.000000 14 H 1.080623 4.056558 1.803819 0.000000 15 H 4.056024 1.080036 3.774711 5.136575 0.000000 16 H 2.745526 1.079601 2.141782 3.774858 1.800986 17 S 4.105665 3.635749 4.682880 4.740333 4.031918 18 O 4.452705 3.440470 4.732117 5.197888 3.647830 19 O 3.439945 4.085091 4.266336 3.790930 4.775588 16 17 18 19 16 H 0.000000 17 S 4.380410 0.000000 18 O 4.060379 1.426321 0.000000 19 O 4.646400 1.471536 2.633791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.217194 1.282737 1.585543 2 6 0 -0.270684 -0.097467 1.456356 3 6 0 0.775624 -0.800716 0.682176 4 6 0 1.419832 0.003681 -0.389753 5 6 0 0.904237 1.391496 -0.535774 6 6 0 0.394867 2.055673 0.577553 7 1 0 -0.747477 1.783702 2.396011 8 1 0 -0.821835 -0.699147 2.179735 9 1 0 1.196633 1.940974 -1.432664 10 1 0 0.331370 3.138002 0.600798 11 6 0 2.405607 -0.446534 -1.177858 12 6 0 1.115827 -2.068570 0.958033 13 1 0 2.825088 -1.440248 -1.098194 14 1 0 2.861837 0.144444 -1.959103 15 1 0 0.645634 -2.652953 1.735137 16 1 0 1.878859 -2.613803 0.423203 17 16 0 -1.619780 -0.122558 -0.437732 18 8 0 -1.883522 -1.510697 -0.632412 19 8 0 -0.794269 0.815466 -1.214946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955704 1.1017446 0.9364768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5605885229 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\wlt_exercise 3_other DA_exo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001527 -0.002660 -0.000275 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953540644599E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007290 -0.000035987 -0.000005495 2 6 0.000014979 0.000024100 -0.000003976 3 6 -0.000013913 0.000006147 0.000003110 4 6 -0.000008881 0.000006586 0.000001760 5 6 0.000020901 0.000016999 -0.000038964 6 6 0.000020702 -0.000005637 0.000035160 7 1 -0.000003525 0.000000895 0.000001815 8 1 -0.000005373 0.000001607 0.000010882 9 1 -0.000005103 -0.000002604 -0.000000859 10 1 -0.000003105 -0.000000616 0.000002083 11 6 0.000001181 0.000000860 0.000001588 12 6 -0.000000030 -0.000001871 -0.000000195 13 1 0.000000485 -0.000000040 -0.000000474 14 1 0.000000007 -0.000000080 0.000000365 15 1 0.000000108 0.000000033 0.000000244 16 1 0.000000213 0.000000119 -0.000000578 17 16 0.000024506 0.000009288 0.000009799 18 8 0.000001594 0.000008296 -0.000001574 19 8 -0.000037456 -0.000028095 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038964 RMS 0.000013242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035984 RMS 0.000009159 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05450 0.07222 0.07906 0.08499 0.08532 Eigenvalues --- 0.08611 0.10138 0.10339 0.10662 0.10776 Eigenvalues --- 0.10853 0.13989 0.14735 0.15128 0.16090 Eigenvalues --- 0.18497 0.22389 0.25907 0.26453 0.26828 Eigenvalues --- 0.26898 0.27049 0.27602 0.27924 0.28068 Eigenvalues --- 0.28535 0.36633 0.37093 0.39172 0.44803 Eigenvalues --- 0.50192 0.53858 0.62502 0.75612 0.76649 Eigenvalues --- 0.81750 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76469 -0.23253 0.18908 -0.18343 0.16937 D3 R10 R1 D31 D10 1 -0.16463 -0.16228 -0.15562 0.15016 0.14111 RFO step: Lambda0=8.517067621D-09 Lambda=-1.94597832D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014093 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00003 0.00000 -0.00003 -0.00003 2.62153 R2 2.66451 -0.00001 0.00000 0.00003 0.00003 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79569 0.00001 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00001 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81131 0.00001 0.00000 0.00002 0.00002 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00004 0.00000 0.00000 0.00000 2.63214 R11 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62414 -0.00001 0.00000 0.00011 0.00011 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69536 0.00001 0.00000 -0.00002 -0.00002 2.69534 R19 2.78080 0.00003 0.00000 -0.00001 -0.00001 2.78079 A1 2.08927 0.00000 0.00000 0.00003 0.00003 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.08794 -0.00001 0.00000 0.00004 0.00004 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01140 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01004 0.00001 0.00000 0.00003 0.00003 2.01007 A11 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A12 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.08647 -0.00001 0.00000 0.00000 0.00000 2.08647 A14 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A15 1.63234 0.00002 0.00000 0.00001 0.00001 1.63235 A16 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67338 0.00001 0.00000 0.00001 0.00001 1.67339 A18 1.66839 -0.00001 0.00000 0.00002 0.00002 1.66841 A19 2.05869 0.00001 0.00000 0.00004 0.00004 2.05872 A20 2.10177 0.00000 0.00000 -0.00002 -0.00002 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A29 2.09584 0.00003 0.00000 -0.00002 -0.00002 2.09583 D1 0.49178 0.00000 0.00000 -0.00022 -0.00022 0.49156 D2 -3.04086 -0.00001 0.00000 -0.00009 -0.00009 -3.04095 D3 -2.77933 0.00001 0.00000 -0.00011 -0.00011 -2.77944 D4 -0.02879 0.00000 0.00000 0.00002 0.00002 -0.02877 D5 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D6 3.00271 0.00001 0.00000 0.00013 0.00013 3.00284 D7 -2.99122 0.00000 0.00000 -0.00009 -0.00009 -2.99131 D8 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D9 -0.47650 0.00000 0.00000 0.00025 0.00025 -0.47625 D10 2.64937 0.00000 0.00000 0.00025 0.00025 2.64963 D11 3.04023 0.00001 0.00000 0.00012 0.00012 3.04035 D12 -0.11708 0.00000 0.00000 0.00013 0.00013 -0.11695 D13 -0.01285 0.00000 0.00000 -0.00009 -0.00009 -0.01294 D14 3.11611 -0.00001 0.00000 -0.00009 -0.00009 3.11602 D15 -3.13839 0.00000 0.00000 -0.00009 -0.00009 -3.13848 D16 -0.00943 0.00000 0.00000 -0.00009 -0.00009 -0.00952 D17 0.01986 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51206 0.00000 0.00000 -0.00012 -0.00012 0.51195 D22 -2.92495 -0.00001 0.00000 -0.00016 -0.00016 -2.92510 D23 -1.21220 -0.00002 0.00000 -0.00013 -0.00013 -1.21234 D24 -2.61737 0.00000 0.00000 -0.00011 -0.00011 -2.61748 D25 0.22881 -0.00001 0.00000 -0.00016 -0.00016 0.22865 D26 1.94155 -0.00001 0.00000 -0.00013 -0.00013 1.94142 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12217 0.00000 0.00000 0.00000 0.00000 3.12218 D30 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D31 -0.53197 0.00000 0.00000 0.00016 0.00016 -0.53181 D32 2.77172 -0.00001 0.00000 0.00005 0.00005 2.77177 D33 2.91637 0.00001 0.00000 0.00020 0.00020 2.91657 D34 -0.06312 0.00000 0.00000 0.00009 0.00009 -0.06303 D35 1.16862 0.00002 0.00000 0.00018 0.00018 1.16880 D36 -1.81087 0.00001 0.00000 0.00007 0.00007 -1.81080 D37 0.97745 0.00000 0.00000 0.00005 0.00005 0.97750 D38 -1.12042 0.00000 0.00000 0.00005 0.00005 -1.12037 D39 3.03351 0.00000 0.00000 0.00004 0.00004 3.03355 D40 -1.84490 0.00000 0.00000 -0.00004 -0.00004 -1.84495 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.471357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.08 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7064 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2524 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.245 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4031 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1669 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1208 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5458 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2159 -DE/DX = 0.0 ! ! A15 A(4,5,19) 93.5264 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.9713 -DE/DX = 0.0 ! ! A17 A(6,5,19) 95.8778 -DE/DX = 0.0 ! ! A18 A(9,5,19) 95.5918 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.954 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4227 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.9613 -DE/DX = 0.0 ! ! A22 A(4,11,13) 123.415 -DE/DX = 0.0 ! ! A23 A(4,11,14) 123.5077 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0772 -DE/DX = 0.0 ! ! A25 A(3,12,15) 123.2968 -DE/DX = 0.0 ! ! A26 A(3,12,16) 123.6918 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6944 -DE/DX = 0.0 ! ! A29 A(5,19,17) 120.083 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1769 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2285 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2441 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 172.0427 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3843 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.6199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.3016 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 151.798 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.1924 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.7081 