Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6408. 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 16-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69935 1.14379 0. C -2.80144 0.95402 -0.7615 C -3.70622 2.05427 -1.08949 C -3.38671 3.37819 -0.54986 C -2.19165 3.50748 0.28337 C -1.38316 2.45368 0.53655 H -1.02113 0.32391 0.2371 H -3.05403 -0.02883 -1.15896 H -1.97754 4.49781 0.68645 H -0.48727 2.54918 1.14655 O -5.95799 3.49889 0.27901 S -6.25598 2.10002 0.06147 O -6.0305 0.96422 0.89385 C -4.23887 4.43017 -0.70356 H -4.12264 5.35621 -0.15441 H -5.04106 4.46565 -1.43159 C -4.87955 1.81305 -1.75873 H -5.42681 2.5909 -2.28094 H -5.13556 0.82021 -2.10965 Add virtual bond connecting atoms C14 and O11 Dist= 4.14D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and S12 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4504 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4618 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4649 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3721 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4626 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3625 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3521 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.088 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4467 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1882 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1683 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4261 calculate D2E/DX2 analytically ! ! R17 R(12,17) 2.3 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.085 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5811 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5902 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6624 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.369 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9686 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5535 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4246 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6708 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9016 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.3189 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4669 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7587 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8275 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4122 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2812 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7857 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9317 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 120.3862 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.5526 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.5244 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 96.6831 calculate D2E/DX2 analytically ! ! A23 A(13,12,17) 105.541 calculate D2E/DX2 analytically ! ! A24 A(4,14,11) 96.4373 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 122.4066 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 124.3279 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 102.7422 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.0836 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 95.9591 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 122.6848 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 121.3993 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 89.4044 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 103.25 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.4443 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.796 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2391 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4972 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4676 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1291 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7128 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.589 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0053 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6765 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.9858 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.3572 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.0479 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3025 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.9094 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.9182 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.6887 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 105.8462 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -161.0265 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -3.6471 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -67.1826 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 25.9447 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -176.6759 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2194 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.2278 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 174.8831 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -5.5641 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 58.0796 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 167.6236 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -17.6203 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -115.3646 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -5.8206 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 168.9355 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1509 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.283 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.3167 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2493 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 103.0596 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -14.0087 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,13) 134.5776 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,17) 17.5093 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,4) -39.9137 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -165.2558 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,3) 64.0968 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,18) -58.716 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,19) -171.658 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,3) -71.2709 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,18) 165.9164 calculate D2E/DX2 analytically ! ! D48 D(13,12,17,19) 52.9743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -1.699346 1.143791 0.000000 2 6 0 -2.801441 0.954020 -0.761498 3 6 0 -3.706223 2.054267 -1.089490 4 6 0 -3.386713 3.378189 -0.549861 5 6 0 -2.191647 3.507481 0.283374 6 6 0 -1.383157 2.453683 0.536545 7 1 0 -1.021132 0.323913 0.237098 8 1 0 -3.054027 -0.028825 -1.158962 9 1 0 -1.977538 4.497808 0.686452 10 1 0 -0.487272 2.549182 1.146549 11 8 0 -5.957988 3.498895 0.279009 12 16 0 -6.255979 2.100020 0.061467 13 8 0 -6.030504 0.964219 0.893851 14 6 0 -4.238870 4.430167 -0.703556 15 1 0 -4.122639 5.356207 -0.154405 16 1 0 -5.041059 4.465647 -1.431585 17 6 0 -4.879554 1.813051 -1.758726 18 1 0 -5.426812 2.590901 -2.280944 19 1 0 -5.135563 0.820213 -2.109651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352962 0.000000 3 C 2.458355 1.461764 0.000000 4 C 2.853435 2.502784 1.464942 0.000000 5 C 2.430986 2.825556 2.508092 1.462593 0.000000 6 C 1.450404 2.438326 2.863592 2.459517 1.352125 7 H 1.090133 2.136289 3.458854 3.942573 3.392249 8 H 2.133865 1.089845 2.183909 3.476986 3.915290 9 H 3.434827 3.915841 3.480404 2.183527 1.090441 10 H 2.181472 3.397140 3.950501 3.460031 2.137359 11 O 4.874463 4.186028 3.005027 2.704265 3.766353 12 S 4.656292 3.731544 2.797865 3.200020 4.306853 13 O 4.426076 3.628654 3.244091 3.860205 4.645179 14 C 4.212415 3.762068 2.465271 1.362517 2.452856 15 H 4.862164 4.636095 3.456963 2.147214 2.708905 16 H 4.924552 4.218581 2.777331 2.167225 3.460970 17 C 3.695233 2.459868 1.372140 2.477819 3.777050 18 H 4.603350 3.446835 2.160547 2.788992 4.228728 19 H 4.045110 2.698805 2.146306 3.469101 4.649153 6 7 8 9 10 6 C 0.000000 7 H 2.180975 0.000000 8 H 3.439389 2.491198 0.000000 9 H 2.134059 4.305581 5.005476 0.000000 10 H 1.088042 2.462505 4.306940 2.495942 0.000000 11 O 4.699774 5.869822 4.790152 4.124054 5.619903 12 S 4.908683 5.530735 4.034095 4.944194 5.887031 13 O 4.893261 5.092654 3.749612 5.381059 5.770909 14 C 3.687741 5.300942 4.636147 2.655244 4.586445 15 H 4.050533 5.924239 5.581186 2.458729 4.773653 16 H 4.615385 6.008184 4.921676 3.724550 5.572844 17 C 4.231249 4.592196 2.661724 4.648496 5.317392 18 H 4.930337 5.557858 3.708358 4.933480 6.012363 19 H 4.873513 4.762571 2.440792 5.596072 5.932856 11 12 13 14 15 11 O 0.000000 12 S 1.446712 0.000000 13 O 2.609190 1.426095 0.000000 14 C 2.188165 3.175464 4.215976 0.000000 15 H 2.646878 3.898781 4.901872 1.082879 0.000000 16 H 2.168294 3.049824 4.318177 1.083878 1.807701 17 C 2.856126 2.300000 3.013531 2.893641 3.962413 18 H 2.767663 2.532858 3.617991 2.698566 3.724239 19 H 3.682040 2.758077 3.137305 3.976547 5.042246 16 17 18 19 16 H 0.000000 17 C 2.677568 0.000000 18 H 2.094013 1.085013 0.000000 19 H 3.709163 1.083705 1.802638 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 -2.482374 -1.223120 -0.215436 2 6 0 -1.380279 -1.412891 0.546062 3 6 0 -0.475497 -0.312644 0.874054 4 6 0 -0.795007 1.011278 0.334425 5 6 0 -1.990073 1.140570 -0.498810 6 6 0 -2.798563 0.086772 -0.751981 7 1 0 -3.160588 -2.042998 -0.452534 8 1 0 -1.127693 -2.395736 0.943526 9 1 0 -2.204182 2.130897 -0.901888 10 1 0 -3.694448 0.182271 -1.361985 11 8 0 1.776268 1.131984 -0.494445 12 16 0 2.074259 -0.266891 -0.276903 13 8 0 1.848784 -1.402692 -1.109287 14 6 0 0.057150 2.063256 0.488120 15 1 0 -0.059080 2.989296 -0.061031 16 1 0 0.859339 2.098736 1.216149 17 6 0 0.697834 -0.553860 1.543290 18 1 0 1.245092 0.223990 2.065508 19 1 0 0.953843 -1.546698 1.894215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560212 0.8084512 0.6818907 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 340.6423328058 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) = -0.541799172947E-02 A.U. after 22 cycles NFock= 21 Conv=0.80D-08 -V/T= 0.9998 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 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= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.76D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.75D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=6.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.40D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.49D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.74D-09 Max=4.