Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11852. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unf rozen_chele_tsberny_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 -0.6638 -0.72124 -0.62756 C -0.66636 0.72826 -0.62233 C -1.81358 1.4102 -0.05142 C -2.87614 0.71685 0.43449 C -2.87346 -0.72583 0.42921 C -1.80825 -1.41163 -0.06172 C 0.49738 -1.40193 -0.96091 C 0.49139 1.41597 -0.95143 H -1.79746 2.49977 -0.04467 H -3.74866 1.22571 0.84268 H -3.74407 -1.24093 0.83362 H -1.78804 -2.50115 -0.06282 H 0.62085 -2.4466 -0.70082 H 0.61168 2.45884 -0.68332 S 1.81852 -0.0013 0.34955 O 3.13626 0.00167 -0.19682 O 1.45616 -0.00912 1.72761 H 1.14453 -1.10831 -1.78202 H 1.14233 1.12922 -1.77166 Add virtual bond connecting atoms S15 and C7 Dist= 4.40D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4514 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4516 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3586 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4427 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3587 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.329 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3372 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4265 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2204 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5533 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.367 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2037 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5883 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3568 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2657 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.4183 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.3064 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5018 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.4666 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.0307 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4993 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 118.0326 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.4672 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2631 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.424 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.3034 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 120.728 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 92.5528 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 123.2355 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.3387 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.978 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 85.6875 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 120.7628 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 92.3642 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 123.3041 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.5121 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.999 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 85.4071 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 74.2985 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 108.0437 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.3661 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 108.0634 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.4072 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.2522 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0023 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.5818 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.5387 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0453 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.7395 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.3678 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.077 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -10.0303 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 162.0484 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 44.0724 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -42.4432 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -7.1498 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -125.1257 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 148.3587 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.7348 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.3752 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.1257 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9842 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -161.9972 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -43.9285 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 42.1282 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 7.2496 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 125.3182 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -148.625 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.7742 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.5715 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.3789 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.2754 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0025 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.6681 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.6634 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0022 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.779 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.3712 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.567 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.2827 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -49.2871 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.5972 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 59.8649 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -174.1273 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 81.5625 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -64.9753 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 73.8622 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -30.448 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -176.9858 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 49.291 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 153.5759 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -59.8098 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 174.1291 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.586 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 65.0283 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -73.9392 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 30.3457 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 176.96 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -0.663796 -0.721237 -0.627562 2 6 0 -0.666357 0.728257 -0.622329 3 6 0 -1.813575 1.410203 -0.051424 4 6 0 -2.876138 0.716849 0.434487 5 6 0 -2.873456 -0.725831 0.429211 6 6 0 -1.808249 -1.411627 -0.061724 7 6 0 0.497384 -1.401928 -0.960906 8 6 0 0.491386 1.415965 -0.951434 9 1 0 -1.797457 2.499765 -0.044665 10 1 0 -3.748660 1.225711 0.842684 11 1 0 -3.744068 -1.240933 0.833620 12 1 0 -1.788037 -2.501147 -0.062815 13 1 0 0.620854 -2.446601 -0.700822 14 1 0 0.611684 2.458837 -0.683320 15 16 0 1.818515 -0.001304 0.349547 16 8 0 3.136265 0.001671 -0.196819 17 8 0 1.456158 -0.009121 1.727609 18 1 0 1.144531 -1.108308 -1.782020 19 1 0 1.142333 1.129223 -1.771656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449506 0.000000 3 C 2.489370 1.451583 0.000000 4 C 2.844380 2.449515 1.358635 0.000000 5 C 2.449365 2.844538 2.432488 1.442692 0.000000 6 C 1.451407 2.489437 2.821854 2.432493 1.358676 7 C 1.386650 2.450840 3.751769 4.221017 3.708382 8 C 2.450912 1.386226 2.474449 3.708067 4.220857 9 H 3.464074 2.179753 1.089702 2.138207 3.433191 10 H 3.933016 3.448814 2.139631 1.089431 2.178407 11 H 3.448654 3.933167 3.396856 2.178421 1.089423 12 H 2.179664 3.464141 3.911450 3.433187 2.138217 13 H 2.152341 3.426776 4.606854 4.850288 4.055641 14 H 3.426781 2.152212 2.716764 4.055726 4.850365 15 S 2.763135 2.766115 3.917296 4.750024 4.748250 16 O 3.892120 3.894730 5.148400 6.087612 6.085879 17 O 3.247791 3.251308 3.983791 4.579081 4.576578 18 H 2.180056 2.827927 4.253028 4.940636 4.602179 19 H 2.827588 2.180157 3.431551 4.602741 4.940810 6 7 8 9 10 6 C 0.000000 7 C 2.474786 0.000000 8 C 3.751690 2.817915 0.000000 9 H 3.911444 4.618333 2.689917 0.000000 10 H 3.396866 5.309078 4.607933 2.493551 0.000000 11 H 2.139666 4.608271 5.308917 4.307377 2.466665 12 H 1.089708 2.690353 4.618352 5.000954 4.307371 13 H 2.716645 1.083619 3.872852 5.544845 5.912778 14 H 4.606837 3.872418 1.083485 2.492692 4.781411 15 S 3.913000 2.329039 2.337194 4.414295 5.722079 16 O 5.144306 3.085063 3.092743 5.532200 7.069726 17 O 3.978076 3.176047 3.184168 4.474536 5.421995 18 H 3.430792 1.085928 2.736499 4.969093 6.023291 19 H 4.252731 2.734959 1.085687 3.674677 5.546701 11 12 13 14 15 11 H 0.000000 12 H 2.493550 0.000000 13 H 4.781286 2.492546 0.000000 14 H 5.912866 5.544829 4.905478 0.000000 15 S 5.719557 4.407547 2.918415 2.928404 0.000000 16 O 7.067167 5.525469 3.546174 3.556383 1.426531 17 O 5.418388 4.465491 3.540666 3.551976 1.424928 18 H 5.545950 3.673639 1.798403 3.770357 2.494652 19 H 6.023456 4.968581 3.768971 1.798315 2.496961 16 17 18 19 16 O 0.000000 17 O 2.554662 0.000000 18 H 2.777034 3.690910 0.000000 19 H 2.779793 3.693125 2.237556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663796 -0.721237 -0.627562 2 6 0 -0.666357 0.728257 -0.622329 3 6 0 -1.813575 1.410203 -0.051424 4 6 0 -2.876138 0.716849 0.434487 5 6 0 -2.873456 -0.725831 0.429211 6 6 0 -1.808249 -1.411627 -0.061724 7 6 0 0.497384 -1.401928 -0.960906 8 6 0 0.491386 1.415965 -0.951434 9 1 0 -1.797457 2.499765 -0.044665 10 1 0 -3.748660 1.225711 0.842684 11 1 0 -3.744068 -1.240933 0.833620 12 1 0 -1.788037 -2.501147 -0.062815 13 1 0 0.620854 -2.446601 -0.700822 14 1 0 0.611684 2.458837 -0.683320 15 16 0 1.818515 -0.001304 0.349547 16 8 0 3.136265 0.001671 -0.196819 17 8 0 1.456158 -0.009121 1.727609 18 1 0 1.144531 -1.108308 -1.782020 19 1 0 1.142333 1.129223 -1.771656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0424488 0.6969092 0.6484179 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 337.7313307551 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) = 0.344600723469E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 1.0001 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=1.45D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.61D-03 Max=8.