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7363 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.54 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8163 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.54 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 1.1376 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -179.455 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) -179.8373 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -0.4299 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3392 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.5871 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) -69.4541 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.964 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 13.1098 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) 111.2427 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -0.3509 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 179.5281 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 178.8873 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.2337 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4796 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 158.8081 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0957 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.6166 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) 66.9571 -DE/DX = 0.0 ! ! D36 D(19,5,6,10) -103.7552 -DE/DX = 0.0 ! ! D37 D(4,5,19,17) 56.004 -DE/DX = 0.0 ! ! D38 D(6,5,19,17) -64.1954 -DE/DX = 0.0 ! ! D39 D(9,5,19,17) 173.8072 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -105.7052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419521 1.286716 -0.009312 2 6 0 -1.319463 2.665231 -0.128469 3 6 0 -2.328778 3.406462 -0.916208 4 6 0 -2.979399 2.629691 -2.004513 5 6 0 -2.506126 1.226886 -2.150604 6 6 0 -2.038138 0.539968 -1.032919 7 1 0 -0.920031 0.764067 0.807005 8 1 0 -0.762173 3.244486 0.608386 9 1 0 -2.800086 0.692511 -3.056067 10 1 0 -2.009848 -0.543965 -1.015680 11 6 0 -3.936099 3.116159 -2.806778 12 6 0 -2.632928 4.682940 -0.638023 13 1 0 -4.324802 4.122375 -2.727941 14 1 0 -4.397164 2.544889 -3.599757 15 1 0 -2.158047 5.247193 0.151017 16 1 0 -3.368469 5.255676 -1.182533 17 16 0 0.063072 2.658215 -1.998445 18 8 0 0.374656 4.038281 -2.179350 19 8 0 -0.778240 1.751960 -2.796138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387269 0.000000 3 C 2.478414 1.479417 0.000000 4 C 2.866641 2.505233 1.486973 0.000000 5 C 2.401962 2.750643 2.511123 1.487680 0.000000 6 C 1.409997 2.418939 2.883553 2.489359 1.392870 7 H 1.090424 2.156173 3.454892 3.952997 3.387824 8 H 2.155579 1.090442 2.192003 3.481567 3.837200 9 H 3.397316 3.828146 3.488074 2.211467 1.091711 10 H 2.170865 3.400399 3.964528 3.462645 2.161078 11 C 4.183999 3.771401 2.498402 1.339983 2.458605 12 C 3.660871 2.460891 1.341376 2.490616 3.774690 13 H 4.885956 4.232327 2.789090 2.135782 3.467673 14 H 4.831217 4.640751 3.495993 2.135896 2.722720 15 H 4.031936 2.729077 2.134574 3.488875 4.645587 16 H 4.574658 3.466971 2.138102 2.778997 4.232251 17 S 2.834739 2.325567 2.729845 3.042611 2.944934 18 O 3.936909 2.993563 3.050127 3.642029 4.025378 19 O 2.897256 2.871140 2.945451 2.498436 1.917813 6 7 8 9 10 6 C 0.000000 7 H 2.164649 0.000000 8 H 3.411215 2.493360 0.000000 9 H 2.167247 4.296865 4.908552 0.000000 10 H 1.084439 2.494159 4.306581 2.513270 0.000000 11 C 3.658632 5.261980 4.664078 2.688259 4.507214 12 C 4.204038 4.514387 2.668785 4.668876 5.277442 13 H 4.575540 5.946978 4.959244 3.767810 5.483209 14 H 4.021612 5.889086 5.604558 2.505506 4.681639 15 H 4.855311 4.696959 2.483644 5.607382 5.909370 16 H 4.902047 5.488867 3.747674 4.965447 5.958987 17 S 3.135968 3.524888 2.796482 3.630459 3.939135 18 O 4.401599 4.616818 3.113513 4.694869 5.294994 19 O 2.482984 3.738807 3.717348 2.297359 3.155655 11 12 13 14 15 11 C 0.000000 12 C 2.975997 0.000000 13 H 1.081562 2.746713 0.000000 14 H 1.080623 4.056558 1.803819 0.000000 15 H 4.056024 1.080036 3.774711 5.136575 0.000000 16 H 2.745526 1.079601 2.141782 3.774858 1.800986 17 S 4.105665 3.635749 4.682880 4.740333 4.031918 18 O 4.452705 3.440470 4.732117 5.197888 3.647830 19 O 3.439945 4.085091 4.266336 3.790930 4.775588 16 17 18 19 16 H 0.000000 17 S 4.380410 0.000000 18 O 4.060379 1.426321 0.000000 19 O 4.646400 1.471536 2.633791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.217194 1.282737 1.585543 2 6 0 -0.270684 -0.097467 1.456356 3 6 0 0.775624 -0.800716 0.682176 4 6 0 1.419832 0.003681 -0.389753 5 6 0 0.904237 1.391496 -0.535774 6 6 0 0.394867 2.055673 0.577553 7 1 0 -0.747477 1.783702 2.396011 8 1 0 -0.821835 -0.699147 2.179735 9 1 0 1.196633 1.940974 -1.432664 10 1 0 0.331370 3.138002 0.600798 11 6 0 2.405607 -0.446534 -1.177858 12 6 0 1.115827 -2.068570 0.958033 13 1 0 2.825088 -1.440248 -1.098194 14 1 0 2.861837 0.144444 -1.959103 15 1 0 0.645634 -2.652953 1.735137 16 1 0 1.878859 -2.613803 0.423203 17 16 0 -1.619780 -0.122558 -0.437732 18 8 0 -1.883522 -1.510697 -0.632412 19 8 0 -0.794269 0.815466 -1.214946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955704 1.1017446 0.9364768 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60121 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51866 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47187 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339792 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856823 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833268 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319867 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838871 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830016 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612488 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610863 Mulliken charges: 1 1 C -0.005635 2 C -0.345864 3 C 0.069570 4 C -0.021855 5 C 0.122808 6 C -0.339792 7 H 0.136609 8 H 0.167778 9 H 0.143177 10 H 0.166732 11 C -0.319867 12 C -0.357992 13 H 0.161129 14 H 0.156598 15 H 0.161018 16 H 0.158952 17 S 1.169984 18 O -0.612488 19 O -0.610863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130974 2 C -0.178086 3 C 0.069570 4 C -0.021855 5 C 0.265985 6 C -0.173059 11 C -0.002140 12 C -0.038022 17 S 1.169984 18 O -0.612488 19 O -0.610863 APT charges: 1 1 C 0.316111 2 C -0.604978 3 C 0.124546 4 C -0.021273 5 C 0.317533 6 C -0.749244 7 H 0.156112 8 H 0.180128 9 H 0.142599 10 H 0.217145 11 C -0.384212 12 C -0.441848 13 H 0.162706 14 H 0.211953 15 H 0.213614 16 H 0.158397 17 S 1.197331 18 O -0.678140 19 O -0.518476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472223 2 C -0.424850 3 C 0.124546 4 C -0.021273 5 C 0.460132 6 C -0.532100 11 C -0.009553 12 C -0.069837 17 S 1.197331 18 O -0.678140 19 O -0.518476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6168 Y= 1.0783 Z= 1.4850 Tot= 1.9361 N-N= 3.495605885229D+02 E-N=-6.274546974995D+02 KE=-3.453941323311D+01 Exact polarizability: 93.882 11.224 130.070 -19.076 -6.218 92.189 Approx polarizability: 69.779 17.936 123.281 -17.778 -5.502 75.211 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -483.0878 -2.2063 -1.8974 -0.5062 0.0159 0.2438 Low frequencies --- 0.4472 53.3893 97.6208 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9060091 14.0331015 46.6121336 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 -- -483.0878 53.3893 97.6208 Red. masses -- 9.3142 4.0852 6.4750 Frc consts -- 1.2807 0.0069 0.0364 IR Inten -- 36.8668 0.2389 1.9962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 2 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 3 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 4 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 5 6 0.45 0.19 0.25 -0.02 0.00 -0.06 0.02 -0.01 0.03 6 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 7 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 8 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 11 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 12 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 13 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 14 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 15 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 16 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 19 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 4 5 6 A A A Frequencies -- 146.7046 181.3392 222.2941 Red. masses -- 6.8131 10.3151 5.5506 Frc consts -- 0.0864 0.1999 0.1616 IR Inten -- 5.2213 0.3191 14.