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16710 -1.09767 -1.08141 -1.01728 -0.99157 Alpha occ. eigenvalues -- -0.90452 -0.84680 -0.77375 -0.74401 -0.71347 Alpha occ. eigenvalues -- -0.63384 -0.61152 -0.59286 -0.56199 -0.54040 Alpha occ. eigenvalues -- -0.53473 -0.52837 -0.51732 -0.51004 -0.49679 Alpha occ. eigenvalues -- -0.47976 -0.45438 -0.43670 -0.43388 -0.42328 Alpha occ. eigenvalues -- -0.40173 -0.38183 -0.34274 -0.31133 Alpha virt. eigenvalues -- -0.03834 -0.00519 0.02377 0.03198 0.04460 Alpha virt. eigenvalues -- 0.09214 0.10550 0.13889 0.14146 0.15592 Alpha virt. eigenvalues -- 0.16746 0.18046 0.18728 0.19323 0.20565 Alpha virt. eigenvalues -- 0.20759 0.21259 0.21433 0.21498 0.22219 Alpha virt. eigenvalues -- 0.22334 0.22533 0.23146 0.28813 0.29739 Alpha virt. eigenvalues -- 0.30361 0.30834 0.33949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.202757 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.856554 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854893 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846294 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.650236 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.804267 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.626656 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130960 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.520720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825085 19 H 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.825725 Mulliken charges: 1 1 C -0.061011 2 C -0.239551 3 C 0.183886 4 C -0.117234 5 C -0.087527 6 C -0.202757 7 H 0.143446 8 H 0.162278 9 H 0.145107 10 H 0.153706 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C -0.130960 15 H 0.148440 16 H 0.154866 17 C -0.520720 18 H 0.174915 19 H 0.174275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082435 2 C -0.077273 3 C 0.183886 4 C -0.117234 5 C 0.057580 6 C -0.049050 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C 0.172346 17 C -0.171530 APT charges: 1 1 C -0.061011 2 C -0.239551 3 C 0.183886 4 C -0.117234 5 C -0.087527 6 C -0.202757 7 H 0.143446 8 H 0.162278 9 H 0.145107 10 H 0.153706 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C -0.130960 15 H 0.148440 16 H 0.154866 17 C -0.520720 18 H 0.174915 19 H 0.174275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082435 2 C -0.077273 3 C 0.183886 4 C -0.117234 5 C 0.057580 6 C -0.049050 11 O -0.650236 12 S 1.195733 13 O -0.626656 14 C 0.172346 17 C -0.171530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6623 Y= 1.2714 Z= 2.5739 Tot= 2.9462 N-N= 3.406423328058D+02 E-N=-6.098543972121D+02 KE=-3.437892426225D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.922 5.891 125.058 19.982 1.201 48.565 Calling FoFJK, ICntrl= 100147 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 0.000014672 0.000026724 0.000021475 2 6 -0.000036216 0.000005234 -0.000007671 3 6 -0.000039665 0.000030918 -0.000037151 4 6 -0.000026256 -0.000046562 -0.000031752 5 6 -0.000017654 0.000047010 0.000004015 6 6 0.000029229 -0.000049741 -0.000004128 7 1 -0.000004633 -0.000014874 -0.000014445 8 1 0.000007946 -0.000010075 -0.000005163 9 1 0.000012027 -0.000001590 0.000006831 10 1 -0.000011449 0.000015929 0.000008626 11 8 -0.000990062 -0.000466235 0.000576308 12 16 -0.002526219 0.000527740 0.003289630 13 8 0.000013337 -0.000019070 -0.000005314 14 6 0.000986797 0.000506936 -0.000569425 15 1 0.000016844 0.000014764 0.000008558 16 1 -0.000011382 -0.000010159 0.000016626 17 6 0.002561549 -0.000540658 -0.003277847 18 1 -0.000008251 -0.000006532 0.000028316 19 1 0.000029385 -0.000009757 -0.000007489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289630 RMS 0.000818494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003892125 RMS 0.000415714 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01374 0.00277 0.00543 0.00819 0.01039 Eigenvalues --- 0.01247 0.01339 0.01602 0.01882 0.01973 Eigenvalues --- 0.02054 0.02262 0.02309 0.02728 0.02918 Eigenvalues --- 0.03028 0.03052 0.03964 0.04518 0.04949 Eigenvalues --- 0.05484 0.05930 0.06509 0.08456 0.10348 Eigenvalues --- 0.10799 0.10937 0.11101 0.11160 0.13742 Eigenvalues --- 0.14761 0.14949 0.16447 0.23893 0.25993 Eigenvalues --- 0.26142 0.26232 0.27195 0.27330 0.27756 Eigenvalues --- 0.28016 0.32035 0.37040 0.39284 0.42019 Eigenvalues --- 0.44689 0.51189 0.61381 0.64279 0.64826 Eigenvalues --- 0.71138 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D32 D21 1 -0.68543 -0.42641 -0.27707 -0.23373 0.21587 D18 R15 A27 A32 D20 1 0.15805 -0.15275 -0.10021 0.09828 0.09315 RFO step: Lambda0=4.934350808D-04 Lambda=-4.21589080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03454879 RMS(Int)= 0.00067223 Iteration 2 RMS(Cart)= 0.00066831 RMS(Int)= 0.00017770 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00017770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55673 0.00002 0.00000 0.00220 0.00220 2.55893 R2 2.74087 0.00000 0.00000 -0.00354 -0.00353 2.73734 R3 2.06005 0.00001 0.00000 -0.00001 -0.00001 2.06004 R4 2.76233 -0.00001 0.00000 -0.00266 -0.00267 2.75966 R5 2.05951 0.00001 0.00000 -0.00048 -0.00048 2.05903 R6 2.76834 0.00005 0.00000 -0.00948 -0.00946 2.75888 R7 2.59297 -0.00006 0.00000 0.00512 0.00505 2.59802 R8 2.76390 0.00002 0.00000 -0.00567 -0.00568 2.75823 R9 2.57478 0.00006 0.00000 0.01125 0.01134 2.58612 R10 2.55515 0.00003 0.00000 0.00284 0.00285 2.55800 R11 2.06064 0.00000 0.00000 -0.00013 -0.00013 2.06050 R12 2.05610 0.00000 0.00000 -0.00041 -0.00041 2.05569 R13 2.73389 0.00002 0.00000 0.01037 0.01035 2.74424 R14 4.13503 0.00116 0.00000 -0.17967 -0.17974 3.95530 R15 4.09748 0.00033 0.00000 -0.01667 -0.01668 4.08080 R16 2.69493 0.00001 0.00000 0.00029 0.00029 2.69522 R17 4.34637 0.00389 0.00000 0.03637 0.03625 4.38262 R18 2.04634 0.00002 0.00000 0.00064 0.00064 2.04698 R19 2.04823 -0.00004 0.00000 0.00100 0.00134 2.04958 R20 2.05038 -0.00001 0.00000 -0.00213 -0.00213 2.04825 R21 2.04791 0.00000 0.00000 -0.00169 -0.00169 2.04621 A1 2.10885 0.00001 0.00000 -0.00023 -0.00024 2.10860 A2 2.12199 -0.00003 0.00000 -0.00111 -0.00110 2.12089 A3 2.05234 0.00002 0.00000 0.00134 0.00134 2.05368 A4 2.12341 0.00001 0.00000 -0.00122 -0.00125 2.12216 A5 2.11829 -0.00001 0.00000 -0.00018 -0.00016 2.11813 A6 2.04149 0.00000 0.00000 0.00139 0.00141 2.04290 A7 2.05170 -0.00002 0.00000 0.00061 0.00059 2.05229 A8 2.10181 0.00002 0.00000 0.00067 0.00076 2.10256 A9 2.12356 0.00001 0.00000 -0.00233 -0.00243 2.12112 A10 2.05777 0.00001 0.00000 0.00324 0.00316 2.06093 A11 2.11741 0.00008 0.00000 -0.00547 -0.00542 2.11199 A12 2.10254 -0.00009 0.00000 0.00080 0.00073 2.10328 A13 2.12509 -0.00001 0.00000 -0.00148 -0.00150 2.12359 A14 2.03902 0.00002 0.00000 0.00248 0.00249 2.04151 A15 2.11904 -0.00001 0.00000 -0.00103 -0.00102 2.11802 A16 2.09930 0.00000 0.00000 -0.00106 -0.00107 2.09823 A17 2.05575 0.00002 0.00000 0.00190 0.00191 2.05766 A18 2.12811 -0.00002 0.00000 -0.00084 -0.00084 2.12727 A19 2.10114 0.00008 0.00000 0.01873 0.01829 2.11943 A20 1.98187 0.00013 0.00000 0.00392 0.00510 1.98697 A21 2.27808 0.00006 0.00000 -0.00309 -0.00327 2.27481 A22 1.68744 -0.00037 0.00000 -0.00886 -0.00881 1.67863 A23 1.84204 0.00015 0.00000 -0.00394 -0.00392 1.83811 A24 1.68315 0.00044 0.00000 0.02119 0.02144 1.70459 A25 2.13640 0.00002 0.00000 -0.00337 -0.00358 2.13282 A26 2.16993 -0.00004 0.00000 -0.00485 -0.00535 2.16458 A27 1.79319 -0.00029 0.00000 -0.05427 -0.05449 1.73870 A28 1.97368 0.00003 0.00000 0.00493 0.00477 1.97845 A29 1.67480 0.00002 0.00000 -0.00783 -0.00770 1.66710 A30 2.14125 -0.00004 0.00000 0.00118 0.00104 2.14229 A31 2.11882 0.00002 0.00000 -0.00180 -0.00171 2.11711 A32 1.56040 -0.00016 0.00000 -0.00789 -0.00793 1.55247 A33 1.80205 0.00014 0.00000 0.01877 0.01871 1.82077 A34 1.96252 0.00002 0.00000 -0.00018 -0.00014 1.96238 D1 0.01389 -0.00001 0.00000 0.00086 0.00085 0.01474 D2 -3.12831 -0.00007 0.00000 0.00024 0.00020 -3.12812 D3 -3.13282 0.00003 0.00000 0.00041 0.00043 -3.13239 D4 0.00816 -0.00003 0.00000 -0.00021 -0.00022 0.00794 D5 0.00225 0.00004 0.00000 -0.00515 -0.00511 -0.00286 D6 3.13658 0.00002 0.00000 -0.00530 -0.00527 3.13131 D7 -3.13442 0.00000 0.00000 -0.00471 -0.00470 -3.13912 D8 -0.00009 -0.00002 0.00000 -0.00486 -0.00486 -0.00496 D9 -0.01181 -0.00007 0.00000 0.01192 0.01188 0.00008 D10 -3.03662 -0.00014 0.00000 0.02204 0.02194 -3.01468 D11 3.13037 -0.00001 0.00000 0.01251 0.01251 -3.14030 D12 0.10556 -0.00008 0.00000 0.02263 0.02257 0.12813 D13 -0.00528 0.00012 0.00000 -0.02010 -0.02007 -0.02535 D14 -3.03529 0.00012 0.00000 -0.00552 -0.00553 -3.04082 D15 3.01799 0.00019 0.00000 -0.03013 -0.03002 2.98797 D16 -0.01202 0.00020 0.00000 -0.01555 -0.01547 -0.02749 D17 1.84736 0.00026 0.00000 0.03235 0.03239 1.87975 D18 -2.81044 0.00008 0.00000 0.01800 0.01805 -2.79239 D19 -0.06365 0.00007 0.00000 0.01546 0.01547 -0.04819 D20 -1.17256 0.00019 0.00000 0.04268 0.04264 -1.12992 D21 0.45282 0.00001 0.00000 0.02833 0.02830 0.48112 D22 -3.08358 0.00000 0.00000 0.02579 0.02572 -3.05786 D23 0.02128 -0.00009 0.00000 0.01676 0.01672 0.03800 D24 -3.12812 -0.00004 0.00000 0.01316 0.01316 -3.11496 D25 3.05229 -0.00009 0.00000 0.00188 0.00183 3.05412 D26 -0.09711 -0.00003 0.00000 -0.00171 -0.00173 -0.09884 D27 1.01368 0.00018 0.00000 0.02471 0.02493 1.03861 D28 2.92558 0.00014 0.00000 -0.02828 -0.02817 2.89741 D29 -0.30753 0.00029 0.00000 -0.07539 -0.07526 -0.38279 D30 -2.01349 0.00018 0.00000 0.03953 0.03969 -1.97380 D31 -0.10159 0.00014 0.00000 -0.01347 -0.01341 -0.11500 D32 2.94848 0.00029 0.00000 -0.06057 -0.06050 2.88798 D33 -0.02009 0.00001 0.00000 -0.00401 -0.00398 -0.02407 D34 3.12908 0.00004 0.00000 -0.00386 -0.00382 3.12525 D35 3.12967 -0.00005 0.00000 -0.00026 -0.00028 3.12939 D36 -0.00435 -0.00002 0.00000 -0.00011 -0.00012 -0.00447 D37 1.79873 -0.00003 0.00000 -0.01666 -0.01632 1.78241 D38 -0.24450 0.00009 0.00000 -0.00022 -0.00002 -0.24452 D39 2.34882 -0.00012 0.00000 -0.00195 -0.00238 2.34645 D40 0.30559 0.00001 0.00000 0.01449 0.01392 0.31951 D41 -0.69663 0.00019 0.00000 -0.00244 -0.00273 -0.69936 D42 -2.88426 0.00010 0.00000 0.00980 0.00981 -2.87445 D43 1.11870 -0.00010 0.00000 -0.01036 -0.01048 1.10822 D44 -1.02479 -0.00005 0.00000 -0.01019 -0.01028 -1.03507 D45 -2.99600 -0.00004 0.00000 -0.00968 -0.00972 -3.00572 D46 -1.24391 -0.00005 0.00000 -0.00054 -0.00064 -1.24455 D47 2.89579 0.00001 0.00000 -0.00037 -0.00045 2.89534 D48 0.92458 0.00002 0.00000 0.00014 0.00011 0.92469 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.121693 0.001800 NO RMS Displacement 0.034465 0.001200 NO Predicted change in Energy= 3.902464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689666 1.143387 -0.014729 2 6 0 -2.785614 0.952082 -0.786713 3 6 0 -3.700614 2.046067 -1.100711 4 6 0 -3.393336 3.363294 -0.551251 5 6 0 -2.214610 3.495009 0.299431 6 6 0 -1.394818 2.446308 0.545378 7 1 0 -1.002833 0.327757 0.211949 8 1 0 -3.022618 -0.026865 -1.202285 9 1 0 -2.016520 4.480983 0.720766 10 1 0 -0.507245 2.544192 1.166665 11 8 0 -5.906756 3.550206 0.264628 12 16 0 -6.243202 