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.59D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.21D-04 Max=1.11D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.65D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.38D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.14D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.55D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.78D-09 Max=4.14D-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 -- -1.18122 -1.10988 -1.09155 -1.02999 -0.99489 Alpha occ. eigenvalues -- -0.90725 -0.86031 -0.78249 -0.73682 -0.73248 Alpha occ. eigenvalues -- -0.63986 -0.61817 -0.59871 -0.55785 -0.55336 Alpha occ. eigenvalues -- -0.54204 -0.53612 -0.53290 -0.52340 -0.51432 Alpha occ. eigenvalues -- -0.48144 -0.46658 -0.44465 -0.43822 -0.43423 Alpha occ. eigenvalues -- -0.41559 -0.39502 -0.33003 -0.32841 Alpha virt. eigenvalues -- -0.05753 -0.01558 0.01460 0.02828 0.05118 Alpha virt. eigenvalues -- 0.08310 0.10035 0.13339 0.13554 0.15240 Alpha virt. eigenvalues -- 0.16186 0.16895 0.17384 0.18330 0.19658 Alpha virt. eigenvalues -- 0.19757 0.20153 0.20483 0.20854 0.21444 Alpha virt. eigenvalues -- 0.21577 0.21621 0.22092 0.28495 0.28653 Alpha virt. eigenvalues -- 0.29473 0.29750 0.33194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.955991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170182 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170012 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.426744 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.426221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850101 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850094 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833958 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.577597 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.690310 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.661694 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825287 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.825507 Mulliken charges: 1 1 C 0.043472 2 C 0.044009 3 C -0.170182 4 C -0.127754 5 C -0.127830 6 C -0.170012 7 C -0.426744 8 C -0.426221 9 H 0.154858 10 H 0.149899 11 H 0.149906 12 H 0.154839 13 H 0.166114 14 H 0.166042 15 S 1.422403 16 O -0.690310 17 O -0.661694 18 H 0.174713 19 H 0.174493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043472 2 C 0.044009 3 C -0.015324 4 C 0.022145 5 C 0.022076 6 C -0.015173 7 C -0.085917 8 C -0.085687 15 S 1.422403 16 O -0.690310 17 O -0.661694 APT charges: 1 1 C 0.043472 2 C 0.044009 3 C -0.170182 4 C -0.127754 5 C -0.127830 6 C -0.170012 7 C -0.426744 8 C -0.426221 9 H 0.154858 10 H 0.149899 11 H 0.149906 12 H 0.154839 13 H 0.166114 14 H 0.166042 15 S 1.422403 16 O -0.690310 17 O -0.661694 18 H 0.174713 19 H 0.174493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043472 2 C 0.044009 3 C -0.015324 4 C 0.022145 5 C 0.022076 6 C -0.015173 7 C -0.085917 8 C -0.085687 15 S 1.422403 16 O -0.690310 17 O -0.661694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1026 Y= 0.0099 Z= -1.9461 Tot= 3.6625 N-N= 3.377313307551D+02 E-N=-6.035562548061D+02 KE=-3.434399997103D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.649 0.085 88.167 -22.325 -0.047 56.808 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 0.000050072 -0.000008505 -0.000012186 2 6 0.000046552 0.000007446 -0.000011126 3 6 -0.000065993 -0.000028087 0.000025717 4 6 0.000034054 0.000102398 -0.000016284 5 6 0.000034278 -0.000101517 -0.000016968 6 6 -0.000066490 0.000026755 0.000025869 7 6 0.005264147 0.005605905 0.005258112 8 6 0.005375438 -0.005760139 0.005297948 9 1 0.000011708 0.000018115 -0.000005995 10 1 -0.000012476 -0.000014802 0.000006199 11 1 -0.000012527 0.000014503 0.000006370 12 1 0.000012044 -0.000017778 -0.000006242 13 1 0.000011763 0.000010725 0.000002311 14 1 0.000012041 -0.000010551 0.000002605 15 16 -0.010734848 0.000156565 -0.010495284 16 8 0.000021207 0.000001448 -0.000061538 17 8 -0.000007678 -0.000002478 0.000038459 18 1 0.000013206 -0.000000440 -0.000018824 19 1 0.000013503 0.000000437 -0.000019142 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734848 RMS 0.002656967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008903233 RMS 0.001230073 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06807 0.00616 0.00684 0.00687 0.00787 Eigenvalues --- 0.00898 0.01129 0.01701 0.01919 0.02035 Eigenvalues --- 0.02184 0.02309 0.02415 0.02474 0.02881 Eigenvalues --- 0.03024 0.03500 0.03858 0.04237 0.04359 Eigenvalues --- 0.04836 0.05112 0.05148 0.05857 0.10246 Eigenvalues --- 0.10937 0.11045 0.11051 0.12796 0.12972 Eigenvalues --- 0.14861 0.15066 0.16019 0.25643 0.25689 Eigenvalues --- 0.26113 0.26224 0.26937 0.27363 0.27710 Eigenvalues --- 0.28013 0.32241 0.34190 0.39700 0.43761 Eigenvalues --- 0.49614 0.52008 0.54740 0.58082 0.62617 Eigenvalues --- 0.69862 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.58105 -0.58042 -0.21504 0.21437 -0.18535 D24 A31 R3 R5 R1 1 0.18473 0.12771 0.12743 0.12681 -0.10982 RFO step: Lambda0=1.710894538D-03 Lambda=-8.08211000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02421936 RMS(Int)= 0.00060238 Iteration 2 RMS(Cart)= 0.00053182 RMS(Int)= 0.00019792 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73917 -0.00101 0.00000 0.01694 0.01695 2.75611 R2 2.74276 0.00002 0.00000 0.01068 0.01065 2.75342 R3 2.62039 -0.00051 0.00000 -0.02192 -0.02189 2.59850 R4 2.74309 0.00002 0.00000 0.01033 0.01030 2.75339 R5 2.61959 -0.00050 0.00000 -0.02101 -0.02097 2.59861 R6 2.56745 -0.00001 0.00000 -0.00689 -0.00686 2.56059 R7 2.05924 0.00002 0.00000 0.00033 0.00033 2.05957 R8 2.72629 0.00011 0.00000 0.00970 0.00976 2.73605 R9 2.05873 0.00001 0.00000 0.00018 0.00018 2.05890 R10 2.56752 -0.00001 0.00000 -0.00697 -0.00694 2.56058 R11 2.05871 0.00001 0.00000 0.00020 0.00020 2.05891 R12 2.05925 0.00002 0.00000 0.00032 0.00032 2.05957 R13 2.04774 -0.00001 0.00000 0.00084 0.00084 2.04858 R14 4.40125 -0.00875 0.00000 0.05603 0.05598 4.45722 R15 2.05211 0.00002 0.00000 0.00013 0.00013 2.05224 R16 2.04749 -0.00001 0.00000 0.00115 0.00115 2.04864 R17 4.41666 -0.00890 0.00000 0.04031 0.04028 4.45694 R18 2.05165 0.00002 0.00000 0.00064 0.00064 2.05229 R19 2.69575 0.00004 0.00000 -0.00070 -0.00070 2.69506 R20 2.69272 0.00004 0.00000 -0.00088 -0.00088 2.69184 A1 2.06334 0.00017 0.00000 -0.00384 -0.00379 2.05955 A2 2.08660 -0.00072 0.00000 0.00306 0.00275 2.08934 A3 2.11825 0.00051 0.00000 0.00058 0.00085 2.11910 A4 2.06304 0.00017 0.00000 -0.00351 -0.00346 2.05958 A5 2.08721 -0.00071 0.00000 0.00244 0.00214 2.08935 A6 2.11808 0.00050 0.00000 0.00074 0.00100 2.11908 A7 2.11649 -0.00011 0.00000 0.00229 0.00222 2.11870 A8 2.04934 0.00004 0.00000 -0.00461 -0.00458 2.04476 A9 2.11720 0.00007 0.00000 0.00235 0.00238 2.11958 A10 2.10315 -0.00006 0.00000 0.00143 0.00144 2.10460 A11 2.11999 0.00005 0.00000 0.00276 0.00275 2.12275 A12 2.06002 0.00001 0.00000 -0.00418 -0.00419 2.05583 A13 2.10311 -0.00006 0.00000 0.00149 0.00150 2.10461 A14 2.06006 0.00001 0.00000 -0.00422 -0.00423 2.05583 A15 2.12000 0.00005 0.00000 0.00274 0.00274 2.12274 A16 2.11644 -0.00011 0.00000 0.00234 0.00227 2.11871 A17 2.04944 0.00004 0.00000 -0.00472 -0.00469 2.04475 A18 2.11714 0.00007 0.00000 0.00241 0.00244 2.11959 A19 2.10710 -0.00023 0.00000 0.00729 0.00720 2.11430 A20 1.61535 -0.00005 0.00000 -0.01703 -0.01695 1.59841 A21 2.15087 0.00023 0.00000 0.01566 0.01444 2.16531 A22 1.96068 0.00036 0.00000 0.01311 0.01312 1.97381 A23 1.95438 0.00003 0.00000 -0.00291 -0.00312 1.95126 A24 1.49553 -0.00030 0.00000 -0.04407 -0.04355 1.45198 A25 2.10771 -0.00024 0.00000 0.00652 0.00647 2.11418 A26 1.61206 -0.00002 0.00000 -0.01361 -0.01357 1.59849 A27 2.15206 0.00023 0.00000 0.01433 0.01338 2.16545 A28 1.96371 0.00033 0.00000 0.01063 0.01062 1.97432 A29 1.95475 0.00003 0.00000 -0.00345 -0.00364 1.95111 A30 1.49064 -0.00029 0.00000 -0.03930 -0.03885 1.45178 A31 1.29675 0.00168 0.00000 -0.01419 -0.01440 1.28235 A32 1.88572 -0.00058 0.00000 -0.01210 -0.01209 1.87363 A33 1.97861 -0.00015 0.00000 0.00268 0.00259 1.98120 A34 1.88606 -0.00059 0.00000 -0.01235 -0.01234 1.87373 A35 1.97933 -0.00015 0.00000 0.00226 0.00217 1.98150 A36 2.22097 0.00032 0.00000 0.01791 0.01793 2.23890 D1 -0.00004 0.00000 0.00000 -0.00018 -0.00019 -0.00023 D2 2.95976 -0.00017 0.00000 -0.00210 -0.00203 2.95773 D3 -2.95901 0.00016 0.00000 0.00097 0.00088 -2.95812 D4 0.00079 -0.00001 0.00000 -0.00095 -0.00096 -0.00017 D5 0.03036 0.00009 0.00000 -0.00355 -0.00354 0.02682 D6 -3.13056 0.00009 0.00000 -0.00214 -0.00215 -3.13270 D7 2.98586 -0.00021 0.00000 -0.00446 -0.00444 2.98142 D8 -0.17506 -0.00021 0.00000 -0.00306 -0.00304 -0.17810 D9 2.82828 -0.00031 0.00000 0.02641 0.02641 2.85469 D10 0.76921 -0.00063 0.00000 0.01962 0.01963 0.78884 D11 -0.74077 -0.00024 0.00000 0.08337 0.08362 -0.65716 D12 -0.12479 -0.00010 0.00000 0.02806 0.02801 -0.09678 D13 -2.18386 -0.00042 0.00000 0.02127 0.02123 -2.16262 D14 2.58935 -0.00003 0.00000 0.08502 0.08522 2.67456 D15 -0.03028 -0.00009 0.00000 0.00377 0.00378 -0.02650 D16 3.13069 -0.00009 0.00000 0.00227 0.00228 3.13296 D17 -2.98671 0.00022 0.00000 0.00555 0.00555 -2.98116 D18 0.17426 0.00022 0.00000 0.00405 0.00404 0.17830 D19 -2.82738 0.00030 0.00000 -0.02779 -0.02781 -2.85520 D20 -0.76670 0.00061 0.00000 -0.02193 -0.02200 -0.78870 D21 0.73528 0.00024 0.00000 -0.07794 -0.07816 0.65711 D22 0.12653 0.00009 0.00000 -0.03022 -0.03019 0.09634 D23 2.18722 0.00039 0.00000 -0.02436 -0.02438 2.16284 D24 -2.59400 0.00002 0.00000 -0.08036 -0.08054 -2.67454 D25 0.03097 0.00009 0.00000 -0.00362 -0.00363 0.02733 D26 -3.11666 0.00003 0.00000 -0.00289 -0.00290 -3.11956 D27 -3.13075 0.00009 0.00000 -0.00214 -0.00215 -3.13290 D28 0.00481 0.00003 0.00000 -0.00141 -0.00141 0.00340 D29 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D30 3.13580 -0.00006 0.00000 0.00065 0.00065 3.13645 D31 -3.13572 0.00006 0.00000 -0.00084 -0.00085 -3.13657 D32 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D33 -0.03105 -0.00009 0.00000 0.00369 0.00370 -0.02735 D34 3.13062 -0.00009 0.00000 0.00231 0.00232 3.13294 D35 3.11658 -0.00003 0.00000 0.00293 0.00293 3.11951 D36 -0.00493 -0.00003 0.00000 0.00155 0.00155 -0.00338 D37 -0.86022 -0.00047 0.00000 -0.01699 -0.01699 -0.87721 D38 -2.68078 -0.00041 0.00000 -0.00250 -0.00270 -2.68348 D39 1.04484 0.00000 0.00000 -0.02000 -0.02017 1.02467 D40 -3.03909 -0.00030 0.00000 -0.02065 -0.02049 -3.05959 D41 1.42353 -0.00024 0.00000 -0.00616 -0.00621 1.41733 D42 -1.13403 0.00016 0.00000 -0.02367 -0.02368 -1.15771 D43 1.28914 -0.00024 0.00000 -0.00042 0.00004 1.28918 D44 -0.53142 -0.00018 0.00000 0.01407 0.01433 -0.51709 D45 -3.08899 0.00023 0.00000 -0.00344 -0.00315 -3.09213 D46 0.86029 0.00046 0.00000 0.01690 0.01684 0.87713 D47 2.68040 0.00041 0.00000 0.00273 0.00287 2.68327 D48 -1.04388 0.00000 0.00000 0.01940 0.01951 -1.02437 D49 3.03913 0.00030 0.00000 0.02063 0.02047 3.05960 D50 -1.42394 0.00024 0.00000 0.00646 0.00650 -1.41745 D51 1.13496 -0.00016 0.00000 0.02314 0.02313 1.15809 D52 -1.29048 0.00024 0.00000 0.00145 0.00109 -1.28940 D53 0.52963 0.00018 0.00000 -0.01272 -0.01289 0.51674 D54 3.08853 -0.00023 0.00000 0.00396 0.00375 3.09229 Item Value Threshold Converged? Maximum Force 0.008903 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.095610 0.001800 NO RMS Displacement 0.024315 0.001200 NO Predicted change in Energy= 4.628441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661456 -0.726577 -0.644287 2 6 0 -0.663315 0.731882 -0.638249 3 6 0 -1.810501 1.412156 -0.051617 4 6 0 -2.862629 0.719311 0.447419 5 6 0 -2.860708 -0.728531 0.441603 6 6 0 -1.806797 -1.414565 -0.063039 7 6 0 0.484661 -1.405219 -0.985847 8 6 0 0.481173 1.416280 -0.973988 9 1 0 -1.793711 2.501893 -0.046975 10 1 0 -3.731289 1.224452 0.868521 11 1 0 -3.728007 -1.239337 0.858666 12 1 0 -1.787139 -2.504256 -0.067186 13 1 0 0.604436 -2.456830 -0.751417 14 1 0 0.597927 2.466365 -0.731193 15 16 0 1.801220 0.001594 0.374606 16 8 0 3.120030 0.005418 -0.168223 17 8 0 1.410815 -0.004937 1.744506 18 1 0 1.173516 -1.083940 -1.761511 19 1 0 1.171091 1.103287 -1.752127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458473 0.000000 3 C 2.499148 1.457034 0.000000 4 C 2.850890 2.452716 1.355007 0.000000 5 C 2.452726 2.850863 2.434900 1.447855 0.000000 6 C 1.457046 2.499131 2.826747 2.434908 1.355003 7 C 1.375065 2.450688 3.752087 4.215712 3.699596 8 C 2.450743 1.375127 2.470335 3.699618 4.215718 9 H 3.473010 2.181820 1.089876 2.136495 3.436980 10 H 3.939413 3.453324 2.138063 1.089525 2.180439 11 H 3.453335 3.939390 3.396448 2.180437 1.089528 12 H 2.181822 3.472993 3.916513 3.436987 2.136496 13 H 2.146563 3.433349 4.614184 4.852383 4.051856 14 H 3.433436 2.146579 2.715457 4.051762 4.852316 15 S 2.762816 2.762811 3.900754 4.719312 4.719231 16 O 3.880991 3.881027 5.128611 6.056473 6.056385 17 O 3.243671 3.243831 3.951088 4.524301 4.524053 18 H 2.177848 2.816535 4.249540 4.941816 4.610313 19 H 2.816726 2.178006 3.446306 4.610459 4.942004 6 7 8 9 10 6 C 0.000000 7 C 2.470313 0.000000 8 C 3.752109 2.821525 0.000000 9 H 3.916513 4.619305 2.685704 0.000000 10 H 3.396452 5.303592 4.601790 2.494835 0.000000 11 H 2.138058 4.601773 5.303595 4.307956 2.463811 12 H 1.089876 2.685684 4.619321 5.006194 4.307961 13 H 2.715553 1.084062 3.881457 5.553042 5.913928 14 H 4.614190 3.881602 1.084094 2.487840 4.779492 15 S 3.900619 2.358661 2.358509 4.399176 5.687529 16 O 5.128455 3.098963 3.098929 5.512888 7.035727 17 O 3.950608 3.205210 3.205356 4.445514 5.359103 18 H 3.446213 1.085999 2.711205 4.960067 6.025185 19 H 4.249755 2.711267 1.086025 3.695090 5.560198 11 12 13 14 15 11 H 0.000000 12 H 2.494833 0.000000 13 H 4.779615 2.487982 0.000000 14 H 5.913847 5.553064 4.923241 0.000000 15 S 5.687405 4.398953 2.957037 2.957329 0.000000 16 O 7.035590 5.512620 3.568052 3.568501 1.426162 17 O 5.358727 4.444742 3.590495 3.591268 1.424460 18 H 5.560072 3.695066 1.796933 3.741327 2.476972 19 H 6.025387 4.960294 3.741250 1.796887 2.476647 16 17 18 19 16 O 0.000000 17 O 2.565161 0.000000 18 H 2.741202 3.675964 0.000000 19 H 2.740882 3.675876 2.187249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656294 -0.729086 -0.645083 2 6 0 -0.656349 0.729387 -0.644743 3 6 0 -1.801758 1.413364 -0.058943 4 6 0 -2.853936 0.723775 0.444476 5 6 0 -2.853804 -0.724080 0.444316 6 6 0 -1.801548 -1.413382 -0.059324 7 6 0 0.488440 -1.410472 -0.985818 8 6 0 0.488440 1.411053 -0.984981 9 1 0 -1.783619 2.503090 -0.058587 10 1 0 -3.721299 1.231630 0.864987 11 1 0 -3.721062 -1.232180 0.864756 12 1 0 -1.783236 -2.503104 -0.059243 13 1 0 0.607296 -2.461308 -0.747471 14 1 0 0.606874 2.461933 -0.746478 15 16 0 1.808904 0.000016 0.367022 16 8 0 3.126847 0.000089 -0.177922 17 8 0 1.420686 -0.000683 1.737559 18 1 0 1.176445 -1.093078 -1.763830 19 1 0 1.176726 1.094170 -1.762990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120010 0.7016107 0.6547591 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 337.8186461960 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_chele_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002147 0.001270 0.000401 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397788467370E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0001 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 -0.001212175 0.000582531 0.000564573 2 6 -0.001157760 -0.000559024 0.000524945 3 6 0.000483554 0.000038912 -0.000422242 4 6 -0.000277937 -0.000539491 0.000123261 5 6 -0.000284510 0.000537445 0.000127992 6 6 0.000485671 -0.000034423 -0.000429971 7 6 0.001777939 0.000104550 0.000623856 8 6 0.001721118 -0.000109783 0.000609517 9 1 0.000000217 -0.000005495 0.000006297 10 1 0.000013843 -0.000001990 0.000013685 11 1 0.000014859 0.000002303 0.000014097 12 1 0.000000305 0.000005249 0.000007356 13 1 -0.000023542 -0.000035222 -0.000069448 14 1 -0.000014921 0.000016186 -0.000053676 15 16 -0.001208334 -0.000010089 -0.001061343 16 8 -0.000140391 0.000003617 0.000020852 17 8 0.000052565 0.000005681 -0.000160738 18 1 -0.000105845 -0.000123816 -0.000222633 19 1 -0.000124654 0.000122857 -0.000216381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777939 RMS 0.000519245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113921 RMS 0.000223454 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.05981 0.00615 0.00666 0.00684 0.00787 Eigenvalues --- 0.00895 0.01129 0.01665 0.01919 0.02035 Eigenvalues --- 0.02184 0.02279 0.02415 0.02433 0.02881 Eigenvalues --- 0.03024 0.03492 0.03857 0.04219 0.04359 Eigenvalues --- 0.04816 0.05110 0.05148 0.05745 0.10249 Eigenvalues --- 0.10937 0.11046 0.11051 0.12795 0.12969 Eigenvalues --- 0.14861 0.15066 0.16019 0.25643 0.25689 Eigenvalues --- 0.26114 0.26224 0.26950 0.27363 0.27710 Eigenvalues --- 0.28013 0.32240 0.34309 0.39699 0.43761 Eigenvalues --- 0.49614 0.52012 0.54737 0.58167 0.62617 Eigenvalues --- 0.69872 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.58700 -0.58183 0.21557 -0.21504 0.18052 D14 A31 R3 R5 R1 1 -0.18005 0.12525 0.12026 0.12020 -0.10727 RFO step: Lambda0=5.242668124D-05 Lambda=-1.31947416D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291155 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75611 -0.00026 0.00000 0.00221 0.00221 2.75833 R2 2.75342 -0.00034 0.00000 0.00038 0.00038 2.75379 R3 2.59850 0.00111 0.00000 -0.00112 -0.00112 2.59738 R4 2.75339 -0.00034 0.00000 0.00042 0.00042 2.75381 R5 2.59861 0.00106 0.00000 -0.00129 -0.00129 2.59732 R6 2.56059 0.00034 0.00000 -0.00011 -0.00011 2.56048 R7 2.05957 -0.00001 0.00000 0.00002 0.00002 2.05959 R8 2.73605 -0.00039 0.00000 0.00019 0.00019 2.73624 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R10 2.56058 0.00034 0.00000 -0.00010 -0.00010 2.56049 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05957 -0.00001 0.00000 0.00002 0.00002 2.05959 R13 2.04858 0.00002 0.00000 -0.00008 -0.00008 2.04850 R14 4.45722 -0.00095 0.00000 0.01384 0.01384 4.47106 R15 2.05224 0.00006 0.00000 -0.00018 -0.00018 2.05206 R16 2.04864 0.00000 0.00000 -0.00015 -0.00015 2.04849 R17 4.45694 -0.00094 0.00000 0.01512 0.01512 4.47205 R18 2.05229 0.00004 0.00000 -0.00025 -0.00025 2.05204 R19 2.69506 -0.00014 0.00000 -0.00066 -0.00066 2.69439 R20 2.69184 -0.00017 0.00000 -0.00076 -0.00076 2.69108 A1 2.05955 0.00007 0.00000 -0.00036 -0.00036 2.05919 A2 2.08934 -0.00010 0.00000 0.00146 0.00145 2.09080 A3 2.11910 0.00003 0.00000 -0.00049 -0.00049 