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 3 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 4 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 5 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 6 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 7 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 8 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 9 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 12 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 13 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 14 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 16 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 17 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 19 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.02 -0.16 7 8 9 A A A Frequencies -- 252.8466 296.5667 327.8916 Red. masses -- 4.6279 11.4152 3.0569 Frc consts -- 0.1743 0.5915 0.1936 IR Inten -- 13.9312 40.6240 15.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 3 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 4 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.02 -0.05 -0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 6 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 7 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.01 -0.03 -0.04 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 12 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 13 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 16 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.28 0.37 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 19 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.06 10 11 12 A A A Frequencies -- 335.0912 401.4659 427.4729 Red. masses -- 7.3564 2.5838 3.0203 Frc consts -- 0.4867 0.2454 0.3252 IR Inten -- 72.5018 0.0313 2.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 4 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 5 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 6 6 -0.01 -0.03 0.03 0.16 0.02 0.00 0.05 0.01 0.03 7 1 0.19 -0.06 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 12 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 13 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 14 1 0.26 -0.22 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 16 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 19 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3325 491.0010 550.0970 Red. masses -- 2.7442 3.6158 3.3717 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1829 3.2518 3.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 4 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 5 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 6 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 7 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 12 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 13 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8248 603.7428 720.9715 Red. masses -- 1.1845 1.4060 3.5502 Frc consts -- 0.2486 0.3019 1.0873 IR Inten -- 5.4670 5.3228 5.6036 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 0.05 0.03 0.02 0.02 0.07 2 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 3 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 4 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 5 6 0.05 0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 6 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 7 1 0.11 -0.02 0.05 0.01 0.00 0.07 0.06 0.02 0.09 8 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 9 1 0.09 0.02 0.01 0.13 0.04 0.13 0.32 0.15 0.14 10 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 11 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.03 0.03 12 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 13 1 0.20 0.12 0.20 0.48 0.21 0.43 -0.06 0.00 0.00 14 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 15 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 16 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 0.03 -0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 779.3184 823.6155 840.7467 Red. masses -- 1.4034 5.1097 2.8427 Frc consts -- 0.5022 2.0422 1.1839 IR Inten -- 112.2661 0.7725 1.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 4 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 5 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 6 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 7 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 8 1 0.37 0.02 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 13 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 16 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.0993 916.8581 947.1557 Red. masses -- 2.6346 1.4184 1.5576 Frc consts -- 1.1377 0.7025 0.8233 IR Inten -- 6.6228 2.7833 7.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 2 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 3 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 -0.06 0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 6 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 7 1 0.38 -0.10 0.27 0.28 0.01 0.21 0.06 0.08 -0.06 8 1 0.03 -0.06 -0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 9 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 10 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 12 6 0.00 0.05 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 13 1 0.02 0.01 -0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 14 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 15 1 -0.06 0.15 0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 16 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 17 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.00 19 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8964 980.5463 989.3854 Red. masses -- 1.5537 1.5750 1.5623 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4834 2.6668 47.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 4 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 5 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 6 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 7 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.62 0.27 0.35 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 12 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 13 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 16 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1028.5609 1039.6153 1138.6205 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0467 102.9185 7.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 3 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 4 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.04 0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 7 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 8 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 12 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 13 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 14 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 16 1 0.45 0.20 0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1771 1168.0407 1182.6596 Red. masses -- 1.4809 9.6115 1.0941 Frc consts -- 1.1462 7.7260 0.9017 IR Inten -- 32.0223 180.9237 7.8118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 3 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 5 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 6 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 1 0.20 -0.35 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 12 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 13 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 14 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 16 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9345 1305.8615 1328.8552 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6705 15.7685 19.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 2 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 3 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 4 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 0.02 -0.08 0.02 5 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 6 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 7 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 8 1 -0.30 0.56 0.27 -0.05 0.17 0.06 -0.09 0.11 0.08 9 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 10 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 -0.02 0.03 0.02 11 6 -0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 -0.02 12 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 13 1 0.07 0.02 -0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 14 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 15 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 16 1 0.01 0.08 -0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5213 1371.1256 1433.9744 Red. masses -- 1.3759 2.4256 4.2658 Frc consts -- 1.4655 2.6868 5.1681 IR Inten -- 4.7741 26.3436 10.