2.148962 0.085263 13 8 0 -6.016600 1.028616 0.938293 14 6 0 -4.261650 4.410228 -0.702255 15 1 0 -4.170488 5.323392 -0.126774 16 1 0 -5.017671 4.464528 -1.478024 17 6 0 -4.881846 1.799561 -1.759525 18 1 0 -5.431428 2.571134 -2.286259 19 1 0 -5.139956 0.803987 -2.098179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354127 0.000000 3 C 2.457255 1.460351 0.000000 4 C 2.849270 2.497742 1.459936 0.000000 5 C 2.429895 2.823514 2.503605 1.459590 0.000000 6 C 1.448536 2.437518 2.861205 2.457139 1.353633 7 H 1.090126 2.136683 3.457410 3.938460 3.392277 8 H 2.134606 1.089590 2.183356 3.471953 3.913007 9 H 3.433269 3.913713 3.476028 2.182403 1.090371 10 H 2.180841 3.397274 3.948004 3.457121 2.138047 11 O 4.863607 4.194889 2.998941 2.649127 3.692722 12 S 4.664319 3.761353 2.807468 3.162513 4.252912 13 O 4.432131 3.663438 3.249082 3.814575 4.576720 14 C 4.214267 3.760929 2.462272 1.368518 2.455885 15 H 4.862044 4.632683 3.451115 2.150844 2.711105 16 H 4.924107 4.218681 2.779561 2.170274 3.457812 17 C 3.696606 2.461457 1.374813 2.474035 3.772001 18 H 4.604247 3.445330 2.162622 2.791341 4.229332 19 H 4.044807 2.699037 2.146954 3.463195 4.641959 6 7 8 9 10 6 C 0.000000 7 H 2.180157 0.000000 8 H 3.438116 2.491053 0.000000 9 H 2.134754 4.305316 5.003105 0.000000 10 H 1.087826 2.463671 4.306897 2.495575 0.000000 11 O 4.653493 5.868169 4.823435 4.025959 5.566009 12 S 4.879236 5.549261 4.094407 4.868987 5.850371 13 O 4.850268 5.114356 3.828844 5.288365 5.718577 14 C 3.692193 5.303039 4.633899 2.659061 4.590263 15 H 4.053855 5.924959 5.576699 2.463241 4.776640 16 H 4.614372 6.007313 4.922284 3.720465 5.570100 17 C 4.229683 4.593436 2.665160 4.642410 5.315468 18 H 4.932339 5.557538 3.704991 4.934706 6.014232 19 H 4.869463 4.762276 2.444599 5.587720 5.928705 11 12 13 14 15 11 O 0.000000 12 S 1.452189 0.000000 13 O 2.612338 1.426248 0.000000 14 C 2.093053 3.108063 4.148077 0.000000 15 H 2.512371 3.797119 4.794538 1.083216 0.000000 16 H 2.159466 3.050843 4.317631 1.084590 1.811420 17 C 2.865728 2.319185 3.026590 2.884102 3.948328 18 H 2.773363 2.541913 3.622088 2.694386 3.718638 19 H 3.703047 2.791689 3.168458 3.965476 5.025070 16 17 18 19 16 H 0.000000 17 C 2.683233 0.000000 18 H 2.099852 1.083888 0.000000 19 H 3.714715 1.082809 1.800872 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 -2.518169 -1.164848 -0.230486 2 6 0 -1.431805 -1.400093 0.542905 3 6 0 -0.489203 -0.337340 0.881554 4 6 0 -0.757911 0.997700 0.355362 5 6 0 -1.928224 1.177091 -0.498212 6 6 0 -2.774782 0.155754 -0.767533 7 1 0 -3.225616 -1.957203 -0.475566 8 1 0 -1.223507 -2.392646 0.941224 9 1 0 -2.097404 2.175719 -0.901981 10 1 0 -3.656156 0.289182 -1.391025 11 8 0 1.763835 1.131464 -0.445127 12 16 0 2.061344 -0.281477 -0.290395 13 8 0 1.808959 -1.379252 -1.165250 14 6 0 0.137595 2.017715 0.529949 15 1 0 0.074133 2.943530 -0.028795 16 1 0 0.890780 2.037093 1.310123 17 6 0 0.681506 -0.627971 1.541163 18 1 0 1.249010 0.118510 2.084778 19 1 0 0.910851 -1.636289 1.862365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587390 0.8125907 0.6906884 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 341.2203141672 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.013064 0.000284 0.009882 Ang= -1.88 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) = -0.541237590670E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 0.000150127 0.000181025 0.000137667 2 6 -0.000187614 0.000095486 -0.000123053 3 6 0.000582614 0.000273490 0.000467599 4 6 0.000883815 -0.001037573 0.000042405 5 6 -0.000256617 0.000127000 -0.000264764 6 6 0.000082647 -0.000295101 -0.000024594 7 1 -0.000003317 0.000003637 0.000001426 8 1 -0.000002656 0.000005088 0.000002675 9 1 0.000002209 -0.000005399 -0.000002209 10 1 -0.000012221 -0.000003381 0.000000469 11 8 0.000475557 0.001038820 -0.000177922 12 16 -0.000086881 -0.000889748 -0.000232188 13 8 0.000013024 -0.000042237 -0.000015172 14 6 -0.001383692 0.000340215 0.000574874 15 1 0.000207202 0.000212014 -0.000103814 16 1 0.000109652 0.000011557 -0.000173027 17 6 -0.000630812 0.000005724 -0.000034010 18 1 0.000039297 -0.000021366 -0.000065852 19 1 0.000017665 0.000000748 -0.000010510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383692 RMS 0.000373994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039328 RMS 0.000167420 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01737 0.00277 0.00573 0.00820 0.01042 Eigenvalues --- 0.01262 0.01411 0.01599 0.01889 0.01971 Eigenvalues --- 0.02056 0.02263 0.02309 0.02727 0.02927 Eigenvalues --- 0.03029 0.03054 0.03963 0.04522 0.04951 Eigenvalues --- 0.05485 0.05940 0.06508 0.08427 0.10347 Eigenvalues --- 0.10792 0.10937 0.11101 0.11159 0.13738 Eigenvalues --- 0.14761 0.14948 0.16444 0.23868 0.25993 Eigenvalues --- 0.26141 0.26232 0.27190 0.27325 0.27755 Eigenvalues --- 0.28016 0.32015 0.37010 0.39282 0.42010 Eigenvalues --- 0.44678 0.51188 0.61378 0.64253 0.64799 Eigenvalues --- 0.71134 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D32 D21 1 -0.69659 -0.41567 -0.28339 -0.24216 0.20621 D18 R15 A32 D20 A27 1 0.15417 -0.15273 0.09324 0.09124 -0.09004 RFO step: Lambda0=2.430738231D-05 Lambda=-1.40272007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624952 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00012 0.00000 -0.00024 -0.00024 2.55869 R2 2.73734 -0.00022 0.00000 0.00024 0.00025 2.73758 R3 2.06004 0.00000 0.00000 -0.00002 -0.00002 2.06001 R4 2.75966 -0.00013 0.00000 0.00052 0.00052 2.76018 R5 2.05903 -0.00001 0.00000 0.00003 0.00003 2.05906 R6 2.75888 -0.00032 0.00000 0.00098 0.00097 2.75985 R7 2.59802 0.00055 0.00000 -0.00112 -0.00113 2.59689 R8 2.75823 -0.00023 0.00000 0.00024 0.00024 2.75846 R9 2.58612 0.00104 0.00000 -0.00037 -0.00036 2.58576 R10 2.55800 0.00016 0.00000 -0.00015 -0.00015 2.55784 R11 2.06050 -0.00001 0.00000 0.00000 0.00000 2.06051 R12 2.05569 -0.00001 0.00000 -0.00001 -0.00001 2.05569 R13 2.74424 0.00090 0.00000 -0.00095 -0.00094 2.74330 R14 3.95530 -0.00037 0.00000 0.02443 0.02444 3.97974 R15 4.08080 -0.00006 0.00000 -0.00032 -0.00033 4.08047 R16 2.69522 0.00003 0.00000 -0.00076 -0.00076 2.69446 R17 4.38262 -0.00020 0.00000 0.01270 0.01270 4.39532 R18 2.04698 0.00014 0.00000 0.00013 0.00013 2.04711 R19 2.04958 0.00006 0.00000 -0.00019 -0.00018 2.04940 R20 2.04825 0.00000 0.00000 -0.00032 -0.00032 2.04794 R21 2.04621 0.00000 0.00000 -0.00020 -0.00020 2.04601 A1 2.10860 -0.00005 0.00000 0.00002 0.00002 2.10862 A2 2.12089 0.00002 0.00000 0.00009 0.00009 2.12098 A3 2.05368 0.00002 0.00000 -0.00011 -0.00011 2.05357 A4 2.12216 0.00001 0.00000 0.00021 0.00021 2.12237 A5 2.11813 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04290 -0.00001 0.00000 -0.00022 -0.00022 2.04268 A7 2.05229 0.00003 0.00000 -0.00026 -0.00026 2.05203 A8 2.10256 -0.00005 0.00000 -0.00041 -0.00040 2.10216 A9 2.12112 0.00002 0.00000 0.00115 0.00114 2.12226 A10 2.06093 0.00005 0.00000 -0.00013 -0.00013 2.06080 A11 2.11199 -0.00005 0.00000 0.00064 0.00064 2.11263 A12 2.10328 0.00000 0.00000 -0.00017 -0.00017 2.10310 A13 2.12359 0.00001 0.00000 0.00023 0.00023 2.12382 A14 2.04151 0.00000 0.00000 -0.00016 -0.00016 2.04136 A15 2.11802 -0.00001 0.00000 -0.00007 -0.00006 2.11796 A16 2.09823 -0.00005 0.00000 0.00006 0.00006 2.09829 A17 2.05766 0.00002 0.00000 -0.00012 -0.00012 2.05754 A18 2.12727 0.00003 0.00000 0.00006 0.00006 2.12733 A19 2.11943 -0.00002 0.00000 -0.00157 -0.00157 2.11786 A20 1.98697 -0.00006 0.00000 0.00020 0.00023 1.98720 A21 2.27481 0.00005 0.00000 0.00254 0.00253 2.27734 A22 1.67863 -0.00003 0.00000 -0.00082 -0.00081 1.67782 A23 1.83811 -0.00002 0.00000 -0.00019 -0.00018 1.83793 A24 1.70459 0.00003 0.00000 -0.00042 -0.00043 1.70415 A25 2.13282 0.00000 0.00000 0.00017 0.00016 2.13297 A26 2.16458 -0.00009 0.00000 -0.00037 -0.00037 2.16421 A27 1.73870 0.00016 0.00000 0.01215 0.01214 1.75084 A28 1.97845 0.00005 0.00000 0.00009 0.00010 1.97855 A29 1.66710 0.00006 0.00000 -0.00172 -0.00172 1.66537 A30 2.14229 0.00001 0.00000 0.00089 0.00088 2.14317 A31 2.11711 -0.00003 0.00000 0.00087 0.00087 2.11797 A32 1.55247 0.00003 0.00000 -0.00196 -0.00196 1.55051 A33 1.82077 -0.00002 0.00000 -0.00298 -0.00297 1.81779 A34 1.96238 0.00000 0.00000 0.00072 0.00071 1.96309 D1 0.01474 -0.00001 0.00000 0.00001 0.00001 0.01475 D2 -3.12812 -0.00001 0.00000 -0.00029 -0.00029 -3.12840 D3 -3.13239 0.00000 0.00000 0.00017 0.00017 -3.13222 D4 0.00794 -0.00001 0.00000 -0.00013 -0.00013 0.00781 D5 -0.00286 0.00000 0.00000 0.00172 0.00172 -0.00114 D6 3.13131 0.00000 0.00000 0.00176 0.00176 3.13306 D7 -3.13912 0.00000 0.00000 0.00157 0.00157 -3.13755 D8 -0.00496 0.00000 0.00000 0.00160 0.00160 -0.00335 D9 0.00008 0.00000 0.00000 -0.00411 -0.00412 -0.00404 D10 -3.01468 -0.00003 0.00000 -0.00842 -0.00842 -3.02310 D11 -3.14030 0.00000 0.00000 -0.00383 -0.00383 3.13905 D12 0.12813 -0.00003 0.00000 -0.00814 -0.00814 0.11999 D13 -0.02535 0.00002 0.00000 0.00641 0.00641 -0.01894 D14 -3.04082 0.00000 0.00000 0.00334 0.00334 -3.03747 D15 2.98797 0.00004 0.00000 0.01065 0.01065 2.99862 D16 -0.02749 0.00002 0.00000 0.00758 0.00758 -0.01991 D17 1.87975 0.00000 0.00000 -0.00349 -0.00349 1.87627 D18 -2.79239 0.00007 0.00000 -0.00684 -0.00684 -2.79923 D19 -0.04819 -0.00001 0.00000 0.00102 0.00102 -0.04716 D20 -1.12992 -0.00003 0.00000 -0.00786 -0.00786 -1.13778 D21 0.48112 0.00004 0.00000 -0.01121 -0.01121 0.46991 D22 -3.05786 -0.00004 0.00000 -0.00335 -0.00335 -3.06121 D23 0.03800 -0.00002 0.00000 -0.00497 -0.00497 0.03303 D24 -3.11496 -0.00001 0.00000 -0.00416 -0.00416 -3.11911 D25 3.05412 0.00000 0.00000 -0.00186 -0.00186 3.05226 D26 -0.09884 0.00001 0.00000 -0.00104 -0.00104 -0.09988 D27 1.03861 -0.00003 0.00000 -0.00476 -0.00475 1.03386 D28 2.89741 0.00019 0.00000 0.00990 0.00990 2.90731 D29 -0.38279 -0.00019 0.00000 0.00888 0.00887 -0.37392 D30 -1.97380 -0.00005 0.00000 -0.00790 -0.00790 -1.98170 D31 -0.11500 0.00016 0.00000 0.00675 0.00675 -0.10825 D32 2.88798 -0.00022 0.00000 0.00573 0.00572 2.89370 D33 -0.02407 0.00001 0.00000 0.00086 0.00086 -0.02321 D34 3.12525 0.00001 0.00000 0.00082 0.00082 3.12608 D35 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D36 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00450 D37 1.78241 -0.00003 0.00000 -0.00121 -0.00120 1.78121 D38 -0.24452 0.00000 0.00000 -0.00149 -0.00149 -0.24601 D39 2.34645 -0.00001 0.00000 -0.00239 -0.00240 2.34404 D40 0.31951 0.00002 0.00000 -0.00268 -0.00270 0.31682 D41 -0.69936 0.00003 0.00000 0.00294 0.00294 -0.69641 D42 -2.87445 -0.00002 0.00000 -0.00053 -0.00055 -2.87500 D43 1.10822 0.00004 0.00000 0.00263 0.00262 1.11084 D44 -1.03507 0.00002 0.00000 0.00201 0.00201 -1.03307 D45 -3.00572 0.00002 0.00000 0.00205 0.00205 -3.00367 D46 -1.24455 0.00000 0.00000 0.00027 0.00026 -1.24429 D47 2.89534 -0.00001 0.00000 -0.00036 -0.00036 2.89498 D48 0.92469 -0.00002 0.00000 -0.00031 -0.00031 0.92438 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.019896 