2.11861 A4 2.05958 0.00006 0.00000 -0.00041 -0.00041 2.05917 A5 2.08935 -0.00009 0.00000 0.00149 0.00148 2.09083 A6 2.11908 0.00003 0.00000 -0.00047 -0.00047 2.11861 A7 2.11870 -0.00001 0.00000 0.00027 0.00027 2.11898 A8 2.04476 0.00001 0.00000 -0.00018 -0.00018 2.04458 A9 2.11958 0.00000 0.00000 -0.00009 -0.00009 2.11949 A10 2.10460 -0.00005 0.00000 0.00015 0.00015 2.10475 A11 2.12275 0.00002 0.00000 -0.00003 -0.00003 2.12271 A12 2.05583 0.00003 0.00000 -0.00012 -0.00012 2.05572 A13 2.10461 -0.00005 0.00000 0.00013 0.00013 2.10475 A14 2.05583 0.00003 0.00000 -0.00011 -0.00011 2.05572 A15 2.12274 0.00002 0.00000 -0.00003 -0.00003 2.12271 A16 2.11871 -0.00001 0.00000 0.00027 0.00026 2.11897 A17 2.04475 0.00001 0.00000 -0.00016 -0.00016 2.04459 A18 2.11959 0.00000 0.00000 -0.00010 -0.00010 2.11949 A19 2.11430 -0.00003 0.00000 0.00072 0.00072 2.11502 A20 1.59841 -0.00009 0.00000 -0.00304 -0.00304 1.59536 A21 2.16531 0.00001 0.00000 0.00134 0.00132 2.16663 A22 1.97381 0.00017 0.00000 0.00295 0.00295 1.97676 A23 1.95126 -0.00004 0.00000 -0.00032 -0.00032 1.95094 A24 1.45198 0.00009 0.00000 -0.00453 -0.00452 1.44746 A25 2.11418 -0.00003 0.00000 0.00085 0.00085 2.11504 A26 1.59849 -0.00008 0.00000 -0.00331 -0.00331 1.59517 A27 2.16545 0.00001 0.00000 0.00127 0.00124 2.16669 A28 1.97432 0.00015 0.00000 0.00270 0.00270 1.97703 A29 1.95111 -0.00003 0.00000 -0.00015 -0.00015 1.95096 A30 1.45178 0.00009 0.00000 -0.00469 -0.00468 1.44710 A31 1.28235 0.00042 0.00000 -0.00270 -0.00270 1.27965 A32 1.87363 -0.00015 0.00000 -0.00302 -0.00303 1.87060 A33 1.98120 -0.00004 0.00000 0.00066 0.00065 1.98186 A34 1.87373 -0.00014 0.00000 -0.00308 -0.00308 1.87065 A35 1.98150 -0.00005 0.00000 0.00050 0.00050 1.98200 A36 2.23890 0.00009 0.00000 0.00413 0.00413 2.24303 D1 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00004 D2 2.95773 0.00000 0.00000 0.00377 0.00378 2.96150 D3 -2.95812 0.00001 0.00000 -0.00341 -0.00342 -2.96154 D4 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00001 D5 0.02682 -0.00001 0.00000 -0.00130 -0.00130 0.02551 D6 -3.13270 0.00001 0.00000 -0.00065 -0.00065 -3.13335 D7 2.98142 -0.00003 0.00000 0.00258 0.00258 2.98399 D8 -0.17810 -0.00001 0.00000 0.00323 0.00323 -0.17487 D9 2.85469 -0.00001 0.00000 0.00527 0.00528 2.85996 D10 0.78884 -0.00014 0.00000 0.00354 0.00355 0.79239 D11 -0.65716 -0.00019 0.00000 0.01115 0.01116 -0.64600 D12 -0.09678 -0.00001 0.00000 0.00152 0.00152 -0.09525 D13 -2.16262 -0.00014 0.00000 -0.00021 -0.00021 -2.16283 D14 2.67456 -0.00018 0.00000 0.00740 0.00740 2.68197 D15 -0.02650 0.00000 0.00000 0.00105 0.00105 -0.02545 D16 3.13296 -0.00001 0.00000 0.00045 0.00045 3.13342 D17 -2.98116 0.00002 0.00000 -0.00282 -0.00282 -2.98398 D18 0.17830 0.00001 0.00000 -0.00342 -0.00342 0.17488 D19 -2.85520 0.00003 0.00000 -0.00475 -0.00475 -2.85994 D20 -0.78870 0.00014 0.00000 -0.00346 -0.00347 -0.79217 D21 0.65711 0.00019 0.00000 -0.01145 -0.01145 0.64566 D22 0.09634 0.00002 0.00000 -0.00102 -0.00102 0.09532 D23 2.16284 0.00014 0.00000 0.00026 0.00026 2.16310 D24 -2.67454 0.00019 0.00000 -0.00772 -0.00772 -2.68226 D25 0.02733 -0.00001 0.00000 -0.00119 -0.00119 0.02614 D26 -3.11956 -0.00002 0.00000 -0.00098 -0.00098 -3.12054 D27 -3.13290 0.00001 0.00000 -0.00057 -0.00057 -3.13347 D28 0.00340 0.00000 0.00000 -0.00036 -0.00036 0.00304 D29 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D30 3.13645 -0.00001 0.00000 0.00024 0.00024 3.13669 D31 -3.13657 0.00001 0.00000 -0.00014 -0.00014 -3.13671 D32 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D33 -0.02735 0.00001 0.00000 0.00120 0.00120 -0.02615 D34 3.13294 -0.00001 0.00000 0.00052 0.00052 3.13346 D35 3.11951 0.00002 0.00000 0.00102 0.00102 3.12053 D36 -0.00338 0.00000 0.00000 0.00034 0.00034 -0.00305 D37 -0.87721 -0.00008 0.00000 -0.00192 -0.00192 -0.87913 D38 -2.68348 -0.00007 0.00000 0.00135 0.00135 -2.68213 D39 1.02467 0.00002 0.00000 -0.00244 -0.00244 1.02222 D40 -3.05959 -0.00006 0.00000 -0.00208 -0.00207 -3.06166 D41 1.41733 -0.00004 0.00000 0.00120 0.00120 1.41852 D42 -1.15771 0.00005 0.00000 -0.00260 -0.00260 -1.16031 D43 1.28918 -0.00006 0.00000 0.00003 0.00004 1.28921 D44 -0.51709 -0.00005 0.00000 0.00330 0.00331 -0.51379 D45 -3.09213 0.00004 0.00000 -0.00049 -0.00049 -3.09262 D46 0.87713 0.00009 0.00000 0.00200 0.00200 0.87913 D47 2.68327 0.00007 0.00000 -0.00121 -0.00120 2.68207 D48 -1.02437 -0.00002 0.00000 0.00232 0.00233 -1.02205 D49 3.05960 0.00006 0.00000 0.00208 0.00207 3.06167 D50 -1.41745 0.00005 0.00000 -0.00113 -0.00113 -1.41858 D51 1.15809 -0.00005 0.00000 0.00240 0.00240 1.16049 D52 -1.28940 0.00007 0.00000 0.00008 0.00007 -1.28932 D53 0.51674 0.00005 0.00000 -0.00313 -0.00313 0.51361 D54 3.09229 -0.00005 0.00000 0.00041 0.00040 3.09269 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.013677 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy= 1.963907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660556 -0.727094 -0.643876 2 6 0 -0.662469 0.732536 -0.637920 3 6 0 -1.810310 1.412375 -0.051510 4 6 0 -2.861917 0.719357 0.448222 5 6 0 -2.859995 -0.728585 0.442339 6 6 0 -1.806558 -1.414723 -0.063008 7 6 0 0.483103 -1.407144 -0.988485 8 6 0 0.479348 1.418399 -0.976947 9 1 0 -1.793985 2.502131 -0.047200 10 1 0 -3.730406 1.224367 0.869856 11 1 0 -3.727129 -1.239310 0.859856 12 1 0 -1.787336 -2.504432 -0.067543 13 1 0 0.600891 -2.459933 -0.758570 14 1 0 0.594372 2.469573 -0.738430 15 16 0 1.802809 0.001381 0.379842 16 8 0 3.119880 0.005232 -0.166278 17 8 0 1.410418 -0.004991 1.748756 18 1 0 1.175939 -1.083075 -1.759296 19 1 0 1.173220 1.102379 -1.750145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459644 0.000000 3 C 2.500032 1.457256 0.000000 4 C 2.851472 2.453049 1.354948 0.000000 5 C 2.453038 2.851483 2.435043 1.447955 0.000000 6 C 1.457245 2.500037 2.827124 2.435044 1.354951 7 C 1.374474 2.452236 3.753312 4.216076 3.699190 8 C 2.452235 1.374444 2.469616 3.699165 4.216056 9 H 3.473986 2.181913 1.089887 2.136400 3.437085 10 H 3.939995 3.453624 2.137997 1.089533 2.180460 11 H 3.453613 3.940006 3.396501 2.180461 1.089533 12 H 2.181908 3.473991 3.916907 3.437085 2.136402 13 H 2.146423 3.435476 4.616123 4.853377 4.051849 14 H 3.435471 2.146404 2.715146 4.051831 4.853357 15 S 2.765292 2.765506 3.902767 4.720152 4.720010 16 O 3.880219 3.880410 5.128352 6.055533 6.055395 17 O 3.245775 3.246079 3.952591 4.524259 4.524018 18 H 2.177980 2.816678 4.249880 4.942285 4.611033 19 H 2.816653 2.177977 3.447159 4.611058 4.942291 6 7 8 9 10 6 C 0.000000 7 C 2.469638 0.000000 8 C 3.753297 2.825569 0.000000 9 H 3.916907 4.620993 2.684576 0.000000 10 H 3.396502 5.303955 4.601126 2.494674 0.000000 11 H 2.137999 4.601151 5.303934 4.307921 2.463699 12 H 1.089887 2.684598 4.620982 5.006609 4.307921 13 H 2.715158 1.084020 3.886376 5.555498 5.914894 14 H 4.616104 3.886366 1.084014 2.486585 4.779207 15 S 3.902435 2.365986 2.366508 4.401482 5.687906 16 O 5.128034 3.102164 3.102681 5.513143 7.034648 17 O 3.952059 3.212232 3.212847 4.447395 5.358344 18 H 3.447125 1.085905 2.711952 4.960385 6.025691 19 H 4.249860 2.711843 1.085892 3.696435 5.561010 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.779224 2.486589 0.000000 14 H 5.914871 5.555479 4.929551 0.000000 15 S 5.687701 4.400953 2.966253 2.966955 0.000000 16 O 7.034442 5.512615 3.573955 3.574706 1.425812 17 O 5.357992 4.446546 3.601216 3.602151 1.424056 18 H 5.560975 3.696387 1.796627 3.741884 2.478895 19 H 6.025698 4.960355 3.741770 1.796622 2.478996 16 17 18 19 16 O 0.000000 17 O 2.567045 0.000000 18 H 2.738800 3.677455 0.000000 19 H 2.738950 3.677613 2.185475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656084 -0.729517 -0.645484 2 6 0 -0.656281 0.730127 -0.645012 3 6 0 -1.801938 1.413512 -0.058456 4 6 0 -2.853168 0.723613 0.446359 5 6 0 -2.852949 -0.724342 0.445917 6 6 0 -1.801511 -1.413612 -0.059332 7 6 0 0.485963 -1.412200 -0.990233 8 6 0 0.485531 1.413369 -0.989309 9 1 0 -1.784332 2.503257 -0.058282 10 1 0 -3.720068 1.231224 0.868140 11 1 0 -3.719688 -1.232475 0.867396 12 1 0 -1.783570 -2.503351 -0.059815 13 1 0 0.603066 -2.464255 -0.756640 14 1 0 0.602344 2.465295 -0.755019 15 16 0 1.810542 -0.000095 0.369671 16 8 0 3.126322 0.000156 -0.179568 17 8 0 1.421383 -0.000863 1.739521 18 1 0 1.177352 -1.091844 -1.763889 19 1 0 1.177203 1.093630 -1.762950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066353 0.7011782 0.6546105 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 337.7286545117 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_chele_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000161 -0.000021 Ang= -0.02 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) = 0.400094298942E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0001 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 -0.000195678 0.000135371 0.000094472 2 6 -0.000202211 -0.000141903 0.000096615 3 6 0.000079195 -0.000009936 -0.000068045 4 6 -0.000037350 -0.000092069 0.000013827 5 6 -0.000037115 0.000091723 0.000014660 6 6 0.000078909 0.000011183 -0.000067884 7 6 0.000312856 0.000033113 0.000126103 8 6 0.000325119 -0.000036172 0.000129219 9 1 0.000001119 -0.000001526 0.000001690 10 1 0.000002591 -0.000001352 0.000001961 11 1 0.000002543 0.000001339 0.000001934 12 1 0.000001060 0.000001497 0.000001492 13 1 -0.000011505 -0.000007998 -0.000018265 14 1 -0.000010359 0.000008005 -0.000017943 15 16 -0.000236656 0.000005719 -0.000185206 16 8 -0.000041656 0.000000679 -0.000004191 17 8 0.000012428 0.000001050 -0.000038872 18 1 -0.000021789 -0.000014359 -0.000040604 19 1 -0.000021501 0.000015635 -0.000040963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325119 RMS 