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 2 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 4 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 6 6 0.02 0.00 -0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 7 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 8 1 0.05 -0.13 -0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 12 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 13 1 0.29 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 14 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.24 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 16 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.1977 1600.3487 1761.1748 Red. masses -- 9.7018 8.6312 9.9172 Frc consts -- 12.7109 13.0242 18.1235 IR Inten -- 233.3683 50.8751 3.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 3 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 4 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 5 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.02 0.01 6 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 7 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 8 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 9 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 10 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 11 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 12 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 13 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 15 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 16 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6415 2723.0406 2728.1420 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6754 37.0548 40.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 12 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 13 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 15 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 16 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1347 2743.3524 2753.0403 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1457 23.7428 127.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 9 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 13 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 14 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0421 2779.5109 2788.2669 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3704 220.5197 122.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 13 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 16 1 -0.02 0.02 0.01 0.22 -0.16 -0.15 0.43 -0.30 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.008941638.075821927.16067 X 0.99026 -0.11580 -0.07725 Y 0.11429 0.99316 -0.02378 Z 0.07947 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05288 0.04494 Rotational constants (GHZ): 1.29557 1.10174 0.93648 1 imaginary frequencies ignored. Zero-point vibrational energy 344638.8 (Joules/Mol) 82.37066 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.45 211.07 260.91 319.83 (Kelvin) 363.79 426.69 471.76 482.12 577.62 615.04 655.12 706.44 791.47 858.70 868.65 1037.32 1121.26 1185.00 1209.65 1231.73 1319.15 1362.74 1366.69 1410.79 1423.50 1479.87 1495.77 1638.22 1649.09 1680.55 1701.58 1789.74 1878.84 1911.92 1934.46 1972.74 2063.17 2145.50 2302.54 2533.93 2543.24 3917.84 3925.18 3936.68 3947.07 3961.01 3986.91 3999.09 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095521 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.668 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.940 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.605 1.235 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115699D-43 -43.936671 -101.167924 Total V=0 0.276292D+17 16.441368 37.857649 Vib (Bot) 0.180039D-57 -57.744634 -132.961934 Vib (Bot) 1 0.387068D+01 0.587787 1.353429 Vib (Bot) 2 0.210325D+01 0.322891 0.743484 Vib (Bot) 3 0.138346D+01 0.140966 0.324587 Vib (Bot) 4 0.110708D+01 0.044181 0.101730 Vib (Bot) 5 0.888970D+00 -0.051113 -0.117692 Vib (Bot) 6 0.770852D+00 -0.113029 -0.260259 Vib (Bot) 7 0.642495D+00 -0.192130 -0.442396 Vib (Bot) 8 0.570579D+00 -0.243684 -0.561104 Vib (Bot) 9 0.555843D+00 -0.255048 -0.587269 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408404D+00 -0.388910 -0.895498 Vib (Bot) 12 0.374985D+00 -0.425986 -0.980868 Vib (Bot) 13 0.337395D+00 -0.471862 -1.086502 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251007D+00 -0.600314 -1.382275 Vib (Bot) 16 0.246371D+00 -0.608411 -1.400917 Vib (V=0) 0.429937D+03 2.633405 6.063638 Vib (V=0) 1 0.440284D+01 0.643733 1.482249 Vib (V=0) 2 0.266187D+01 0.425186 0.979027 Vib (V=0) 3 0.197104D+01 0.294695 0.678561 Vib (V=0) 4 0.171476D+01 0.234203 0.539271 Vib (V=0) 5 0.151994D+01 0.181825 0.418668 Vib (V=0) 6 0.141881D+01 0.151924 0.349819 Vib (V=0) 7 0.131413D+01 0.118637 0.273171 Vib (V=0) 8 0.125866D+01 0.099907 0.230045 Vib (V=0) 9 0.124764D+01 0.096088 0.221252 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114560D+01 0.059031 0.135925 Vib (V=0) 12 0.112499D+01 0.051149 0.117775 Vib (V=0) 13 0.110319D+01 0.042649 0.098204 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105740D+01 0.024241 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750670D+06 5.875449 13.528722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007290 -0.000035987 -0.000005495 2 6 0.000014979 0.000024100 -0.000003976 3 6 -0.000013913 0.000006147 0.000003110 4 6 -0.000008881 0.000006586 0.000001760 5 6 0.000020901 0.000016999 -0.000038964 6 6 0.000020702 -0.000005637 0.000035160 7 1 -0.000003525 0.000000895 0.000001815 8 1 -0.000005373 0.000001607 0.000010882 9 1 -0.000005103 -0.000002604 -0.000000859 10 1 -0.000003105 -0.000000616 0.000002083 11 6 0.000001181 0.000000860 0.000001588 12 6 -0.000000030 -0.000001871 -0.000000195 13 1 0.000000485 -0.000000040 -0.000000474 14 1 0.000000007 -0.000000080 0.000000365 15 1 0.000000108 0.000000033 0.000000244 16 1 0.000000213 0.000000119 -0.000000578 17 16 0.000024506 0.000009288 0.000009799 18 8 0.000001594 0.000008296 -0.000001574 19 8 -0.000037456 -0.000028095 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038964 RMS 0.000013242 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C8H8O2S1|WLT113|23-Feb-20 17|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||wlt_exercise 3_other DA_exo_postfrozen_TS_opt||0,1|C,-1 .4195211403,1.28671555,-0.009311703|C,-1.3194629726,2.6652310654,-0.12 84686254|C,-2.3287778672,3.4064623303,-0.9162079662|C,-2.9793988334,2. 6296909663,-2.0045133266|C,-2.5061259474,1.2268863206,-2.1506037452|C, -2.0381384975,0.539968481,-1.032919375|H,-0.9200312243,0.7640672793,0. 8070051155|H,-0.7621726278,3.2444856437,0.6083862182|H,-2.8000861959,0 .6925107931,-3.0560667128|H,-2.0098482184,-0.5439648028,-1.0156801393| C,-3.936098962,3.1161586288,-2.8067783106|C,-2.6329279216,4.6829401762 ,-0.6380230121|H,-4.3248021546,4.1223750753,-2.7279412174|H,-4.3971642 892,2.5448887072,-3.5997571901|H,-2.1580474569,5.2471928512,0.15101707 66|H,-3.3684690421,5.2556763742,-1.182533279|S,0.0630720888,2.65821537 33,-1.9984446725|O,0.3746557461,4.0382810039,-2.179350446|O,-0.7782398 836,1.7519604831,-2.7961376893||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0095354|RMSD=6.984e-009|RMSF=1.324e-005|ZeroPoint=0.131266|Thermal=0 .1415193|Dipole=-0.266488,-0.4197062,0.577094|DipoleDeriv=0.1641259,0. 3251874,0.151344,0.5197226,0.6008629,0.3080539,0.1996118,0.269093,0.18 3344,-0.6459902,-0.2059584,0.0447704,-0.3557703,-0.7270453,-0.146483,0 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.00002809,0.00001469|||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 21:08:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\wlt_exercise 3_other DA_exo_postfrozen_TS_opt.chk" --------------------------------------------- wlt_exercise 3_other DA_exo_postfrozen_TS_opt --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4195211403,1.28671555,-0.009311703 C,0,-1.3194629726,2.6652310654,-0.1284686254 C,0,-2.3287778672,3.4064623303,-0.9162079662 C,0,-2.9793988334,2.6296909663,-2.0045133266 C,0,-2.5061259474,1.2268863206,-2.1506037452 C,0,-2.0381384975,0.539968481,-1.032919375 H,0,-0.9200312243,0.7640672793,0.8070051155 H,0,-0.7621726278,3.2444856437,0.6083862182 H,0,-2.8000861959,0.6925107931,-3.0560667128 H,0,-2.0098482184,-0.5439648028,-1.0156801393 C,0,-3.936098962,3.1161586288,-2.8067783106 C,0,-2.6329279216,4.6829401762,-0.6380230121 H,0,-4.3248021546,4.1223750753,-2.7279412174 H,0,-4.3971642892,2.5448887072,-3.5997571901 H,0,-2.1580474569,5.2471928512,0.1510170766 H,0,-3.3684690421,5.2556763742,-1.182533279 S,0,0.0630720888,2.6582153733,-1.9984446725 O,0,0.3746557461,4.0382810039,-2.179350446 