0.001800 NO RMS Displacement 0.006249 0.001200 NO Predicted change in Energy= 5.157218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690583 1.143335 -0.012149 2 6 0 -2.787980 0.951917 -0.781820 3 6 0 -3.701150 2.046979 -1.098661 4 6 0 -3.392632 3.364729 -0.549782 5 6 0 -2.210378 3.496968 0.296126 6 6 0 -1.391780 2.447644 0.542944 7 1 0 -1.005254 0.326980 0.216399 8 1 0 -3.027785 -0.027890 -1.193788 9 1 0 -2.009204 4.483895 0.713759 10 1 0 -0.502152 2.545850 1.161229 11 8 0 -5.917285 3.543748 0.267461 12 16 0 -6.249285 2.142424 0.084502 13 8 0 -6.023230 1.019127 0.933114 14 6 0 -4.260171 4.412249 -0.699422 15 1 0 -4.162169 5.328932 -0.130569 16 1 0 -5.022337 4.463234 -1.469249 17 6 0 -4.878578 1.801564 -1.763416 18 1 0 -5.429262 2.574408 -2.286781 19 1 0 -5.136256 0.806732 -2.104231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354000 0.000000 3 C 2.457531 1.460626 0.000000 4 C 2.849669 2.498221 1.460450 0.000000 5 C 2.429981 2.823628 2.504056 1.459716 0.000000 6 C 1.448667 2.437535 2.861571 2.457337 1.353551 7 H 1.090112 2.136610 3.457692 3.938848 3.392271 8 H 2.134513 1.089608 2.183472 3.472423 3.913134 9 H 3.433337 3.913836 3.476507 2.182416 1.090373 10 H 2.180879 3.397215 3.948362 3.457310 2.138004 11 O 4.868796 4.196561 3.002975 2.659663 3.707313 12 S 4.667899 3.761443 2.811046 3.171248 4.265249 13 O 4.436302 3.662288 3.252175 3.823725 4.591654 14 C 4.214372 3.761387 2.463006 1.368326 2.455709 15 H 4.862302 4.633657 3.452673 2.150818 2.710655 16 H 4.923968 4.218324 2.778698 2.169810 3.457938 17 C 3.696419 2.460900 1.374215 2.474759 3.772983 18 H 4.604307 3.445831 2.162448 2.790992 4.228917 19 H 4.045092 2.698934 2.146838 3.464085 4.643258 6 7 8 9 10 6 C 0.000000 7 H 2.180195 0.000000 8 H 3.438171 2.491022 0.000000 9 H 2.134644 4.305255 5.003243 0.000000 10 H 1.087823 2.463574 4.306862 2.495486 0.000000 11 O 4.664497 5.871819 4.820898 4.044274 5.578376 12 S 4.888628 5.550955 4.089297 4.884336 5.861027 13 O 4.862429 5.115939 3.820031 5.307083 5.732819 14 C 3.691993 5.303078 4.634437 2.658772 4.590008 15 H 4.053454 5.925033 5.577885 2.462161 4.775982 16 H 4.614377 6.007243 4.921820 3.720877 5.570265 17 C 4.230187 4.593115 2.663984 4.643770 5.316071 18 H 4.932005 5.557760 3.705898 4.934185 6.013818 19 H 4.870444 4.762422 2.443593 5.589369 5.929813 11 12 13 14 15 11 O 0.000000 12 S 1.451691 0.000000 13 O 2.613050 1.425847 0.000000 14 C 2.105987 3.118207 4.157743 0.000000 15 H 2.534904 3.815251 4.813459 1.083284 0.000000 16 H 2.159293 3.050525 4.316828 1.084495 1.811459 17 C 2.870292 2.325903 3.032112 2.886207 3.952437 18 H 2.775237 2.545983 3.624833 2.695208 3.720508 19 H 3.704887 2.795257 3.171324 3.967464 5.029362 16 17 18 19 16 H 0.000000 17 C 2.681733 0.000000 18 H 2.098002 1.083721 0.000000 19 H 3.712976 1.082702 1.801071 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 -2.514537 -1.173228 -0.230843 2 6 0 -1.425958 -1.402586 0.540976 3 6 0 -0.489345 -0.334347 0.880163 4 6 0 -0.764333 0.998959 0.351397 5 6 0 -1.938714 1.172374 -0.498031 6 6 0 -2.780093 0.146518 -0.765994 7 1 0 -3.217383 -1.969604 -0.476073 8 1 0 -1.211107 -2.394265 0.938039 9 1 0 -2.114750 2.170362 -0.900453 10 1 0 -3.663923 0.275413 -1.386952 11 8 0 1.768078 1.132455 -0.450399 12 16 0 2.066542 -0.278997 -0.288752 13 8 0 1.819007 -1.382808 -1.156719 14 6 0 0.126445 2.023451 0.522406 15 1 0 0.052724 2.951279 -0.031855 16 1 0 0.885505 2.044192 1.296698 17 6 0 0.678547 -0.617840 1.546591 18 1 0 1.244218 0.133389 2.085222 19 1 0 0.911294 -1.623798 1.872354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576390 0.8103868 0.6883581 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 341.0315442869 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001724 0.000362 -0.001440 Ang= 0.26 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) = -0.540833299613E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 -0.000025379 -0.000031480 -0.000021981 2 6 0.000028744 -0.000013169 0.000019757 3 6 -0.000091389 -0.000041651 -0.000080203 4 6 -0.000129297 0.000138489 0.000007173 5 6 0.000037674 -0.000021677 0.000044925 6 6 -0.000010240 0.000049081 0.000005595 7 1 0.000000852 -0.000000494 -0.000000460 8 1 0.000000955 -0.000000679 -0.000001334 9 1 -0.000000325 0.000000711 0.000000686 10 1 0.000001807 0.000000447 -0.000000542 11 8 -0.000077274 -0.000136264 0.000055810 12 16 -0.000023287 0.000133529 0.000087360 13 8 -0.000004948 0.000001798 0.000004565 14 6 0.000217051 -0.000039300 -0.000110118 15 1 -0.000037979 -0.000034771 0.000019604 16 1 -0.000020790 0.000007314 0.000007665 17 6 0.000139916 -0.000013235 -0.000039171 18 1 -0.000011671 0.000007738 0.000011718 19 1 0.000005580 -0.000006387 -0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217051 RMS 0.000059577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137280 RMS 0.000026094 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02155 0.00278 0.00647 0.00822 0.01051 Eigenvalues --- 0.01272 0.01392 0.01598 0.01884 0.01978 Eigenvalues --- 0.02057 0.02264 0.02310 0.02728 0.02937 Eigenvalues --- 0.03043 0.03127 0.03963 0.04522 0.04953 Eigenvalues --- 0.05486 0.05938 0.06509 0.08438 0.10348 Eigenvalues --- 0.10794 0.10937 0.11101 0.11160 0.13740 Eigenvalues --- 0.14761 0.14949 0.16445 0.23875 0.25993 Eigenvalues --- 0.26141 0.26232 0.27192 0.27327 0.27755 Eigenvalues --- 0.28016 0.32023 0.37018 0.39282 0.42012 Eigenvalues --- 0.44680 0.51188 0.61379 0.64252 0.64799 Eigenvalues --- 0.71133 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D32 D21 1 -0.68154 -0.44239 -0.27937 -0.23840 0.21067 D18 R15 A32 R13 D20 1 0.15989 -0.15010 0.09634 0.08942 0.08802 RFO step: Lambda0=8.363956202D-07 Lambda=-6.53754389D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145073 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 -0.00002 0.00000 0.00005 0.00005 2.55873 R2 2.73758 0.00004 0.00000 -0.00005 -0.00005 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76018 0.00002 0.00000 -0.00008 -0.00008 2.76010 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75985 0.00005 0.00000 -0.00022 -0.00022 2.75963 R7 2.59689 -0.00009 0.00000 0.00013 0.00013 2.59702 R8 2.75846 0.00004 0.00000 -0.00011 -0.00011 2.75836 R9 2.58576 -0.00014 0.00000 0.00021 0.00021 2.58597 R10 2.55784 -0.00002 0.00000 0.00005 0.00005 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.74330 -0.00011 0.00000 0.00024 0.00024 2.74354 R14 3.97974 0.00006 0.00000 -0.00532 -0.00532 3.97442 R15 4.08047 0.00003 0.00000 0.00109 0.00109 4.08156 R16 2.69446 0.00000 0.00000 0.00006 0.00006 2.69452 R17 4.39532 0.00010 0.00000 -0.00019 -0.00019 4.39513 R18 2.04711 -0.00002 0.00000 -0.00001 -0.00001 2.04710 R19 2.04940 0.00000 0.00000 0.00008 0.00008 2.04948 R20 2.04794 0.00001 0.00000 0.00001 0.00001 2.04795 R21 2.04601 0.00001 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00001 0.00000 0.00000 0.00000 2.10862 A2 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12096 A3 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A4 2.12237 0.00000 0.00000 -0.00004 -0.00004 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00001 2.11815 A6 2.04268 0.00000 0.00000 0.00004 0.00004 2.04271 A7 2.05203 0.00000 0.00000 0.00003 0.00003 2.05205 A8 2.10216 0.00001 0.00000 0.00009 0.00009 2.10224 A9 2.12226 0.00000 0.00000 -0.00019 -0.00019 2.12207 A10 2.06080 -0.00001 0.00000 0.00006 0.00006 2.06086 A11 2.11263 0.00001 0.00000 -0.00018 -0.00018 2.11245 A12 2.10310 0.00000 0.00000 0.00007 0.00007 2.10317 A13 2.12382 0.00000 0.00000 -0.00005 -0.00005 2.12377 A14 2.04136 0.00000 0.00000 0.00005 0.00005 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09829 0.00001 0.00000 -0.00002 -0.00002 2.09827 A17 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.11786 0.00000 0.00000 0.00029 0.00029 2.11815 A20 1.98720 0.00001 0.00000 -0.00022 -0.00022 1.98698 A21 2.27734 0.00000 0.00000 -0.00020 -0.00020 2.27714 A22 1.67782 0.00000 0.00000 0.00005 0.00005 1.67787 A23 1.83793 0.00000 0.00000 0.00001 0.00001 1.83794 A24 1.70415 0.00000 0.00000 0.00007 0.00007 1.70423 A25 2.13297 0.00000 0.00000 -0.00005 -0.00005 2.13292 A26 2.16421 0.00002 0.00000 -0.00004 -0.00004 2.16417 A27 1.75084 -0.00004 0.00000 -0.00252 -0.00252 1.74832 A28 1.97855 -0.00001 0.00000 0.00004 0.00004 1.97859 A29 1.66537 -0.00002 0.00000 -0.00019 -0.00019 1.66519 A30 2.14317 0.00000 0.00000 -0.00001 -0.00001 2.14317 A31 2.11797 0.00000 0.00000 -0.00010 -0.00010 2.11787 A32 1.55051 -0.00001 0.00000 -0.00024 -0.00024 1.55028 A33 1.81779 0.00002 0.00000 0.00097 0.00097 1.81876 A34 1.96309 0.00000 0.00000 -0.00008 -0.00008 1.96301 D1 0.01475 0.00000 0.00000 -0.00002 -0.00002 0.01473 D2 -3.12840 0.00000 0.00000 0.00003 0.00003 -3.12837 D3 -3.13222 0.00000 0.00000 -0.00005 -0.00005 -3.13227 D4 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D5 -0.00114 0.00000 0.00000 -0.00037 -0.00037 -0.00150 D6 3.13306 0.00000 0.00000 -0.00036 -0.00036 3.13271 D7 -3.13755 0.00000 0.00000 -0.00034 -0.00034 -3.13789 D8 -0.00335 0.00000 0.00000 -0.00033 -0.00033 -0.00368 D9 -0.00404 0.00000 0.00000 0.00088 0.00088 -0.00316 D10 -3.02310 0.00000 0.00000 0.00153 0.00153 -3.02157 D11 3.13905 0.00000 0.00000 0.00083 0.00083 3.13988 D12 0.11999 0.00000 0.00000 0.00149 0.00149 0.12148 D13 -0.01894 0.00000 0.00000 -0.00134 -0.00134 -0.02029 D14 -3.03747 0.00000 0.00000 -0.00089 -0.00089 -3.03836 D15 2.99862 0.00000 0.00000 -0.00199 -0.00199 2.99664 D16 -0.01991 0.00000 0.00000 -0.00153 -0.00153 -0.02144 D17 1.87627 0.00001 0.00000 0.00099 0.00099 1.87726 D18 -2.79923 -0.00001 0.00000 0.00059 0.00059 -2.79864 D19 -0.04716 0.00000 0.00000 -0.00003 -0.00003 -0.04719 D20 -1.13778 0.00001 0.00000 0.00166 0.00166 -1.13612 D21 0.46991 -0.00001 0.00000 0.00125 0.00125 0.47116 D22 -3.06121 0.00000 0.00000 0.00064 0.00064 -3.06057 D23 0.03303 0.00000 0.00000 0.00102 0.00102 0.03405 D24 -3.11911 0.00000 0.00000 0.00086 0.00086 -3.11825 D25 3.05226 0.00000 0.00000 0.00055 0.00055 3.05281 D26 -0.09988 0.00000 0.00000 0.00039 0.00039 -0.09949 D27 1.03386 0.00002 0.00000 0.00165 0.00165 1.03551 D28 2.90731 -0.00003 0.00000 -0.00141 -0.00141 2.90590 D29 -0.37392 0.00004 0.00000 -0.00192 -0.00192 -0.37584 D30 -1.98170 0.00002 0.00000 0.00212 0.00212 -1.97958 D31 -0.10825 -0.00003 0.00000 -0.00094 -0.00094 -0.10919 D32 2.89370 0.00004 0.00000 -0.00145 -0.00145 2.89225 D33 -0.02321 0.00000 0.00000 -0.00016 -0.00016 -0.02337 D34 3.12608 0.00000 0.00000 -0.00017 -0.00017 3.12591 D35 3.12940 0.00000 0.00000 0.00001 0.00001 3.12941 D36 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D37 1.78121 0.00001 0.00000 0.00034 0.00034 1.78155 D38 -0.24601 0.00000 0.00000 0.00039 0.00039 -0.24562 D39 2.34404 0.00000 0.00000 0.00046 0.00046 2.34450 D40 0.31682 0.00000 0.00000 0.00051 0.00051 0.31732 D41 -0.69641 0.00000 0.00000 -0.00085 -0.00085 -0.69727 D42 -2.87500 0.00001 0.00000 -0.00009 -0.00010 -2.87510 