0.000095150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196106 RMS 0.000041022 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04675 0.00615 0.00655 0.00684 0.00787 Eigenvalues --- 0.00892 0.01129 0.01641 0.01918 0.02035 Eigenvalues --- 0.02159 0.02184 0.02382 0.02415 0.02880 Eigenvalues --- 0.03024 0.03476 0.03856 0.04202 0.04358 Eigenvalues --- 0.04811 0.05109 0.05138 0.05681 0.10248 Eigenvalues --- 0.10937 0.11045 0.11051 0.12789 0.12968 Eigenvalues --- 0.14861 0.15066 0.16019 0.25643 0.25689 Eigenvalues --- 0.26114 0.26224 0.26953 0.27363 0.27710 Eigenvalues --- 0.28013 0.32242 0.34359 0.39699 0.43762 Eigenvalues --- 0.49614 0.52019 0.54736 0.58198 0.62617 Eigenvalues --- 0.69872 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.58035 -0.58008 -0.22390 0.22352 -0.18534 D24 A31 R3 R5 R1 1 0.18483 0.12161 0.11148 0.11074 -0.10080 RFO step: Lambda0=2.315537332D-06 Lambda=-7.88265731D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080834 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75833 -0.00009 0.00000 0.00037 0.00037 2.75869 R2 2.75379 -0.00007 0.00000 0.00011 0.00011 2.75390 R3 2.59738 0.00017 0.00000 -0.00035 -0.00035 2.59703 R4 2.75381 -0.00007 0.00000 0.00008 0.00008 2.75389 R5 2.59732 0.00018 0.00000 -0.00026 -0.00026 2.59706 R6 2.56048 0.00004 0.00000 -0.00006 -0.00006 2.56042 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73624 -0.00008 0.00000 0.00005 0.00005 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56049 0.00004 0.00000 -0.00007 -0.00007 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.04850 0.00000 0.00000 -0.00004 -0.00004 2.04846 R14 4.47106 -0.00019 0.00000 0.00374 0.00374 4.47481 R15 2.05206 0.00001 0.00000 -0.00003 -0.00003 2.05203 R16 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R17 4.47205 -0.00020 0.00000 0.00251 0.00251 4.47456 R18 2.05204 0.00001 0.00000 0.00001 0.00001 2.05204 R19 2.69439 -0.00004 0.00000 -0.00018 -0.00018 2.69422 R20 2.69108 -0.00004 0.00000 -0.00022 -0.00022 2.69085 A1 2.05919 0.00001 0.00000 -0.00009 -0.00009 2.05910 A2 2.09080 -0.00001 0.00000 0.00032 0.00032 2.09112 A3 2.11861 0.00000 0.00000 -0.00008 -0.00008 2.11854 A4 2.05917 0.00001 0.00000 -0.00006 -0.00006 2.05911 A5 2.09083 -0.00001 0.00000 0.00027 0.00027 2.09110 A6 2.11861 0.00000 0.00000 -0.00007 -0.00007 2.11854 A7 2.11898 0.00000 0.00000 0.00006 0.00006 2.11903 A8 2.04458 0.00000 0.00000 -0.00005 -0.00005 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10475 -0.00001 0.00000 0.00002 0.00002 2.10477 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05572 0.00001 0.00000 -0.00004 -0.00004 2.05568 A13 2.10475 -0.00001 0.00000 0.00002 0.00002 2.10477 A14 2.05572 0.00001 0.00000 -0.00004 -0.00004 2.05568 A15 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A16 2.11897 0.00000 0.00000 0.00006 0.00006 2.11904 A17 2.04459 0.00000 0.00000 -0.00006 -0.00006 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11502 -0.00001 0.00000 0.00021 0.00021 2.11523 A20 1.59536 -0.00002 0.00000 -0.00098 -0.00098 1.59438 A21 2.16663 0.00000 0.00000 0.00025 0.00025 2.16688 A22 1.97676 0.00003 0.00000 0.00115 0.00115 1.97791 A23 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A24 1.44746 0.00002 0.00000 -0.00136 -0.00136 1.44610 A25 2.11504 0.00000 0.00000 0.00017 0.00017 2.11521 A26 1.59517 -0.00002 0.00000 -0.00073 -0.00073 1.59444 A27 2.16669 0.00000 0.00000 0.00018 0.00018 2.16687 A28 1.97703 0.00003 0.00000 0.00088 0.00088 1.97790 A29 1.95096 0.00000 0.00000 -0.00006 -0.00006 1.95090 A30 1.44710 0.00002 0.00000 -0.00093 -0.00093 1.44618 A31 1.27965 0.00007 0.00000 -0.00065 -0.00065 1.27901 A32 1.87060 -0.00003 0.00000 -0.00111 -0.00111 1.86949 A33 1.98186 0.00000 0.00000 0.00048 0.00048 1.98233 A34 1.87065 -0.00003 0.00000 -0.00116 -0.00116 1.86949 A35 1.98200 0.00000 0.00000 0.00037 0.00037 1.98236 A36 2.24303 0.00002 0.00000 0.00113 0.00113 2.24416 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 2.96150 0.00000 0.00000 0.00088 0.00088 2.96239 D3 -2.96154 0.00000 0.00000 -0.00089 -0.00089 -2.96243 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D5 0.02551 0.00000 0.00000 -0.00018 -0.00018 0.02534 D6 -3.13335 0.00000 0.00000 -0.00005 -0.00005 -3.13340 D7 2.98399 0.00000 0.00000 0.00080 0.00080 2.98479 D8 -0.17487 0.00000 0.00000 0.00093 0.00093 -0.17395 D9 2.85996 0.00001 0.00000 0.00163 0.00163 2.86159 D10 0.79239 -0.00002 0.00000 0.00083 0.00083 0.79322 D11 -0.64600 -0.00003 0.00000 0.00316 0.00316 -0.64284 D12 -0.09525 0.00000 0.00000 0.00068 0.00068 -0.09458 D13 -2.16283 -0.00002 0.00000 -0.00012 -0.00012 -2.16295 D14 2.68197 -0.00003 0.00000 0.00221 0.00221 2.68417 D15 -0.02545 0.00000 0.00000 0.00014 0.00014 -0.02531 D16 3.13342 0.00000 0.00000 0.00001 0.00001 3.13342 D17 -2.98398 0.00000 0.00000 -0.00077 -0.00077 -2.98475 D18 0.17488 0.00000 0.00000 -0.00090 -0.00090 0.17398 D19 -2.85994 -0.00001 0.00000 -0.00169 -0.00170 -2.86164 D20 -0.79217 0.00002 0.00000 -0.00107 -0.00107 -0.79324 D21 0.64566 0.00003 0.00000 -0.00271 -0.00271 0.64295 D22 0.09532 0.00000 0.00000 -0.00081 -0.00081 0.09452 D23 2.16310 0.00002 0.00000 -0.00018 -0.00019 2.16292 D24 -2.68226 0.00003 0.00000 -0.00182 -0.00182 -2.68408 D25 0.02614 0.00000 0.00000 -0.00016 -0.00016 0.02598 D26 -3.12054 0.00000 0.00000 -0.00016 -0.00016 -3.12070 D27 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D28 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00301 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D31 -3.13671 0.00000 0.00000 0.00001 0.00001 -3.13670 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02615 0.00000 0.00000 0.00016 0.00016 -0.02598 D34 3.13346 0.00000 0.00000 0.00003 0.00003 3.13350 D35 3.12053 0.00000 0.00000 0.00017 0.00017 3.12070 D36 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00301 D37 -0.87913 -0.00002 0.00000 -0.00064 -0.00064 -0.87977 D38 -2.68213 -0.00001 0.00000 0.00050 0.00050 -2.68163 D39 1.02222 0.00000 0.00000 -0.00055 -0.00055 1.02167 D40 -3.06166 -0.00001 0.00000 -0.00073 -0.00073 -3.06240 D41 1.41852 0.00000 0.00000 0.00041 0.00040 1.41893 D42 -1.16031 0.00001 0.00000 -0.00064 -0.00064 -1.16095 D43 1.28921 -0.00002 0.00000 -0.00018 -0.00018 1.28903 D44 -0.51379 -0.00001 0.00000 0.00096 0.00096 -0.51282 D45 -3.09262 0.00000 0.00000 -0.00009 -0.00009 -3.09271 D46 0.87913 0.00002 0.00000 0.00064 0.00064 0.87976 D47 2.68207 0.00001 0.00000 -0.00044 -0.00044 2.68163 D48 -1.02205 -0.00001 0.00000 0.00040 0.00040 -1.02165 D49 3.06167 0.00001 0.00000 0.00073 0.00073 3.06240 D50 -1.41858 0.00000 0.00000 -0.00035 -0.00035 -1.41893 D51 1.16049 -0.00001 0.00000 0.00049 0.00049 1.16099 D52 -1.28932 0.00002 0.00000 0.00030 0.00030 -1.28903 D53 0.51361 0.00001 0.00000 -0.00078 -0.00078 0.51284 D54 3.09269 -0.00001 0.00000 0.00007 0.00006 3.09275 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004163 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy= 7.636916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660326 -0.727274 -0.643747 2 6 0 -0.662179 0.732549 -0.637723 3 6 0 -1.810108 1.412347 -0.051339 4 6 0 -2.861684 0.719356 0.448407 5 6 0 -2.859843 -0.728611 0.442447 6 6 0 -1.806519 -1.414791 -0.062982 7 6 0 0.482665 -1.407646 -0.989209 8 6 0 0.479108 1.418638 -0.977517 9 1 0 -1.793754 2.502107 -0.046975 10 1 0 -3.730133 1.224357 0.870136 11 1 0 -3.726999 -1.239273 0.860000 12 1 0 -1.787397 -2.504504 -0.067592 13 1 0 0.599869 -2.460802 -0.760774 14 1 0 0.593612 2.470182 -0.740425 15 16 0 1.802908 0.001626 0.381258 16 8 0 3.119369 0.005570 -0.166084 17 8 0 1.410313 -0.004535 1.749992 18 1 0 1.176594 -1.082605 -1.758603 19 1 0 1.173822 1.101752 -1.749608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500185 1.457296 0.000000 4 C 2.851582 2.453095 1.354916 0.000000 5 C 2.453099 2.851576 2.435051 1.447981 0.000000 6 C 1.457301 2.500182 2.827164 2.435051 1.354914 7 C 1.374291 2.452477 3.753500 4.216106 3.699066 8 C 2.452479 1.374305 2.469484 3.699074 4.216109 9 H 3.474147 2.181921 1.089891 2.136370 3.437094 10 H 3.940104 3.453672 2.137978 1.089534 2.180460 11 H 3.453677 3.940099 3.396483 2.180460 1.089534 12 H 2.181923 3.474144 3.916951 3.437095 2.136370 13 H 2.146370 3.435898 4.616554 4.853645 4.051892 14 H 3.435903 2.146375 2.715092 4.051887 4.853639 15 S 2.765764 2.765723 3.902711 4.719965 4.719983 16 O 3.879603 3.879568 5.127566 6.054758 6.054776 17 O 3.246519 3.246490 3.952652 4.524169 4.524179 18 H 2.177943 2.816423 4.249697 4.942231 4.611156 19 H 2.816445 2.177957 3.447379 4.611161 4.942245 6 7 8 9 10 6 C 0.000000 7 C 2.469475 0.000000 8 C 3.753503 2.826310 0.000000 9 H 3.916951 4.621261 2.684346 0.000000 10 H 3.396484 5.303986 4.601007 2.494654 0.000000 11 H 2.137977 4.600999 5.303988 4.307895 2.463653 12 H 1.089891 2.684335 4.621261 5.006657 4.307896 13 H 2.715097 1.084001 3.887366 5.556024 5.915165 14 H 4.616554 3.887383 1.084006 2.486244 4.779200 15 S 3.902761 2.367967 2.367834 4.401337 5.687584 16 O 5.127614 3.102729 3.102606 5.512319 7.033837 17 O 3.952683 3.214416 3.214322 4.447290 5.358032 18 H 3.447382 1.085889 2.711604 4.960120 6.025637 19 H 4.249721 2.711638 1.085895 3.696817 5.561192 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 4.779207 2.486252 0.000000 14 H 5.915158 5.556024 4.931030 0.000000 15 S 5.687609 4.401414 2.969022 2.968895 0.000000 16 O 7.033864 5.512398 3.575546 3.575420 1.425717 17 O 5.358044 4.447337 3.604720 3.604636 1.423938 18 H 5.561192 3.696831 1.796581 3.741503 2.479280 19 H 6.025653 4.960149 3.741525 1.796578 2.479237 16 17 18 19 16 O 0.000000 17 O 2.567552 0.000000 18 H 2.737629 3.677919 0.000000 19 H 2.737575 3.677906 2.184377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656043 -0.729955 -0.645278 2 6 0 -0.656013 0.729882 -0.645323 3 6 0 -1.801580 1.413593 -0.058869 4 6 0 -2.852771 0.724043 0.446417 5 6 0 -2.852798 -0.723938 0.446477 6 6 0 -1.801638 -1.413571 -0.058757 7 6 0 0.485195 -1.413231 -0.990799 8 6 0 0.485285 1.413079 -0.990857 9 1 0 -1.783820 2.503339 -0.059080 10 1 0 -3.719499 1.231913 0.868238 11 1 0 -3.719545 -1.231740 0.868345 12 1 0 -1.783923 -2.503318 -0.058883 13 1 0 0.601630 -2.465579 -0.758281 14 1 0 0.601736 2.465451 -0.758433 15 16 0 1.810713 0.000021 0.370446 16 8 0 3.125786 -0.000009 -0.180239 17 8 0 1.421585 0.000057 1.740183 18 1 0 1.177586 -1.092287 -1.763292 19 1 0 1.177632 1.092090 -1.763379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053525 0.7011485 0.6546613 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 337.7145765449 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_chele_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000031 0.000037 Ang= 0.03 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) = 0.400173869809E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0001 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 -0.000006577 0.000005511 0.000002973 2 6 0.000001602 -0.000002114 -0.000000104 3 6 0.000001050 0.000000242 -0.000001644 4 6 -0.000000575 -0.000001427 -0.000000022 5 6 -0.000001133 0.000001449 0.000000102 6 6 0.000001491 -0.000000189 -0.000002601 7 6 0.000013034 0.000002433 0.000005298 8 6 0.000003429 -0.000001453 0.000001901 9 1 -0.000000015 -0.000000014 0.000000061 10 1 -0.000000022 0.000000093 -0.000000060 11 1 0.000000069 -0.000000057 -0.000000027 12 1 -0.000000017 0.000000002 0.000000156 13 1 -0.000001153 -0.000000766 0.000001064 14 1 -0.000000275 -0.000001260 0.000002718 15 16 -0.000007174 -0.000002732 -0.000001365 16 8 -0.000000305 0.000000329 -0.000000967 17 8 0.000001888 0.000000692 0.000000812 18 1 -0.000002079 -0.000003529 -0.000004974 19 1 -0.000003238 0.000002792 -0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013034 RMS 0.000002899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006255 RMS 0.000001275 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.04563 0.00616 0.00681 0.00693 0.00787 Eigenvalues --- 0.00889 0.01129 0.01703 0.01918 0.02034 Eigenvalues --- 0.02131 0.02185 0.02375 0.02416 0.02880 Eigenvalues --- 0.03024 0.03468 0.03856 0.04211 0.04358 Eigenvalues --- 0.04826 0.05109 0.05125 0.05754 0.10247 Eigenvalues --- 0.10937 0.11045 0.11051 0.12773 0.12967 Eigenvalues --- 0.14861 0.15066 0.16019 0.25643 0.25689 Eigenvalues --- 0.26114 0.26224 0.26946 0.27363 0.27710 Eigenvalues --- 0.28013 0.32242 0.34302 0.39698 0.43762 Eigenvalues --- 0.49614 0.52017 0.54736 0.58179 0.62617 Eigenvalues --- 0.69871 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.57974 -0.57798 -0.22449 0.22443 -0.18957 D24 A31 R5 R3 R1 1 0.18947 0.12109 0.11122 0.11051 -0.10049 RFO step: Lambda0=1.317839570D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59703 0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59706 0.00000 0.00000 -0.00004 -0.00004 2.59702 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47481 0.00000 0.00000 -0.00001 -0.00001 4.47480 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47456 0.00000 0.00000 0.00030 0.00030 4.47486 R18 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A3 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09110 0.00000 0.00000 0.00005 0.00005 2.09115 A6 2.11854 0.00000 0.00000 -0.00003 -0.00003 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A20 1.59438 0.00000 0.00000 0.00004 0.00004 1.59442 A21 2.16688 0.00000 0.00000 0.00001 0.00001 2.16690 A22 1.97791 0.00000 0.00000 -0.00004 -0.00004 1.97787 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95091 A24 1.44610 0.00000 0.00000 0.00006 0.00006 1.44616 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.59444 0.00000 0.00000 -0.00003 -0.00003 1.59441 A27 2.16687 0.00000 0.00000 0.00002 0.00002 2.16690 A28 1.97790 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.44618 0.00000 0.00000 -0.00004 -0.00004 1.44614 A31 1.27901 0.00000 0.00000 -0.00001 -0.00001 1.27900 A32 1.86949 0.00000 0.00000 -0.00007 -0.00007 1.86942 A33 1.98233 0.00000 0.00000 0.00006 0.00006 1.98240 A34 1.86949 0.00000 0.00000 -0.00007 -0.00007 1.86942 A35 1.98236 0.00000 0.00000 0.00004 0.00004 1.98241 A36 2.24416 0.00000 0.00000 0.00002 0.00002 2.24418 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.96239 0.00000 0.00000 0.00005 0.00005 2.96244 D3 -2.96243 0.00000 0.00000 0.00000 0.00000 -2.96243 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98479 0.00000 0.00000 0.00003 0.00003 2.98482 D8 -0.17395 0.00000 0.00000 0.00002 0.00002 -0.17393 D9 2.86159 0.00000 0.00000 -0.00004 -0.00004 2.86156 D10 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D11 -0.64284 0.00000 0.00000 -0.00010 -0.00010 -0.64294 D12 -0.09458 0.00000 0.00000 -0.00006 -0.00006 -0.09463 D13 -2.16295 0.00000 0.00000 -0.00002 -0.00002 -2.16297 D14 2.68417 0.00000 0.00000 -0.00012 -0.00012 2.68406 D15 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D16 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D17 -2.98475 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D18 0.17398 0.00000 0.00000 -0.00006 -0.00006 0.17393 D19 -2.86164 0.00000 0.00000 0.00009 0.00009 -2.86155 D20 -0.79324 0.00000 0.00000 0.00003 0.00003 -0.79321 D21 0.64295 0.00000 0.00000 -0.00004 -0.00004 0.64291 D22 0.09452 0.00000 0.00000 0.00013 0.00013 0.09465 D23 2.16292 0.00000 0.00000 0.00007 0.00007 2.16299 D24 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D25 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12070 0.00000 0.00000 0.00002 0.00002 -3.12068 D27 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D28 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D34 3.13350 0.00000 0.00000 -0.00001 -0.00001 3.13349 D35 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 -0.87977 0.00000 0.00000 0.00006 0.00006 -0.87972 D38 -2.68163 0.00000 0.00000 0.00011 0.00011 -2.68152 D39 1.02167 0.00000 0.00000 0.00009 0.00009 1.02176 D40 -3.06240 0.00000 0.00000 0.00008 0.00008 -3.06232 D41 1.41893 0.00000 0.00000 0.00014 0.00014 1.41907 D42 -1.16095 0.00000 0.00000 0.00012 0.00012 -1.16083 D43 1.28903 0.00000 0.00000 0.00006 0.00006 1.28910 D44 -0.51282 0.00000 0.00000 0.00012 0.00012 -0.51270 D45 -3.09271 0.00000 0.00000 0.00010 0.00010 -3.09261 D46 0.87976 0.00000 0.00000 -0.00005 -0.00005 0.87972 D47 2.68163 0.00000 0.00000 -0.00011 -0.00011 2.68152 D48 -1.02165 0.00000 0.00000 -0.00011 -0.00011 -1.02175 D49 3.06240 0.00000 0.00000 -0.00008 -0.00008 3.06232 D50 -1.41893 0.00000 0.00000 -0.00015 -0.00015 -1.41907 D51 1.16099 0.00000 0.00000 -0.00014 -0.00014 1.16085 D52 -1.28903 0.00000 0.00000 -0.00008 -0.00008 -1.28910 D53 0.51284 0.00000 0.00000 -0.00014 -0.00014 0.51270 D54 3.09275 0.00000 0.00000 -0.00014 -0.00014 3.09261 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.204341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3832 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9782 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8114 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1431 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4118 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1938 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3515 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1531 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3259 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.8556 -DE/DX = 0.0 ! ! A25 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3547 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1528 -DE/DX = 0.0 ! ! A28 A(14,8,15) 113.3255 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7782 -DE/DX = 0.0 ! ! A30 A(15,8,19) 82.8598 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1142 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5794 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.114 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.581 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.735 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4517 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.016 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9572 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4482 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8322 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4189 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9279 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7917 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4504 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5318 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0138 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9684 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9599 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4493 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8384 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4154 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.926 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7863 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4887 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8028 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5357 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1727 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7191 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7198 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4887 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.536 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8028 