O,0,-0.7782398836,1.7519604831,-2.7961376893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9178 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7064 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6299 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4429 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2524 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.245 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.4031 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.3454 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1669 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1208 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7082 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5458 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2159 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 93.5264 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.9713 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 95.8778 calculate D2E/DX2 analytically ! ! A18 A(9,5,19) 95.5918 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.954 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.4227 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.9613 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 123.415 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 123.5077 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0772 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 123.6918 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6944 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 120.083 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1769 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.2285 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -159.2441 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.6495 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.0427 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3843 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.6199 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.3016 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 151.798 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.1924 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.7081 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7363 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.54 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.8163 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.54 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 1.1376 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -179.455 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) -179.8373 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) -0.4299 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3392 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.5871 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) -69.4541 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -149.964 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 13.1098 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) 111.2427 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -0.3509 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 179.5281 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 178.8873 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.2337 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4796 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 158.8081 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.0957 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.6166 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) 66.9571 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,10) -103.7552 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,17) 56.004 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,17) -64.1954 calculate D2E/DX2 analytically ! ! D39 D(9,5,19,17) 173.8072 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -105.7052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419521 1.286716 -0.009312 2 6 0 -1.319463 2.665231 -0.128469 3 6 0 -2.328778 3.406462 -0.916208 4 6 0 -2.979399 2.629691 -2.004513 5 6 0 -2.506126 1.226886 -2.150604 6 6 0 -2.038138 0.539968 -1.032919 7 1 0 -0.920031 0.764067 0.807005 8 1 0 -0.762173 3.244486 0.608386 9 1 0 -2.800086 0.692511 -3.056067 10 1 0 -2.009848 -0.543965 -1.015680 11 6 0 -3.936099 3.116159 -2.806778 12 6 0 -2.632928 4.682940 -0.638023 13 1 0 -4.324802 4.122375 -2.727941 14 1 0 -4.397164 2.544889 -3.599757 15 1 0 -2.158047 5.247193 0.151017 16 1 0 -3.368469 5.255676 -1.182533 17 16 0 0.063072 2.658215 -1.998445 18 8 0 0.374656 4.038281 -2.179350 19 8 0 -0.778240 1.751960 -2.796138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387269 0.000000 3 C 2.478414 1.479417 0.000000 4 C 2.866641 2.505233 1.486973 0.000000 5 C 2.401962 2.750643 2.511123 1.487680 0.000000 6 C 1.409997 2.418939 2.883553 2.489359 1.392870 7 H 1.090424 2.156173 3.454892 3.952997 3.387824 8 H 2.155579 1.090442 2.192003 3.481567 3.837200 9 H 3.397316 3.828146 3.488074 2.211467 1.091711 10 H 2.170865 3.400399 3.964528 3.462645 2.161078 11 C 4.183999 3.771401 2.498402 1.339983 2.458605 12 C 3.660871 2.460891 1.341376 2.490616 3.774690 13 H 4.885956 4.232327 2.789090 2.135782 3.467673 14 H 4.831217 4.640751 3.495993 2.135896 2.722720 15 H 4.031936 2.729077 2.134574 3.488875 4.645587 16 H 4.574658 3.466971 2.138102 2.778997 4.232251 17 S 2.834739 2.325567 2.729845 3.042611 2.944934 18 O 3.936909 2.993563 3.050127 3.642029 4.025378 19 O 2.897256 2.871140 2.945451 2.498436 1.917813 6 7 8 9 10 6 C 0.000000 7 H 2.164649 0.000000 8 H 3.411215 2.493360 0.000000 9 H 2.167247 4.296865 4.908552 0.000000 10 H 1.084439 2.494159 4.306581 2.513270 0.000000 11 C 3.658632 5.261980 4.664078 2.688259 4.507214 12 C 4.204038 4.514387 2.668785 4.668876 5.277442 13 H 4.575540 5.946978 4.959244 3.767810 5.483209 14 H 4.021612 5.889086 5.604558 2.505506 4.681639 15 H 4.855311 4.696959 2.483644 5.607382 5.909370 16 H 4.902047 5.488867 3.747674 4.965447 5.958987 17 S 3.135968 3.524888 2.796482 3.630459 3.939135 18 O 4.401599 4.616818 3.113513 4.694869 5.294994 19 O 2.482984 3.738807 3.717348 2.297359 3.155655 11 12 13 14 15 11 C 0.000000 12 C 2.975997 0.000000 13 H 1.081562 2.746713 0.000000 14 H 1.080623 4.056558 1.803819 0.000000 15 H 4.056024 1.080036 3.774711 5.136575 0.000000 16 H 2.745526 1.079601 2.141782 3.774858 1.800986 17 S 4.105665 3.635749 4.682880 4.740333 4.031918 18 O 4.452705 3.440470 4.732117 5.197888 3.647830 19 O 3.439945 4.085091 4.266336 3.790930 4.775588 16 17 18 19 16 H 0.000000 17 S 4.380410 0.000000 18 O 4.060379 1.426321 0.000000 19 O 4.646400 1.471536 2.633791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.217194 1.282737 1.585543 2 6 0 -0.270684 -0.097467 1.456356 3 6 0 0.775624 -0.800716 0.682176 4 6 0 1.419832 0.003681 -0.389753 5 6 0 0.904237 1.391496 -0.535774 6 6 0 0.394867 2.055673 0.577553 7 1 0 -0.747477 1.783702 2.396011 8 1 0 -0.821835 -0.699147 2.179735 9 1 0 1.196633 1.940974 -1.432664 10 1 0 0.331370 3.138002 0.600798 11 6 0 2.405607 -0.446534 -1.177858 12 6 0 1.115827 -2.068570 0.958033 13 1 0 2.825088 -1.440248 -1.098194 14 1 0 2.861837 0.144444 -1.959103 15 1 0 0.645634 -2.652953 1.735137 16 1 0 1.878859 -2.613803 0.423203 17 16 0 -1.619780 -0.122558 -0.437732 18 8 0 -1.883522 -1.510697 -0.632412 19 8 0 -0.794269 0.815466 -1.214946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955704 1.1017446 0.9364768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5605885229 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\wlt_exercise 3_other DA_exo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953540644542E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60121 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51866 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47187 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339792 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856823 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833268 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319867 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838871 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830016 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612488 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610863 Mulliken charges: 1 1 C -0.005635 2 C -0.345864 3 C 0.069570 4 C -0.021855 5 C 0.122808 6 C -0.339792 7 H 0.136609 8 H 0.167778 9 H 0.143177 10 H 0.166732 11 C -0.319867 12 C -0.357992 13 H 0.161129 14 H 0.156598 15 H 0.161018 16 H 0.158952 17 S 1.169984 18 O -0.612488 19 O -0.610863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130974 