D43 1.11084 0.00000 0.00000 -0.00044 -0.00044 1.11040 D44 -1.03307 0.00000 0.00000 -0.00041 -0.00041 -1.03347 D45 -3.00367 0.00000 0.00000 -0.00034 -0.00034 -3.00401 D46 -1.24429 0.00000 0.00000 -0.00024 -0.00024 -1.24454 D47 2.89498 0.00000 0.00000 -0.00021 -0.00021 2.89478 D48 0.92438 0.00000 0.00000 -0.00015 -0.00014 0.92424 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004480 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy= 9.133618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690364 1.143319 -0.012743 2 6 0 -2.787367 0.951913 -0.783023 3 6 0 -3.701004 2.046713 -1.099227 4 6 0 -3.392879 3.364303 -0.550048 5 6 0 -2.211470 3.496458 0.296953 6 6 0 -1.392550 2.447304 0.543567 7 1 0 -1.004671 0.327154 0.215389 8 1 0 -3.026455 -0.027680 -1.195896 9 1 0 -2.011051 4.483160 0.715479 10 1 0 -0.503417 2.545459 1.162565 11 8 0 -5.914914 3.545416 0.267421 12 16 0 -6.248045 2.144089 0.085517 13 8 0 -6.021992 1.021281 0.934825 14 6 0 -4.260628 4.411730 -0.700138 15 1 0 -4.163862 5.327882 -0.130233 16 1 0 -5.021259 4.463333 -1.471502 17 6 0 -4.878974 1.801088 -1.763089 18 1 0 -5.429908 2.573734 -2.286493 19 1 0 -5.136660 0.806170 -2.103655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460584 0.000000 4 C 2.849565 2.498109 1.460336 0.000000 5 C 2.429965 2.823600 2.503956 1.459659 0.000000 6 C 1.448638 2.437529 2.861505 2.457275 1.353578 7 H 1.090113 2.136622 3.457646 3.938744 3.392272 8 H 2.134532 1.089601 2.183454 3.472310 3.913100 9 H 3.433319 3.913806 3.476402 2.182395 1.090372 10 H 2.180869 3.397223 3.948293 3.457244 2.138020 11 O 4.867790 4.196575 3.002538 2.657389 3.703885 12 S 4.667296 3.761907 2.810786 3.169359 4.262341 13 O 4.435739 3.663143 3.252056 3.821889 4.588405 14 C 4.214413 3.761343 2.462876 1.368437 2.455802 15 H 4.862362 4.633571 3.452428 2.150885 2.710800 16 H 4.923954 4.218334 2.778796 2.169923 3.457917 17 C 3.696431 2.460986 1.374284 2.474588 3.772749 18 H 4.604369 3.445831 2.162512 2.791008 4.228943 19 H 4.045063 2.698979 2.146842 3.463886 4.642985 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134668 4.305261 5.003207 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661962 5.871151 4.821982 4.039835 5.575437 12 S 4.886470 5.550775 4.091118 4.880597 5.858488 13 O 4.859872 5.115947 3.822766 5.302864 5.729717 14 C 3.692106 5.303133 4.634363 2.658886 4.590127 15 H 4.053630 5.925136 5.577758 2.462394 4.776198 16 H 4.614370 6.007209 4.921829 3.720838 5.570228 17 C 4.230061 4.593157 2.664194 4.643468 5.315923 18 H 4.932088 5.557811 3.705853 4.934200 6.013910 19 H 4.870264 4.762432 2.443829 5.589025 5.929608 11 12 13 14 15 11 O 0.000000 12 S 1.451820 0.000000 13 O 2.613074 1.425876 0.000000 14 C 2.103172 3.115971 4.155798 0.000000 15 H 2.530118 3.811418 4.809762 1.083278 0.000000 16 H 2.159871 3.050935 4.317360 1.084539 1.811513 17 C 2.870335 2.325801 3.032051 2.885770 3.951693 18 H 2.775225 2.545659 3.624579 2.694804 3.719901 19 H 3.705557 2.796012 3.172137 3.967033 5.028579 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.098044 1.083726 0.000000 19 H 3.713189 1.082704 1.801030 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 -2.515480 -1.171145 -0.231107 2 6 0 -1.427652 -1.401966 0.541379 3 6 0 -0.489600 -0.335080 0.880669 4 6 0 -0.762818 0.998614 0.352283 5 6 0 -1.936036 1.173542 -0.498342 6 6 0 -2.778680 0.148820 -0.766802 7 1 0 -3.219415 -1.966517 -0.476474 8 1 0 -1.214545 -2.393852 0.938843 9 1 0 -2.110285 2.171690 -0.901143 10 1 0 -3.661781 0.278856 -1.388552 11 8 0 1.767293 1.132259 -0.449212 12 16 0 2.065500 -0.279581 -0.289333 13 8 0 1.817065 -1.382180 -1.158631 14 6 0 0.129126 2.022046 0.524451 15 1 0 0.057626 2.949704 -0.030371 16 1 0 0.886545 2.042259 1.300424 17 6 0 0.678444 -0.620273 1.546248 18 1 0 1.244993 0.129910 2.085423 19 1 0 0.910170 -1.626715 1.871252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575221 0.8107681 0.6888632 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 341.0623671360 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000409 -0.000023 0.000361 Ang= -0.06 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) = -0.540824956414E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 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 -0.000001496 -0.000001477 -0.000000290 2 6 0.000001159 -0.000000551 0.000000716 3 6 -0.000002638 -0.000000989 -0.000004890 4 6 -0.000000547 0.000003692 -0.000001248 5 6 0.000000803 -0.000000808 0.000001951 6 6 0.000000125 0.000001924 0.000000252 7 1 0.000000173 0.000000032 -0.000000265 8 1 0.000000497 0.000000139 -0.000000734 9 1 -0.000000109 -0.000000052 0.000000257 10 1 -0.000000099 -0.000000013 0.000000075 11 8 0.000000217 0.000000831 0.000000800 12 16 -0.000005441 0.000002851 0.000005423 13 8 -0.000000154 0.000000101 0.000000401 14 6 0.000002798 -0.000002603 -0.000002766 15 1 -0.000001244 -0.000000218 0.000000863 16 1 -0.000000566 -0.000000867 0.000002045 17 6 0.000005512 -0.000000895 0.000000080 18 1 -0.000000257 -0.000000177 -0.000000857 19 1 0.000001267 -0.000000921 -0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008499 RMS 0.000001142 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02116 0.00277 0.00650 0.00822 0.01054 Eigenvalues --- 0.01239 0.01307 0.01598 0.01867 0.01983 Eigenvalues --- 0.02057 0.02263 0.02309 0.02729 0.02937 Eigenvalues --- 0.03043 0.03161 0.03963 0.04510 0.04948 Eigenvalues --- 0.05486 0.05906 0.06509 0.08442 0.10348 Eigenvalues --- 0.10794 0.10937 0.11101 0.11160 0.13740 Eigenvalues --- 0.14761 0.14949 0.16445 0.23873 0.25993 Eigenvalues --- 0.26142 0.26232 0.27191 0.27328 0.27755 Eigenvalues --- 0.28016 0.32030 0.37028 0.39283 0.42015 Eigenvalues --- 0.44682 0.51188 0.61379 0.64256 0.64802 Eigenvalues --- 0.71134 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D32 D21 1 -0.66781 -0.45849 -0.27193 -0.23058 0.22015 D18 R15 A32 D15 R13 1 0.16677 -0.15122 0.10106 -0.09046 0.09011 RFO step: Lambda0=6.984816059D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011186 RMS(Int)= 0.00000000 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00000 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R14 3.97442 0.00000 0.00000 -0.00028 -0.00028 3.97414 R15 4.08156 0.00000 0.00000 -0.00006 -0.00006 4.08151 R16 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R17 4.39513 0.00001 0.00000 0.00024 0.00024 4.39536 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R20 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R21 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11815 0.00000 0.00000 0.00002 0.00002 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A22 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A23 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A24 1.70423 0.00000 0.00000 0.00006 0.00006 1.70428 A25 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A26 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A27 1.74832 0.00000 0.00000 -0.00013 -0.00013 1.74820 A28 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A29 1.66519 0.00000 0.00000 0.00000 0.00000 1.66519 A30 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A31 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A32 1.55028 0.00000 0.00000 -0.00010 -0.00010 1.55018 A33 1.81876 0.00000 0.00000 0.00008 0.00008 1.81884 A34 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D5 -0.00150 0.00000 0.00000 -0.00004 -0.00004 -0.00154 D6 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D7 -3.13789 0.00000 0.00000 -0.00005 -0.00005 -3.13794 D8 -0.00368 0.00000 0.00000 -0.00005 -0.00005 -0.00373 D9 -0.00316 0.00000 0.00000 0.00009 0.00009 -0.00307 D10 -3.02157 0.00000 0.00000 0.00010 0.00010 -3.02147 D11 3.13988 0.00000 0.00000 0.00010 0.00010 3.13999 D12 0.12148 0.00000 0.00000 0.00012 0.00012 0.12159 D13 -0.02029 0.00000 0.00000 -0.00011 -0.00011 -0.02040 D14 -3.03836 0.00000 0.00000 -0.00007 -0.00007 -3.03843 D15 2.99664 0.00000 0.00000 -0.00013 -0.00013 2.99651 D16 -0.02144 0.00000 0.00000 -0.00008 -0.00008 -0.02152 D17 1.87726 0.00000 0.00000 0.00012 0.00012 1.87738 D18 -2.79864 0.00000 0.00000 0.00001 0.00001 -2.79863 D19 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D20 -1.13612 0.00000 0.00000 0.00013 0.00013 -1.13599 D21 0.47116 0.00000 0.00000 0.00002 0.00002 0.47118 D22 -3.06057 0.00000 0.00000 0.00005 0.00005 -3.06053 D23 0.03405 0.00000 0.00000 0.00007 0.00007 0.03412 D24 -3.11825 0.00000 0.00000 0.00007 0.00007 -3.11819 D25 3.05281 0.00000 0.00000 0.00002 0.00002 3.05283 D26 -0.09949 0.00000 0.00000 0.00002 0.00002 -0.09947 D27 1.03551 0.00000 0.00000 0.00010 0.00010 1.03560 D28 2.90590 0.00000 0.00000 -0.00002 -0.00002 2.90588 D29 -0.37584 0.00000 0.00000 -0.00006 -0.00006 -0.37590 D30 -1.97958 0.00000 0.00000 0.00014 0.00014 -1.97944 D31 -0.10919 0.00000 0.00000 0.00003 0.00003 -0.10917 D32 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D33 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D34 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D35 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D36 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D37 1.78155 0.00000 0.00000 -0.00001 -0.00001 1.78154 D38 -0.24562 0.00000 0.00000 0.00000 0.00000 -0.24562 D39 2.34450 0.00000 0.00000 0.00001 0.00001 2.34451 D40 0.31732 0.00000 0.00000 0.00002 0.00002 0.31735 D41 -0.69727 0.00000 0.00000 -0.00001 -0.00001 -0.69727 D42 -2.87510 0.00000 0.00000 0.00001 0.00001 -2.87509 D43 1.11040 0.00000 0.00000 -0.00003 -0.00003 1.11037 D44 -1.03347 0.00000 0.00000 -0.00004 -0.00004 -1.03351 D45 -3.00401 0.00000 0.00000 -0.00002 -0.00002 -3.00403 D46 -1.24454 0.00000 0.00000 -0.00004 -0.00004 -1.24457 D47 2.89478 0.00000 0.00000 -0.00005 -0.00005 2.89473 D48 0.92424 0.00000 0.00000 -0.00002 -0.00002 0.92421 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.868452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1032 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(12,17) 2.3258 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5859 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3608 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8454 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4706 -DE/DX = 0.0 ! ! A22 A(11,12,17) 96.1346 -DE/DX = 0.0 ! ! A23 A(13,12,17) 105.3062 -DE/DX = 0.0 ! ! A24 A(4,14,11) 97.645 -DE/DX = 0.0 ! ! A25 A(4,14,15) 122.2074 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.9976 -DE/DX = 0.0 ! ! A27 A(11,14,15) 100.1714 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3649 -DE/DX = 0.0 ! ! A29 A(3,17,12) 95.4082 -DE/DX = 0.0 ! ! A30 A(3,17,18) 122.7944 -DE/DX = 0.0 ! ! A31 A(3,17,19) 121.3449 -DE/DX = 0.0 ! ! A32 A(12,17,18) 88.8243 -DE/DX = 0.0 ! ! A33 A(12,17,19) 104.2075 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8442 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2425 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4475 