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1725 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4073 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6462 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5375 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -175.4624 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 81.2987 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -66.5176 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 73.8562 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -29.3827 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -177.199 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 50.4068 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 153.6459 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -58.536 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4624 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.2985 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5197 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -73.8557 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 29.3834 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 177.2016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660326 -0.727274 -0.643747 2 6 0 -0.662179 0.732549 -0.637723 3 6 0 -1.810108 1.412347 -0.051339 4 6 0 -2.861684 0.719356 0.448407 5 6 0 -2.859843 -0.728611 0.442447 6 6 0 -1.806519 -1.414791 -0.062982 7 6 0 0.482665 -1.407646 -0.989209 8 6 0 0.479108 1.418638 -0.977517 9 1 0 -1.793754 2.502107 -0.046975 10 1 0 -3.730133 1.224357 0.870136 11 1 0 -3.726999 -1.239273 0.860000 12 1 0 -1.787397 -2.504504 -0.067592 13 1 0 0.599869 -2.460802 -0.760774 14 1 0 0.593612 2.470182 -0.740425 15 16 0 1.802908 0.001626 0.381258 16 8 0 3.119369 0.005570 -0.166084 17 8 0 1.410313 -0.004535 1.749992 18 1 0 1.176594 -1.082605 -1.758603 19 1 0 1.173822 1.101752 -1.749608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500185 1.457296 0.000000 4 C 2.851582 2.453095 1.354916 0.000000 5 C 2.453099 2.851576 2.435051 1.447981 0.000000 6 C 1.457301 2.500182 2.827164 2.435051 1.354914 7 C 1.374291 2.452477 3.753500 4.216106 3.699066 8 C 2.452479 1.374305 2.469484 3.699074 4.216109 9 H 3.474147 2.181921 1.089891 2.136370 3.437094 10 H 3.940104 3.453672 2.137978 1.089534 2.180460 11 H 3.453677 3.940099 3.396483 2.180460 1.089534 12 H 2.181923 3.474144 3.916951 3.437095 2.136370 13 H 2.146370 3.435898 4.616554 4.853645 4.051892 14 H 3.435903 2.146375 2.715092 4.051887 4.853639 15 S 2.765764 2.765723 3.902711 4.719965 4.719983 16 O 3.879603 3.879568 5.127566 6.054758 6.054776 17 O 3.246519 3.246490 3.952652 4.524169 4.524179 18 H 2.177943 2.816423 4.249697 4.942231 4.611156 19 H 2.816445 2.177957 3.447379 4.611161 4.942245 6 7 8 9 10 6 C 0.000000 7 C 2.469475 0.000000 8 C 3.753503 2.826310 0.000000 9 H 3.916951 4.621261 2.684346 0.000000 10 H 3.396484 5.303986 4.601007 2.494654 0.000000 11 H 2.137977 4.600999 5.303988 4.307895 2.463653 12 H 1.089891 2.684335 4.621261 5.006657 4.307896 13 H 2.715097 1.084001 3.887366 5.556024 5.915165 14 H 4.616554 3.887383 1.084006 2.486244 4.779200 15 S 3.902761 2.367967 2.367834 4.401337 5.687584 16 O 5.127614 3.102729 3.102606 5.512319 7.033837 17 O 3.952683 3.214416 3.214322 4.447290 5.358032 18 H 3.447382 1.085889 2.711604 4.960120 6.025637 19 H 4.249721 2.711638 1.085895 3.696817 5.561192 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 4.779207 2.486252 0.000000 14 H 5.915158 5.556024 4.931030 0.000000 15 S 5.687609 4.401414 2.969022 2.968895 0.000000 16 O 7.033864 5.512398 3.575546 3.575420 1.425717 17 O 5.358044 4.447337 3.604720 3.604636 1.423938 18 H 5.561192 3.696831 1.796581 3.741503 2.479280 19 H 6.025653 4.960149 3.741525 1.796578 2.479237 16 17 18 19 16 O 0.000000 17 O 2.567552 0.000000 18 H 2.737629 3.677919 0.000000 19 H 2.737575 3.677906 2.184377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656043 -0.729955 -0.645278 2 6 0 -0.656013 0.729882 -0.645323 3 6 0 -1.801580 1.413593 -0.058869 4 6 0 -2.852771 0.724043 0.446417 5 6 0 -2.852798 -0.723938 0.446477 6 6 0 -1.801638 -1.413571 -0.058757 7 6 0 0.485195 -1.413231 -0.990799 8 6 0 0.485285 1.413079 -0.990857 9 1 0 -1.783820 2.503339 -0.059080 10 1 0 -3.719499 1.231913 0.868238 11 1 0 -3.719545 -1.231740 0.868345 12 1 0 -1.783923 -2.503318 -0.058883 13 1 0 0.601630 -2.465579 -0.758281 14 1 0 0.601736 2.465451 -0.758433 15 16 0 1.810713 0.000021 0.370446 16 8 0 3.125786 -0.000009 -0.180239 17 8 0 1.421585 0.000057 1.740183 18 1 0 1.177586 -1.092287 -1.763292 19 1 0 1.177632 1.092090 -1.763379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053525 0.7011485 0.6546613 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948807 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.412655 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412660 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834112 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659475 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672906 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824303 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824299 Mulliken charges: 1 1 C 0.051204 2 C 0.051193 3 C -0.172165 4 C -0.125513 5 C -0.125513 6 C -0.172166 7 C -0.412655 8 C -0.412660 9 H 0.155485 10 H 0.150226 11 H 0.150226 12 H 0.155486 13 H 0.165888 14 H 0.165887 15 S 1.340525 16 O -0.672906 17 O -0.643942 18 H 0.175697 19 H 0.175701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051204 2 C 0.051193 3 C -0.016679 4 C 0.024714 5 C 0.024714 6 C -0.016680 7 C -0.071070 8 C -0.071072 15 S 1.340525 16 O -0.672906 17 O -0.643942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2217 Y= 0.0000 Z= -1.9533 Tot= 3.7676 N-N= 3.377145765449D+02 E-N=-6.035279711940D+02 KE=-3.434131868902D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|MDE14|09-Dec-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6603258398,-0.7272744249,-0. 6437470295|C,-0.6621787954,0.7325491067,-0.6377227582|C,-1.810107957,1 .4123471012,-0.0513392559|C,-2.861684495,0.7193559637,0.4484068112|C,- 2.8598433935,-0.7286111666,0.4424470546|C,-1.806518777,-1.4147906878,- 0.0629815963|C,0.4826645396,-1.407645513,-0.9892093045|C,0.4791078729, 1.4186379747,-0.9775167058|H,-1.793754156,2.5021066602,-0.0469748795|H ,-3.7301326157,1.224357485,0.8701356195|H,-3.7269990548,-1.2392729149, 0.8599999569|H,-1.7873969277,-2.5045041089,-0.067592328|H,0.5998685913 ,-2.4608018415,-0.7607735485|H,0.5936118589,2.4701817798,-0.7404249252 |S,1.8029076665,0.0016259129,0.3812579472|O,3.119369194,0.0055703226,- 0.1660844389|O,1.410313178,-0.0045351916,1.7499916226|H,1.1765942135,- 1.0826046947,-1.7586025586|H,1.1738218971,1.101752237,-1.7496076831||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.229e-009|RMSF=2. 899e-006|Dipole=-1.265551,0.00159,-0.7716999|PG=C01 [X(C8H8O2S1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:17:08 2016. 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_chele_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6603258398,-0.7272744249,-0.6437470295 C,0,-0.6621787954,0.7325491067,-0.6377227582 C,0,-1.810107957,1.4123471012,-0.0513392559 C,0,-2.861684495,0.7193559637,0.4484068112 C,0,-2.8598433935,-0.7286111666,0.4424470546 C,0,-1.806518777,-1.4147906878,-0.0629815963 C,0,0.4826645396,-1.407645513,-0.9892093045 C,0,0.4791078729,1.4186379747,-0.9775167058 H,0,-1.793754156,2.5021066602,-0.0469748795 H,0,-3.7301326157,1.224357485,0.8701356195 H,0,-3.7269990548,-1.2392729149,0.8599999569 H,0,-1.7873969277,-2.5045041089,-0.067592328 H,0,0.5998685913,-2.4608018415,-0.7607735485 H,0,0.5936118589,2.4701817798,-0.7404249252 S,0,1.8029076665,0.0016259129,0.3812579472 O,0,3.119369194,0.0055703226,-0.1660844389 O,0,1.410313178,-0.0045351916,1.7499916226 H,0,1.1765942135,-1.0826046947,-1.7586025586 H,0,1.1738218971,1.101752237,-1.7496076831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8122 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3832 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9782 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8114 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3833 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4117 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1431 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4118 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1938 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3515 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1531 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3259 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7793 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 82.8556 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 121.1928 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3547 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 124.1528 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 113.3255 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7782 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 82.8598 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2816 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1142 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5794 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.114 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.581 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5807 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7322 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.735 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4517 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.016 