2 C -0.178086 3 C 0.069570 4 C -0.021855 5 C 0.265985 6 C -0.173059 11 C -0.002140 12 C -0.038022 17 S 1.169984 18 O -0.612488 19 O -0.610863 APT charges: 1 1 C 0.316111 2 C -0.604978 3 C 0.124546 4 C -0.021273 5 C 0.317533 6 C -0.749244 7 H 0.156112 8 H 0.180128 9 H 0.142599 10 H 0.217145 11 C -0.384212 12 C -0.441848 13 H 0.162706 14 H 0.211953 15 H 0.213614 16 H 0.158397 17 S 1.197331 18 O -0.678140 19 O -0.518476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472223 2 C -0.424850 3 C 0.124546 4 C -0.021273 5 C 0.460132 6 C -0.532100 11 C -0.009553 12 C -0.069837 17 S 1.197331 18 O -0.678140 19 O -0.518476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6168 Y= 1.0783 Z= 1.4850 Tot= 1.9361 N-N= 3.495605885229D+02 E-N=-6.274546975093D+02 KE=-3.453941323199D+01 Exact polarizability: 93.882 11.224 130.070 -19.076 -6.218 92.189 Approx polarizability: 69.779 17.936 123.281 -17.778 -5.502 75.211 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 --- -483.0878 -2.2065 -1.8976 -0.5066 0.0159 0.2437 Low frequencies --- 0.4469 53.3893 97.6208 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9060124 14.0331006 46.6121407 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 -- -483.0878 53.3893 97.6208 Red. masses -- 9.3142 4.0852 6.4750 Frc consts -- 1.2807 0.0069 0.0364 IR Inten -- 36.8668 0.2389 1.9962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 2 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 3 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 4 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 5 6 0.45 0.19 0.25 -0.02 0.00 -0.06 0.02 -0.01 0.03 6 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 7 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 8 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 11 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 12 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 13 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 14 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 15 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 16 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 19 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 4 5 6 A A A Frequencies -- 146.7046 181.3391 222.2941 Red. masses -- 6.8131 10.3151 5.5506 Frc consts -- 0.0864 0.1999 0.1616 IR Inten -- 5.2213 0.3191 14.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 3 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 4 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 5 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 6 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 7 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 8 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 9 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 12 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 13 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 14 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 16 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 17 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 19 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.02 -0.16 7 8 9 A A A Frequencies -- 252.8466 296.5667 327.8916 Red. masses -- 4.6279 11.4152 3.0569 Frc consts -- 0.1743 0.5915 0.1936 IR Inten -- 13.9312 40.6240 15.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 3 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 4 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.02 -0.05 -0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 6 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 7 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.01 -0.03 -0.04 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 12 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 13 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 16 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.28 0.37 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 19 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.06 10 11 12 A A A Frequencies -- 335.0912 401.4659 427.4729 Red. masses -- 7.3564 2.5838 3.0203 Frc consts -- 0.4867 0.2454 0.3252 IR Inten -- 72.5018 0.0313 2.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 4 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 5 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 6 6 -0.01 -0.03 0.03 0.16 0.02 0.00 0.05 0.01 0.03 7 1 0.19 -0.06 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 12 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 13 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 14 1 0.26 -0.22 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 16 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 19 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3325 491.0010 550.0970 Red. masses -- 2.7442 3.6158 3.3717 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1829 3.2518 3.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 4 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 5 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 6 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 7 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 12 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 13 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8248 603.7428 720.9715 Red. masses -- 1.1845 1.4060 3.5502 Frc consts -- 0.2486 0.3019 1.0873 IR Inten -- 5.4670 5.3228 5.6036 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 0.05 0.03 0.02 0.02 0.07 2 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 3 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 4 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 5 6 0.05 0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 6 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 7 1 0.11 -0.02 0.05 0.01 0.00 0.07 0.06 0.02 0.09 8 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 9 1 0.09 0.02 0.01 0.13 0.04 0.13 0.32 0.15 0.14 10 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 11 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.03 0.03 12 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 13 1 0.20 0.12 0.20 0.48 0.21 0.43 -0.06 0.00 0.00 14 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 15 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 16 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 0.03 -0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 779.3184 823.6155 840.7467 Red. masses -- 1.4034 5.1097 2.8427 Frc consts -- 0.5022 2.0422 1.1839 IR Inten -- 112.2661 0.7725 1.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 4 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 5 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 6 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 7 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 8 1 0.37 0.02 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 13 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 16 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.0993 916.8581 947.1557 Red. masses -- 2.6346 1.4184 1.5576 Frc consts -- 1.1377 0.7025 0.8233 IR Inten -- 6.6228 2.7833 7.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 2 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 3 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 -0.06 0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 6 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 7 1 0.38 -0.10 0.27 0.28 0.01 0.21 0.06 0.08 -0.06 8 1 0.03 -0.06 -0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 9 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 10 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 12 6 0.00 0.05 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 13 1 0.02 0.01 -0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 14 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 15 1 -0.06 0.15 0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 16 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 17 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.00 19 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8964 980.5463 989.3854 Red. masses -- 1.5537 1.5750 1.5623 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4834 2.6668 47.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 4 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 5 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 6 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 7 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.62 0.27 0.35 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 12 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 13 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 16 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1028.5609 1039.6153 1138.6205 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0467 102.9185 7.