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4909 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7878 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2108 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1811 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1231 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9021 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9601 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1622 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0852 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6947 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2283 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 107.559 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -160.3503 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -2.7037 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -65.0951 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 26.9955 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -175.3578 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.951 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -178.6628 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 174.9132 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -5.7006 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 59.3303 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 166.4958 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -21.5341 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -113.4218 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -6.2563 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 165.7138 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3388 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.1015 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.3019 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2578 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 102.0753 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -14.0733 -DE/DX = 0.0 ! ! D39 D(16,11,12,13) 134.3299 -DE/DX = 0.0 ! ! D40 D(16,11,12,17) 18.1813 -DE/DX = 0.0 ! ! D41 D(12,11,14,4) -39.9503 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -164.7309 -DE/DX = 0.0 ! ! D43 D(11,12,17,3) 63.6214 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) -59.2135 -DE/DX = 0.0 ! ! D45 D(11,12,17,19) -172.1172 -DE/DX = 0.0 ! ! D46 D(13,12,17,3) -71.3066 -DE/DX = 0.0 ! ! D47 D(13,12,17,18) 165.8585 -DE/DX = 0.0 ! ! D48 D(13,12,17,19) 52.9548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690364 1.143319 -0.012743 2 6 0 -2.787367 0.951913 -0.783023 3 6 0 -3.701004 2.046713 -1.099227 4 6 0 -3.392879 3.364303 -0.550048 5 6 0 -2.211470 3.496458 0.296953 6 6 0 -1.392550 2.447304 0.543567 7 1 0 -1.004671 0.327154 0.215389 8 1 0 -3.026455 -0.027680 -1.195896 9 1 0 -2.011051 4.483160 0.715479 10 1 0 -0.503417 2.545459 1.162565 11 8 0 -5.914914 3.545416 0.267421 12 16 0 -6.248045 2.144089 0.085517 13 8 0 -6.021992 1.021281 0.934825 14 6 0 -4.260628 4.411730 -0.700138 15 1 0 -4.163862 5.327882 -0.130233 16 1 0 -5.021259 4.463333 -1.471502 17 6 0 -4.878974 1.801088 -1.763089 18 1 0 -5.429908 2.573734 -2.286493 19 1 0 -5.136660 0.806170 -2.103655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460584 0.000000 4 C 2.849565 2.498109 1.460336 0.000000 5 C 2.429965 2.823600 2.503956 1.459659 0.000000 6 C 1.448638 2.437529 2.861505 2.457275 1.353578 7 H 1.090113 2.136622 3.457646 3.938744 3.392272 8 H 2.134532 1.089601 2.183454 3.472310 3.913100 9 H 3.433319 3.913806 3.476402 2.182395 1.090372 10 H 2.180869 3.397223 3.948293 3.457244 2.138020 11 O 4.867790 4.196575 3.002538 2.657389 3.703885 12 S 4.667296 3.761907 2.810786 3.169359 4.262341 13 O 4.435739 3.663143 3.252056 3.821889 4.588405 14 C 4.214413 3.761343 2.462876 1.368437 2.455802 15 H 4.862362 4.633571 3.452428 2.150885 2.710800 16 H 4.923954 4.218334 2.778796 2.169923 3.457917 17 C 3.696431 2.460986 1.374284 2.474588 3.772749 18 H 4.604369 3.445831 2.162512 2.791008 4.228943 19 H 4.045063 2.698979 2.146842 3.463886 4.642985 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134668 4.305261 5.003207 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661962 5.871151 4.821982 4.039835 5.575437 12 S 4.886470 5.550775 4.091118 4.880597 5.858488 13 O 4.859872 5.115947 3.822766 5.302864 5.729717 14 C 3.692106 5.303133 4.634363 2.658886 4.590127 15 H 4.053630 5.925136 5.577758 2.462394 4.776198 16 H 4.614370 6.007209 4.921829 3.720838 5.570228 17 C 4.230061 4.593157 2.664194 4.643468 5.315923 18 H 4.932088 5.557811 3.705853 4.934200 6.013910 19 H 4.870264 4.762432 2.443829 5.589025 5.929608 11 12 13 14 15 11 O 0.000000 12 S 1.451820 0.000000 13 O 2.613074 1.425876 0.000000 14 C 2.103172 3.115971 4.155798 0.000000 15 H 2.530118 3.811418 4.809762 1.083278 0.000000 16 H 2.159871 3.050935 4.317360 1.084539 1.811513 17 C 2.870335 2.325801 3.032051 2.885770 3.951693 18 H 2.775225 2.545659 3.624579 2.694804 3.719901 19 H 3.705557 2.796012 3.172137 3.967033 5.028579 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.098044 1.083726 0.000000 19 H 3.713189 1.082704 1.801030 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 -2.515480 -1.171145 -0.231107 2 6 0 -1.427652 -1.401966 0.541379 3 6 0 -0.489600 -0.335080 0.880669 4 6 0 -0.762818 0.998614 0.352283 5 6 0 -1.936036 1.173542 -0.498342 6 6 0 -2.778680 0.148820 -0.766802 7 1 0 -3.219415 -1.966517 -0.476474 8 1 0 -1.214545 -2.393852 0.938843 9 1 0 -2.110285 2.171690 -0.901143 10 1 0 -3.661781 0.278856 -1.388552 11 8 0 1.767293 1.132259 -0.449212 12 16 0 2.065500 -0.279581 -0.289333 13 8 0 1.817065 -1.382180 -1.158631 14 6 0 0.129126 2.022046 0.524451 15 1 0 0.057626 2.949704 -0.030371 16 1 0 0.886545 2.042259 1.300424 17 6 0 0.678444 -0.620273 1.546248 18 1 0 1.244993 0.129910 2.085423 19 1 0 0.910170 -1.626715 1.871252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575221 0.8107681 0.6888632 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141847 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645467 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808453 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621917 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101558 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826669 19 H 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826407 Mulliken charges: 1 1 C -0.058303 2 C -0.243007 3 C 0.191538 4 C -0.141847 5 C -0.079303 6 C -0.209037 7 H 0.142550 8 H 0.161787 9 H 0.143521 10 H 0.153603 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C -0.101558 15 H 0.147419 16 H 0.151147 17 C -0.529599 18 H 0.173331 19 H 0.173593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081220 3 C 0.191538 4 C -0.141847 5 C 0.064219 6 C -0.055434 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C 0.197008 17 C -0.182674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4343 Y= 1.3976 Z= 2.4959 Tot= 2.8933 N-N= 3.410623671360D+02 E-N=-6.107048999319D+02 KE=-3.438850299224D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|LB3714|16-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.6903642979,1.143319148,-0.0 127431995|C,-2.787366748,0.9519129757,-0.7830227474|C,-3.7010044497,2. 0467132003,-1.0992274474|C,-3.3928793054,3.3643026014,-0.5500481138|C, -2.2114699552,3.4964584794,0.2969530057|C,-1.3925497415,2.447303789,0. 5435672415|H,-1.0046705787,0.3271536947,0.2153886949|H,-3.0264547564,- 0.0276803024,-1.1958960993|H,-2.0110507583,4.4831595362,0.7154788474|H ,-0.5034172889,2.545459,1.1625647804|O,-5.9149138814,3.5454161932,0.26 74207462|S,-6.2480453116,2.1440893451,0.0855174478|O,-6.0219920647,1.0 212808608,0.934825482|C,-4.260628393,4.4117300729,-0.7001382296|H,-4.1 638623982,5.3278822389,-0.1302331651|H,-5.0212588273,4.4633325585,-1.4 715022512|C,-4.878974369,1.8010880196,-1.7630891783|H,-5.4299082329,2. 5737342972,-2.2864934977|H,-5.1366598619,0.8061700615,-2.1036553169||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.969e-009|RMSF=1 .874e-006|Dipole=0.1791551,0.5620847,-0.9735188|PG=C01 [X(C8H8O2S1)]|| @ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:36:51 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6903642979,1.143319148,-0.0127431995 C,0,-2.787366748,0.9519129757,-0.7830227474 C,0,-3.7010044497,2.0467132003,-1.0992274474 C,0,-3.3928793054,3.3643026014,-0.5500481138 C,0,-2.2114699552,3.4964584794,0.2969530057 C,0,-1.3925497415,2.447303789,0.5435672415 H,0,-1.0046705787,0.3271536947,0.2153886949 H,0,-3.0264547564,-0.0276803024,-1.1958960993 H,0,-2.0110507583,4.4831595362,0.7154788474 H,0,-0.5034172889,2.545459,1.1625647804 O,0,-5.9149138814,3.5454161932,0.2674207462 S,0,-6.2480453116,2.1440893451,0.0855174478 O,0,-6.0219920647,1.0212808608,0.934825482 C,0,-4.260628393,4.4117300729,-0.7001382296 H,0,-4.1638623982,5.3278822389,-0.1302331651 H,0,-5.0212588273,4.4633325585,-1.4715022512 C,0,-4.878974369,1.8010880196,-1.7630891783 H,0,-5.4299082329,2.5737342972,-2.2864934977 H,0,-5.1366598619,0.8061700615,-2.1036553169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1032 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1599 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(12,17) 2.3258 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5741 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5859 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0347 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8899 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3608 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.8454 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4706 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 96.1346 calculate D2E/DX2 analytically ! ! A23 A(13,12,17) 105.3062 calculate D2E/DX2 analytically ! ! A24 A(4,14,11) 97.645 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 122.2074 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.9976 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 100.1714 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.3649 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 95.4082 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 122.7944 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 121.3449 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 88.8243 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 104.2075 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8442 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2425 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4475 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0861 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4909 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7878 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2108 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1231 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9021 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9601 