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 3 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 4 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.04 0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 7 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 8 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 12 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 13 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 14 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 16 1 0.45 0.20 0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1771 1168.0407 1182.6596 Red. masses -- 1.4809 9.6115 1.0941 Frc consts -- 1.1462 7.7260 0.9017 IR Inten -- 32.0223 180.9237 7.8118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 3 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 5 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 6 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 1 0.20 -0.35 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 12 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 13 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 14 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 16 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9345 1305.8615 1328.8551 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6705 15.7685 19.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 2 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 3 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 4 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 0.02 -0.08 0.02 5 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 6 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 7 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 8 1 -0.30 0.56 0.27 -0.05 0.17 0.06 -0.09 0.11 0.08 9 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 10 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 -0.02 0.03 0.02 11 6 -0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 -0.02 12 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 13 1 0.07 0.02 -0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 14 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 15 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 16 1 0.01 0.08 -0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5213 1371.1256 1433.9744 Red. masses -- 1.3759 2.4256 4.2658 Frc consts -- 1.4655 2.6868 5.1681 IR Inten -- 4.7741 26.3436 10.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 2 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 4 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 6 6 0.02 0.00 -0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 7 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 8 1 0.05 -0.13 -0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 12 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 13 1 0.29 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 14 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.24 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 16 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.1977 1600.3487 1761.1748 Red. masses -- 9.7018 8.6312 9.9172 Frc consts -- 12.7109 13.0242 18.1235 IR Inten -- 233.3682 50.8751 3.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 3 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 4 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 5 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.02 0.01 6 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 7 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 8 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 9 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 10 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 11 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 12 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 13 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 15 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 16 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6415 2723.0406 2728.1420 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6754 37.0548 40.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 12 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 13 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 15 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 16 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1347 2743.3524 2753.0403 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1457 23.7428 127.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 9 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 13 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 14 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0421 2779.5109 2788.2669 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3704 220.5197 122.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 13 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 16 1 -0.02 0.02 0.01 0.22 -0.16 -0.15 0.43 -0.30 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.008941638.075821927.16067 X 0.99026 -0.11580 -0.07725 Y 0.11429 0.99316 -0.02378 Z 0.07947 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05288 0.04494 Rotational constants (GHZ): 1.29557 1.10174 0.93648 1 imaginary frequencies ignored. Zero-point vibrational energy 344638.8 (Joules/Mol) 82.37066 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.45 211.07 260.91 319.83 (Kelvin) 363.79 426.69 471.76 482.12 577.62 615.04 655.12 706.44 791.47 858.70 868.65 1037.32 1121.26 1185.00 1209.65 1231.73 1319.15 1362.74 1366.69 1410.79 1423.50 1479.87 1495.77 1638.22 1649.09 1680.55 1701.58 1789.74 1878.84 1911.92 1934.46 1972.74 2063.17 2145.50 2302.54 2533.93 2543.24 3917.84 3925.18 3936.68 3947.07 3961.01 3986.91 3999.09 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095521 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.668 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.940 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.605 1.235 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115699D-43 -43.936671 -101.167923 Total V=0 0.276292D+17 16.441368 37.857650 Vib (Bot) 0.180039D-57 -57.744634 -132.961934 Vib (Bot) 1 0.387068D+01 0.587787 1.353430 Vib (Bot) 2 0.210325D+01 0.322891 0.743484 Vib (Bot) 3 0.138346D+01 0.140966 0.324587 Vib (Bot) 4 0.110708D+01 0.044181 0.101730 Vib (Bot) 5 0.888970D+00 -0.051113 -0.117692 Vib (Bot) 6 0.770852D+00 -0.113029 -0.260259 Vib (Bot) 7 0.642495D+00 -0.192130 -0.442396 Vib (Bot) 8 0.570579D+00 -0.243684 -0.561104 Vib (Bot) 9 0.555843D+00 -0.255048 -0.587269 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408404D+00 -0.388910 -0.895498 Vib (Bot) 12 0.374985D+00 -0.425986 -0.980868 Vib (Bot) 13 0.337395D+00 -0.471862 -1.086502 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251007D+00 -0.600314 -1.382275 Vib (Bot) 16 0.246371D+00 -0.608411 -1.400917 Vib (V=0) 0.429937D+03 2.633405 6.063639 Vib (V=0) 1 0.440284D+01 0.643733 1.482249 Vib (V=0) 2 0.266187D+01 0.425186 0.979028 Vib (V=0) 3 0.197104D+01 0.294696 0.678561 Vib (V=0) 4 0.171476D+01 0.234203 0.539272 Vib (V=0) 5 0.151994D+01 0.181825 0.418668 Vib (V=0) 6 0.141881D+01 0.151924 0.349819 Vib (V=0) 7 0.131413D+01 0.118637 0.273171 Vib (V=0) 8 0.125866D+01 0.099907 0.230045 Vib (V=0) 9 0.124764D+01 0.096088 0.221252 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114560D+01 0.059031 0.135925 Vib (V=0) 12 0.112499D+01 0.051149 0.117775 Vib (V=0) 13 0.110319D+01 0.042649 0.098204 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105740D+01 0.024241 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750670D+06 5.875449 13.528722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007291 -0.000035987 -0.000005494 2 6 0.000014981 0.000024099 -0.000003975 3 6 -0.000013912 0.000006150 0.000003110 4 6 -0.000008880 0.000006585 0.000001756 5 6 0.000020898 0.000016999 -0.000038963 6 6 0.000020700 -0.000005637 0.000035161 7 1 -0.000003525 0.000000895 0.000001815 8 1 -0.000005373 0.000001608 0.000010882 9 1 -0.000005102 -0.000002603 -0.000000859 10 1 -0.000003105 -0.000000616 0.000002083 11 6 0.000001180 0.000000859 0.000001589 12 6 -0.000000031 -0.000001872 -0.000000195 13 1 0.000000486 -0.000000039 -0.000000474 14 1 0.000000006 -0.000000081 0.000000366 15 1 0.000000107 0.000000033 0.000000245 16 1 0.000000214 0.000000119 -0.000000578 17 16 0.000024503 0.000009283 0.000009797 18 8 0.000001596 0.000008298 -0.000001572 19 8 -0.000037454 -0.000028091 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038963 RMS 