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1622 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0852 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6947 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2283 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 107.559 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -160.3503 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -2.7037 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -65.0951 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 26.9955 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -175.3578 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.951 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -178.6628 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 174.9132 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -5.7006 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 59.3303 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 166.4958 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -21.5341 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -113.4218 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -6.2563 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 165.7138 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.3388 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.1015 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.3019 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2578 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 102.0753 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -14.0733 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,13) 134.3299 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,17) 18.1813 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,4) -39.9503 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -164.7309 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,3) 63.6214 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,18) -59.2135 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,19) -172.1172 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,3) -71.3066 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,18) 165.8585 calculate D2E/DX2 analytically ! ! D48 D(13,12,17,19) 52.9548 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 -1.690364 1.143319 -0.012743 2 6 0 -2.787367 0.951913 -0.783023 3 6 0 -3.701004 2.046713 -1.099227 4 6 0 -3.392879 3.364303 -0.550048 5 6 0 -2.211470 3.496458 0.296953 6 6 0 -1.392550 2.447304 0.543567 7 1 0 -1.004671 0.327154 0.215389 8 1 0 -3.026455 -0.027680 -1.195896 9 1 0 -2.011051 4.483160 0.715479 10 1 0 -0.503417 2.545459 1.162565 11 8 0 -5.914914 3.545416 0.267421 12 16 0 -6.248045 2.144089 0.085517 13 8 0 -6.021992 1.021281 0.934825 14 6 0 -4.260628 4.411730 -0.700138 15 1 0 -4.163862 5.327882 -0.130233 16 1 0 -5.021259 4.463333 -1.471502 17 6 0 -4.878974 1.801088 -1.763089 18 1 0 -5.429908 2.573734 -2.286493 19 1 0 -5.136660 0.806170 -2.103655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460584 0.000000 4 C 2.849565 2.498109 1.460336 0.000000 5 C 2.429965 2.823600 2.503956 1.459659 0.000000 6 C 1.448638 2.437529 2.861505 2.457275 1.353578 7 H 1.090113 2.136622 3.457646 3.938744 3.392272 8 H 2.134532 1.089601 2.183454 3.472310 3.913100 9 H 3.433319 3.913806 3.476402 2.182395 1.090372 10 H 2.180869 3.397223 3.948293 3.457244 2.138020 11 O 4.867790 4.196575 3.002538 2.657389 3.703885 12 S 4.667296 3.761907 2.810786 3.169359 4.262341 13 O 4.435739 3.663143 3.252056 3.821889 4.588405 14 C 4.214413 3.761343 2.462876 1.368437 2.455802 15 H 4.862362 4.633571 3.452428 2.150885 2.710800 16 H 4.923954 4.218334 2.778796 2.169923 3.457917 17 C 3.696431 2.460986 1.374284 2.474588 3.772749 18 H 4.604369 3.445831 2.162512 2.791008 4.228943 19 H 4.045063 2.698979 2.146842 3.463886 4.642985 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134668 4.305261 5.003207 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661962 5.871151 4.821982 4.039835 5.575437 12 S 4.886470 5.550775 4.091118 4.880597 5.858488 13 O 4.859872 5.115947 3.822766 5.302864 5.729717 14 C 3.692106 5.303133 4.634363 2.658886 4.590127 15 H 4.053630 5.925136 5.577758 2.462394 4.776198 16 H 4.614370 6.007209 4.921829 3.720838 5.570228 17 C 4.230061 4.593157 2.664194 4.643468 5.315923 18 H 4.932088 5.557811 3.705853 4.934200 6.013910 19 H 4.870264 4.762432 2.443829 5.589025 5.929608 11 12 13 14 15 11 O 0.000000 12 S 1.451820 0.000000 13 O 2.613074 1.425876 0.000000 14 C 2.103172 3.115971 4.155798 0.000000 15 H 2.530118 3.811418 4.809762 1.083278 0.000000 16 H 2.159871 3.050935 4.317360 1.084539 1.811513 17 C 2.870335 2.325801 3.032051 2.885770 3.951693 18 H 2.775225 2.545659 3.624579 2.694804 3.719901 19 H 3.705557 2.796012 3.172137 3.967033 5.028579 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.098044 1.083726 0.000000 19 H 3.713189 1.082704 1.801030 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 -2.515480 -1.171145 -0.231107 2 6 0 -1.427652 -1.401966 0.541379 3 6 0 -0.489600 -0.335080 0.880669 4 6 0 -0.762818 0.998614 0.352283 5 6 0 -1.936036 1.173542 -0.498342 6 6 0 -2.778680 0.148820 -0.766802 7 1 0 -3.219415 -1.966517 -0.476474 8 1 0 -1.214545 -2.393852 0.938843 9 1 0 -2.110285 2.171690 -0.901143 10 1 0 -3.661781 0.278856 -1.388552 11 8 0 1.767293 1.132259 -0.449212 12 16 0 2.065500 -0.279581 -0.289333 13 8 0 1.817065 -1.382180 -1.158631 14 6 0 0.129126 2.022046 0.524451 15 1 0 0.057626 2.949704 -0.030371 16 1 0 0.886545 2.042259 1.300424 17 6 0 0.678444 -0.620273 1.546248 18 1 0 1.244993 0.129910 2.085423 19 1 0 0.910170 -1.626715 1.871252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575221 0.8107681 0.6888632 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 341.0623671360 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_ts_pm6.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) = -0.540824956397E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141847 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645467 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808453 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621917 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101558 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826669 19 H 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826407 Mulliken charges: 1 1 C -0.058303 2 C -0.243007 3 C 0.191538 4 C -0.141847 5 C -0.079303 6 C -0.209037 7 H 0.142550 8 H 0.161787 9 H 0.143521 10 H 0.153603 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C -0.101558 15 H 0.147419 16 H 0.151147 17 C -0.529599 18 H 0.173331 19 H 0.173593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081220 3 C 0.191538 4 C -0.141847 5 C 0.064219 6 C -0.055434 11 O -0.645467 12 S 1.191547 13 O -0.621917 14 C 0.197008 17 C -0.182674 APT charges: 1 1 C 0.092175 2 C -0.377278 3 C 0.421736 4 C -0.389179 5 C 0.002220 6 C -0.388792 7 H 0.172871 8 H 0.181019 9 H 0.161273 10 H 0.194630 11 O -0.518795 12 S 1.084046 13 O -0.584833 14 C 0.035240 15 H 0.187679 16 H 0.133659 17 C -0.820262 18 H 0.186404 19 H 0.226178 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265046 2 C -0.196259 3 C 0.421736 4 C -0.389179 5 C 0.163493 6 C -0.194162 11 O -0.518795 12 S 1.084046 13 O -0.584833 14 C 0.356578 17 C -0.407680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4343 Y= 1.3976 Z= 2.4959 Tot= 2.8933 N-N= 3.410623671360D+02 E-N=-6.107048999198D+02 KE=-3.438850299271D+01 Exact polarizability: 132.270 0.511 127.170 18.907 -2.748 59.987 Approx polarizability: 99.475 5.277 124.274 19.028 1.580 50.903 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 --- -333.4510 -1.4244 -0.8590 -0.1923 0.0288 0.8248 Low frequencies --- 1.8869 63.4730 84.1287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2313121 16.0805227 44.7193293 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 -- -333.4510 63.4730 84.1287 Red. masses -- 7.0633 7.4390 5.2921 Frc consts -- 0.4627 0.0177 0.0221 IR Inten -- 32.7148 1.6157 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1297 176.7865 224.0269 Red. masses -- 6.5560 8.9271 4.8686 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6423 1.3599 19.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.17 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6945 295.1959 304.7329 Red. masses -- 3.9086 14.1879 9.0951 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1953 60.1039 71.1728 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7832 420.3179 434.7244 Red. masses -- 2.7517 2.6373 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2695 2.7048 9.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0501 490.0958 558.0275 Red. masses -- 2.8208 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1110 0.6692 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8309 711.0920 747.8361 Red. masses -- 1.1917 2.2642 1.1284 Frc consts -- 0.3468 0.6746 0.3718 IR Inten -- 23.5889 0.2273 5.8875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6010 821.9242 854.0025 Red. masses -- 1.2637 5.8133 2.9232 Frc consts -- 0.4917 2.3139 1.2561 IR Inten -- 41.5246 3.1821 32.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0978 898.2721 948.7441 Red. masses -- 2.8606 1.9828 1.5131 Frc consts -- 1.3473 0.9426 0.8024 IR Inten -- 59.1199 44.3956 4.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9930 962.0457 985.2741 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9121 2.9404 2.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4796 1054.7704 1106.1998 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2395 6.1919 5.1997 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 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2162 1185.7570 1194.5114 Red. masses -- 1.3588 13.5021 1.0618 Frc consts -- 1.0907 11.1852 0.8926 IR Inten -- 6.2870 185.3203 2.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7799 1307.3414 1322.7646 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4723 20.4055 25.6473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2613 1382.5852 1446.7318 Red. masses -- 1.8925 1.9372 6.5342 Frc consts -- 2.0601 2.1818 8.0578 IR Inten -- 5.7090 10.9769 22.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2440 1650.1184 1661.8552 Red. masses -- 8.4144 9.6651 9.8385 Frc consts -- 12.3018 15.5056 16.0090 IR Inten -- 116.1751 76.1209 9.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5473 2708.0617 2717.0955 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1579 39.7832 50.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2738 2747.3619 2756.1437 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8562 53.2116 80.6060 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7793 2765.5181 2775.9013 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3237 203.1688 125.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 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 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.818792225.964792619.88339 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81077 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.04 165.65 254.36 322.32 (Kelvin) 349.18 424.72 438.44 501.82 604.74 625.47 644.64 705.14 802.88 1011.22 1023.10 1075.97 1169.15 1182.56 1228.72 1286.41 1292.41 1365.03 1379.78 1384.17 1417.59 1492.70 1517.58 1591.57 1679.36 1706.04 1718.63 1831.24 1880.97 1903.16 1955.67 1989.23 2081.52 2266.42 2374.15 2391.04 2497.06 3896.29 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721164D-44 -44.141966 -101.640633 Total V=0 0.373691D+17 16.572513 38.159620 Vib (Bot) 0.933890D-58 -58.029704 -133.618332 Vib (Bot) 1 0.325204D+01 0.512156 1.179283 Vib (Bot) 2 0.244636D+01 0.388520 0.894599 Vib (Bot) 3 0.177698D+01 0.249683 0.574917 Vib (Bot) 4 0.113737D+01 0.055902 0.128718 Vib (Bot) 5 0.881445D+00 -0.054805 -0.126193 Vib (Bot) 6 0.806936D+00 -0.093161 -0.214511 Vib (Bot) 7 0.645970D+00 -0.189787 -0.437002 Vib (Bot) 8 0.622405D+00 -0.205927 -0.474165 Vib (Bot) 9 0.529398D+00 -0.276218 -0.636015 Vib (Bot) 10 0.417652D+00 -0.379185 -0.873106 Vib (Bot) 11 0.399321D+00 -0.398677 -0.917989 Vib (Bot) 12 0.383346D+00 -0.416409 -0.958816 Vib (Bot) 13 0.338285D+00 -0.470717 -1.083866 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276343 Vib (V=0) 0.483921D+03 2.684774 6.181921 Vib (V=0) 1 0.379025D+01 0.578668 1.332433 Vib (V=0) 2 0.299693D+01 0.476676 1.097588 Vib (V=0) 3 0.234599D+01 0.370326 0.852706 Vib (V=0) 4 0.174242D+01 0.241153 0.555276 Vib (V=0) 5 0.151338D+01 0.179949 0.414347 Vib (V=0) 6 0.144929D+01 0.161154 0.371072 Vib (V=0) 7 0.131687D+01 0.119543 0.275258 Vib (V=0) 8 0.129837D+01 0.113397 0.261106 Vib (V=0) 9 0.122819D+01 0.089266 0.205542 Vib (V=0) 10 0.115149D+01 0.061259 0.141053 Vib (V=0) 11 0.113989D+01 0.056862 0.130931 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902037D+06 5.955224 13.712411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001497 -0.000001478 -0.000000291 2 6 0.000001160 -0.000000552 0.000000718 3 6 -0.000002639 -0.000000988 -0.000004890 4 6 -0.000000549 0.000003692 -0.000001249 5 6 0.000000805 -0.000000809 0.000001952 6 6 0.000000125 0.000001926 0.000000252 7 1 0.000000174 0.000000033 -0.000000265 8 1 0.000000496 0.000000139 -0.000000734 9 1 -0.000000109 -0.000000052 0.000000256 10 1 -0.000000099 -0.000000013 0.000000074 11 8 0.000000219 0.000000832 0.000000798 12 16 -0.000005441 0.000002850 0.000005425 13 8 -0.000000155 0.000000102 0.000000402 14 6 0.000002799 -0.000002603 -0.000002766 15 1 -0.000001245 -0.000000218 0.000000863 16 1 -0.000000566 -0.000000867 0.000002045 17 6 0.000005513 -0.000000895 0.000000080 18 1 -0.000000256 -0.000000177 -0.000000858 19 1 0.000001266 -0.000000921 -0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008500 RMS 0.000001142 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 --- -0.02331 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02008 Eigenvalues --- 0.02048 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04085 0.04553 0.05108 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32125 0.36526 0.39520 0.41758 Eigenvalues --- 0.44320 0.51167 0.60582 0.63249 0.64199 Eigenvalues --- 0.70896 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D32 D21 1 -0.68408 -0.46303 -0.27731 -0.24325 0.19429 R15 D18 A32 R13 R9 1 -0.15237 0.14780 0.10205 0.09710 0.07751 Angle between quadratic step and forces= 58.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012163 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00000 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R14 3.97442 0.00000 0.00000 -0.00029 -0.00029 3.97413 R15 4.08156 0.00000 0.00000 -0.00004 -0.00004 4.08153 R16 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R17 4.39513 0.00001 0.00000 0.00023 0.00023 4.39536 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R20 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R21 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11815 0.00000 0.00000 0.00003 0.00003 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A22 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A23 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A24 1.70423 0.00000 0.00000 0.00005 0.00005 1.70428 A25 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A26 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A27 1.74832 0.00000 0.00000 -0.00013 -0.00013 1.74819 A28 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A29 1.66519 0.00000 0.00000 0.00000 0.00000 1.66519 A30 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A31 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A32 1.55028 0.00000 0.00000 -0.00010 -0.00010 1.55018 A33 1.81876 0.00000 0.00000 0.00008 0.00008 1.81885 A34 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00150 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D6 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D7 -3.13789 0.00000 0.00000 -0.00006 -0.00006 -3.13795 D8 -0.00368 0.00000 0.00000 -0.00005 -0.00005 -0.00373 D9 -0.00316 0.00000 0.00000 0.00010 0.00010 -0.00306 D10 -3.02157 0.00000 0.00000 0.00012 0.00012 -3.02145 D11 3.13988 0.00000 0.00000 0.00011 0.00011 3.14000 D12 0.12148 0.00000 0.00000 0.00013 0.00013 0.12161 D13 -0.02029 0.00000 0.00000 -0.00013 -0.00013 -0.02041 D14 -3.03836 0.00000 0.00000 -0.00008 -0.00008 -3.03844 D15 2.99664 0.00000 0.00000 -0.00015 -0.00015 2.99649 D16 -0.02144 0.00000 0.00000 -0.00010 -0.00010 -0.02154 D17 1.87726 0.00000 0.00000 0.00013 0.00013 1.87739 D18 -2.79864 0.00000 0.00000 0.00002 0.00002 -2.79862 D19 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D20 -1.13612 0.00000 0.00000 0.00015 0.00015 -1.13598 D21 0.47116 0.00000 0.00000 0.00003 0.00003 0.47120 D22 -3.06057 0.00000 0.00000 0.00005 0.00005 -3.06052 D23 0.03405 0.00000 0.00000 0.00008 0.00008 0.03413 D24 -3.11825 0.00000 0.00000 0.00008 0.00008 -3.11818 D25 3.05281 0.00000 0.00000 0.00003 0.00003 3.05284 D26 -0.09949 0.00000 0.00000 0.00003 0.00003 -0.09946 D27 1.03551 0.00000 0.00000 0.00011 0.00011 1.03562 D28 2.90590 0.00000 0.00000 -0.00002 -0.00002 2.90588 D29 -0.37584 0.00000 0.00000 -0.00006 -0.00006 -0.37590 D30 -1.97958 0.00000 0.00000 0.00015 0.00015 -1.97943 D31 -0.10919 0.00000 0.00000 0.00003 0.00003 -0.10917 D32 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D33 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D34 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D35 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D36 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 -0.24562 0.00000 0.00000 0.00001 0.00001 -0.24561 D39 2.34450 0.00000 0.00000 0.00002 0.00002 2.34451 D40 0.31732 0.00000 0.00000 0.00003 0.00003 0.31735 D41 -0.69727 0.00000 0.00000 -0.00001 -0.00001 -0.69728 D42 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87509 D43 1.11040 0.00000 0.00000 -0.00004 -0.00004 1.11036 D44 -1.03347 0.00000 0.00000 -0.00005 -0.00005 -1.03352 D45 -3.00401 0.00000 0.00000 -0.00003 -0.00003 -3.00404 D46 -1.24454 0.00000 0.00000 -0.00004 -0.00004 -1.24458 D47 2.89478 0.00000 0.00000 -0.00005 -0.00005 2.89472 D48 0.92424 0.00000 0.00000 -0.00003 -0.00003 0.92421 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.926300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1032 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(12,17) 2.3258 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5859 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3608 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8454 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4706 -DE/DX = 0.0 ! ! A22 A(11,12,17) 96.1346 -DE/DX = 0.0 ! ! A23 A(13,12,17) 105.3062 -DE/DX = 0.0 ! ! A24 A(4,14,11) 97.645 -DE/DX = 0.0 ! ! A25 A(4,14,15) 122.2074 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.9976 -DE/DX = 0.0 ! ! A27 A(11,14,15) 100.1714 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3649 -DE/DX = 0.0 ! ! A29 A(3,17,12) 95.4082 -DE/DX = 0.0 ! ! A30 A(3,17,18) 122.7944 -DE/DX = 0.0 ! ! A31 A(3,17,19) 121.3449 -DE/DX = 0.0 ! ! A32 A(12,17,18) 88.8243 -DE/DX = 0.0 ! ! A33 A(12,17,19) 104.2075 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8442 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2425 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4475 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4909 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7878 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2108 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1811 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1231 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9021 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9601 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1622 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0852 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6947 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2283 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 107.559 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -160.3503 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -2.7037 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -65.0951 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 26.9955 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -175.3578 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.951 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -178.6628 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 174.9132 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -5.7006 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 59.3303 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 166.4958 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -21.5341 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -113.4218 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -6.2563 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 165.7138 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3388 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.1015 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.3019 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2578 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 102.0753 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -14.0733 -DE/DX = 0.0 ! ! D39 D(16,11,12,13) 134.3299 -DE/DX = 0.0 ! ! D40 D(16,11,12,17) 18.1813 -DE/DX = 0.0 ! ! D41 D(12,11,14,4) -39.9503 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -164.7309 -DE/DX = 0.0 ! ! D43 D(11,12,17,3) 63.6214 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) -59.2135 -DE/DX = 0.0 ! ! D45 D(11,12,17,19) -172.1172 -DE/DX = 0.0 ! ! D46 D(13,12,17,3) -71.3066 -DE/DX = 0.0 ! ! D47 D(13,12,17,18) 165.8585 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:36:55 2017.