0.000013241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035985 RMS 0.000009159 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05450 0.07222 0.07906 0.08499 0.08532 Eigenvalues --- 0.08611 0.10138 0.10339 0.10662 0.10776 Eigenvalues --- 0.10853 0.13989 0.14735 0.15128 0.16090 Eigenvalues --- 0.18497 0.22389 0.25907 0.26453 0.26828 Eigenvalues --- 0.26898 0.27049 0.27602 0.27924 0.28068 Eigenvalues --- 0.28535 0.36633 0.37093 0.39172 0.44803 Eigenvalues --- 0.50192 0.53858 0.62502 0.75612 0.76649 Eigenvalues --- 0.81750 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76469 -0.23253 0.18908 -0.18343 0.16937 D3 R10 R1 D31 D10 1 -0.16463 -0.16228 -0.15562 0.15016 0.14111 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014092 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00003 0.00000 -0.00003 -0.00003 2.62153 R2 2.66451 -0.00001 0.00000 0.00003 0.00003 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79569 0.00001 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00001 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81131 0.00001 0.00000 0.00002 0.00002 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00004 0.00000 0.00000 0.00000 2.63214 R11 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62414 -0.00001 0.00000 0.00011 0.00011 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69536 0.00001 0.00000 -0.00002 -0.00002 2.69534 R19 2.78080 0.00003 0.00000 -0.00001 -0.00001 2.78079 A1 2.08927 0.00000 0.00000 0.00003 0.00003 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.08794 -0.00001 0.00000 0.00004 0.00004 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01140 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01004 0.00001 0.00000 0.00003 0.00003 2.01007 A11 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A12 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.08647 -0.00001 0.00000 0.00000 0.00000 2.08647 A14 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A15 1.63234 0.00002 0.00000 0.00001 0.00001 1.63235 A16 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67338 0.00001 0.00000 0.00001 0.00001 1.67340 A18 1.66839 -0.00001 0.00000 0.00002 0.00002 1.66841 A19 2.05869 0.00001 0.00000 0.00004 0.00004 2.05872 A20 2.10177 0.00000 0.00000 -0.00002 -0.00002 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A29 2.09584 0.00003 0.00000 -0.00002 -0.00002 2.09583 D1 0.49178 0.00000 0.00000 -0.00022 -0.00022 0.49156 D2 -3.04086 -0.00001 0.00000 -0.00009 -0.00009 -3.04095 D3 -2.77933 0.00001 0.00000 -0.00011 -0.00011 -2.77944 D4 -0.02879 0.00000 0.00000 0.00002 0.00002 -0.02877 D5 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D6 3.00271 0.00001 0.00000 0.00013 0.00013 3.00284 D7 -2.99122 0.00000 0.00000 -0.00009 -0.00009 -2.99131 D8 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D9 -0.47650 0.00000 0.00000 0.00025 0.00025 -0.47625 D10 2.64937 0.00000 0.00000 0.00025 0.00025 2.64963 D11 3.04023 0.00001 0.00000 0.00012 0.00012 3.04035 D12 -0.11708 0.00000 0.00000 0.00013 0.00013 -0.11695 D13 -0.01285 0.00000 0.00000 -0.00009 -0.00009 -0.01294 D14 3.11611 -0.00001 0.00000 -0.00009 -0.00009 3.11602 D15 -3.13839 0.00000 0.00000 -0.00009 -0.00009 -3.13848 D16 -0.00943 0.00000 0.00000 -0.00009 -0.00009 -0.00952 D17 0.01986 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51206 0.00000 0.00000 -0.00012 -0.00012 0.51195 D22 -2.92495 -0.00001 0.00000 -0.00016 -0.00016 -2.92510 D23 -1.21220 -0.00002 0.00000 -0.00013 -0.00013 -1.21234 D24 -2.61737 0.00000 0.00000 -0.00011 -0.00011 -2.61748 D25 0.22881 -0.00001 0.00000 -0.00016 -0.00016 0.22865 D26 1.94155 -0.00001 0.00000 -0.00013 -0.00013 1.94142 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12217 0.00000 0.00000 0.00000 0.00000 3.12218 D30 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D31 -0.53197 0.00000 0.00000 0.00016 0.00016 -0.53181 D32 2.77172 -0.00001 0.00000 0.00005 0.00005 2.77177 D33 2.91637 0.00001 0.00000 0.00020 0.00020 2.91657 D34 -0.06312 0.00000 0.00000 0.00009 0.00009 -0.06303 D35 1.16862 0.00002 0.00000 0.00018 0.00018 1.16880 D36 -1.81087 0.00001 0.00000 0.00007 0.00007 -1.81080 D37 0.97745 0.00000 0.00000 0.00005 0.00005 0.97750 D38 -1.12042 0.00000 0.00000 0.00005 0.00005 -1.12037 D39 3.03351 0.00000 0.00000 0.00004 0.00004 3.03355 D40 -1.84490 0.00000 0.00000 -0.00004 -0.00004 -1.84495 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.470566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.08 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7064 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2524 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.245 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4031 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1669 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1208 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5458 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2159 -DE/DX = 0.0 ! ! A15 A(4,5,19) 93.5264 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.9713 -DE/DX = 0.0 ! ! A17 A(6,5,19) 95.8778 -DE/DX = 0.0 ! ! A18 A(9,5,19) 95.5918 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.954 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4227 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.9613 -DE/DX = 0.0 ! ! A22 A(4,11,13) 123.415 -DE/DX = 0.0 ! ! A23 A(4,11,14) 123.5077 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0772 -DE/DX = 0.0 ! ! A25 A(3,12,15) 123.2968 -DE/DX = 0.0 ! ! A26 A(3,12,16) 123.6918 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6944 -DE/DX = 0.0 ! ! A29 A(5,19,17) 120.083 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1769 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2285 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2441 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 172.0427 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3843 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.6199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.3016 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 151.798 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.1924 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.7081 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7363 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.54 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8163 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.54 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 1.1376 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -179.455 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) -179.8373 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -0.4299 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3392 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.5871 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) -69.4541 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.964 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 13.1098 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) 111.2427 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -0.3509 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 179.5281 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 178.8873 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.2337 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4796 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 158.8081 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0957 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.6166 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) 66.9571 -DE/DX = 0.0 ! ! D36 D(19,5,6,10) -103.7552 -DE/DX = 0.0 ! ! D37 D(4,5,19,17) 56.004 -DE/DX = 0.0 ! ! D38 D(6,5,19,17) -64.1954 -DE/DX = 0.0 ! ! D39 D(9,5,19,17) 173.8072 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -105.7052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C8H8O2S1|WLT113|23-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||w lt_exercise 3_other DA_exo_postfrozen_TS_opt||0,1|C,-1.4195211403,1.28 671555,-0.009311703|C,-1.3194629726,2.6652310654,-0.1284686254|C,-2.32 87778672,3.4064623303,-0.9162079662|C,-2.9793988334,2.6296909663,-2.00 45133266|C,-2.5061259474,1.2268863206,-2.1506037452|C,-2.0381384975,0. 539968481,-1.032919375|H,-0.9200312243,0.7640672793,0.8070051155|H,-0. 7621726278,3.2444856437,0.6083862182|H,-2.8000861959,0.6925107931,-3.0 560667128|H,-2.0098482184,-0.5439648028,-1.0156801393|C,-3.936098962,3 .1161586288,-2.8067783106|C,-2.6329279216,4.6829401762,-0.6380230121|H ,-4.3248021546,4.1223750753,-2.7279412174|H,-4.3971642892,2.5448887072 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 21:08:23 2017.