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9665 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9572 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4482 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8322 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4189 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9279 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7917 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4504 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5318 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0138 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9684 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9599 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4493 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8384 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4154 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.926 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7863 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4887 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8028 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5357 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1727 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7191 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7198 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4887 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.536 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8028 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1725 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4073 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.6462 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 58.5375 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -175.4624 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 81.2987 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -66.5176 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 73.8562 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -29.3827 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -177.199 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 50.4068 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 153.6459 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -58.536 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4624 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.2985 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 66.5197 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -73.8557 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 29.3834 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 177.2016 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 -0.660326 -0.727274 -0.643747 2 6 0 -0.662179 0.732549 -0.637723 3 6 0 -1.810108 1.412347 -0.051339 4 6 0 -2.861684 0.719356 0.448407 5 6 0 -2.859843 -0.728611 0.442447 6 6 0 -1.806519 -1.414791 -0.062982 7 6 0 0.482665 -1.407646 -0.989209 8 6 0 0.479108 1.418638 -0.977517 9 1 0 -1.793754 2.502107 -0.046975 10 1 0 -3.730133 1.224357 0.870136 11 1 0 -3.726999 -1.239273 0.860000 12 1 0 -1.787397 -2.504504 -0.067592 13 1 0 0.599869 -2.460802 -0.760774 14 1 0 0.593612 2.470182 -0.740425 15 16 0 1.802908 0.001626 0.381258 16 8 0 3.119369 0.005570 -0.166084 17 8 0 1.410313 -0.004535 1.749992 18 1 0 1.176594 -1.082605 -1.758603 19 1 0 1.173822 1.101752 -1.749608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500185 1.457296 0.000000 4 C 2.851582 2.453095 1.354916 0.000000 5 C 2.453099 2.851576 2.435051 1.447981 0.000000 6 C 1.457301 2.500182 2.827164 2.435051 1.354914 7 C 1.374291 2.452477 3.753500 4.216106 3.699066 8 C 2.452479 1.374305 2.469484 3.699074 4.216109 9 H 3.474147 2.181921 1.089891 2.136370 3.437094 10 H 3.940104 3.453672 2.137978 1.089534 2.180460 11 H 3.453677 3.940099 3.396483 2.180460 1.089534 12 H 2.181923 3.474144 3.916951 3.437095 2.136370 13 H 2.146370 3.435898 4.616554 4.853645 4.051892 14 H 3.435903 2.146375 2.715092 4.051887 4.853639 15 S 2.765764 2.765723 3.902711 4.719965 4.719983 16 O 3.879603 3.879568 5.127566 6.054758 6.054776 17 O 3.246519 3.246490 3.952652 4.524169 4.524179 18 H 2.177943 2.816423 4.249697 4.942231 4.611156 19 H 2.816445 2.177957 3.447379 4.611161 4.942245 6 7 8 9 10 6 C 0.000000 7 C 2.469475 0.000000 8 C 3.753503 2.826310 0.000000 9 H 3.916951 4.621261 2.684346 0.000000 10 H 3.396484 5.303986 4.601007 2.494654 0.000000 11 H 2.137977 4.600999 5.303988 4.307895 2.463653 12 H 1.089891 2.684335 4.621261 5.006657 4.307896 13 H 2.715097 1.084001 3.887366 5.556024 5.915165 14 H 4.616554 3.887383 1.084006 2.486244 4.779200 15 S 3.902761 2.367967 2.367834 4.401337 5.687584 16 O 5.127614 3.102729 3.102606 5.512319 7.033837 17 O 3.952683 3.214416 3.214322 4.447290 5.358032 18 H 3.447382 1.085889 2.711604 4.960120 6.025637 19 H 4.249721 2.711638 1.085895 3.696817 5.561192 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 4.779207 2.486252 0.000000 14 H 5.915158 5.556024 4.931030 0.000000 15 S 5.687609 4.401414 2.969022 2.968895 0.000000 16 O 7.033864 5.512398 3.575546 3.575420 1.425717 17 O 5.358044 4.447337 3.604720 3.604636 1.423938 18 H 5.561192 3.696831 1.796581 3.741503 2.479280 19 H 6.025653 4.960149 3.741525 1.796578 2.479237 16 17 18 19 16 O 0.000000 17 O 2.567552 0.000000 18 H 2.737629 3.677919 0.000000 19 H 2.737575 3.677906 2.184377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656043 -0.729955 -0.645278 2 6 0 -0.656013 0.729882 -0.645323 3 6 0 -1.801580 1.413593 -0.058869 4 6 0 -2.852771 0.724043 0.446417 5 6 0 -2.852798 -0.723938 0.446477 6 6 0 -1.801638 -1.413571 -0.058757 7 6 0 0.485195 -1.413231 -0.990799 8 6 0 0.485285 1.413079 -0.990857 9 1 0 -1.783820 2.503339 -0.059080 10 1 0 -3.719499 1.231913 0.868238 11 1 0 -3.719545 -1.231740 0.868345 12 1 0 -1.783923 -2.503318 -0.058883 13 1 0 0.601630 -2.465579 -0.758281 14 1 0 0.601736 2.465451 -0.758433 15 16 0 1.810713 0.000021 0.370446 16 8 0 3.125786 -0.000009 -0.180239 17 8 0 1.421585 0.000057 1.740183 18 1 0 1.177586 -1.092287 -1.763292 19 1 0 1.177632 1.092090 -1.763379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053525 0.7011485 0.6546613 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 337.7145765449 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_chele_tsberny_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) = 0.400173870042E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0001 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=3.33D-01 Max=5.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.74D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.81D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948807 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172165 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.412655 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412660 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834112 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659475 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672906 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824303 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824299 Mulliken charges: 1 1 C 0.051203 2 C 0.051193 3 C -0.172165 4 C -0.125513 5 C -0.125513 6 C -0.172165 7 C -0.412655 8 C -0.412660 9 H 0.155485 10 H 0.150226 11 H 0.150226 12 H 0.155486 13 H 0.165888 14 H 0.165887 15 S 1.340525 16 O -0.672906 17 O -0.643942 18 H 0.175697 19 H 0.175701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051193 3 C -0.016679 4 C 0.024714 5 C 0.024714 6 C -0.016680 7 C -0.071070 8 C -0.071072 15 S 1.340525 16 O -0.672906 17 O -0.643942 APT charges: 1 1 C -0.082035 2 C -0.082089 3 C -0.166429 4 C -0.161589 5 C -0.161578 6 C -0.166437 7 C -0.264553 8 C -0.264547 9 H 0.179004 10 H 0.190465 11 H 0.190463 12 H 0.179006 13 H 0.220273 14 H 0.220277 15 S 1.671633 16 O -0.955973 17 O -0.792401 18 H 0.123226 19 H 0.123231 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082035 2 C -0.082089 3 C 0.012574 4 C 0.028875 5 C 0.028885 6 C 0.012569 7 C 0.078946 8 C 0.078961 15 S 1.671633 16 O -0.955973 17 O -0.792401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2217 Y= 0.0000 Z= -1.9533 Tot= 3.7676 N-N= 3.377145765449D+02 E-N=-6.035279711564D+02 KE=-3.434131868967D+01 Exact polarizability: 160.795 0.003 107.370 -19.747 0.002 61.763 Approx polarizability: 131.082 -0.001 83.339 -27.272 0.000 56.604 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 --- -486.9072 -1.4685 -1.1673 -0.0181 0.0955 0.8379 Low frequencies --- 2.1071 73.6449 77.7734 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2047458 77.6273371 29.4653725 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 -- -486.9072 73.6449 77.7734 Red. masses -- 5.9715 7.6306 6.2045 Frc consts -- 0.8341 0.0244 0.0221 IR Inten -- 10.2400 3.4687 1.5931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 18 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 19 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 4 5 6 A A A Frequencies -- 97.9853 149.9584 165.3979 Red. masses -- 6.5292 10.1509 4.0956 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4854 4.9949 16.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 -0.04 0.00 0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 -0.18 0.00 -0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 10 1 0.16 0.14 0.13 -0.25 0.00 -0.25 0.10 -0.02 0.25 11 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 13 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 0.14 0.08 0.40 14 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 -0.14 0.08 -0.40 15 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 0.11 -0.07 0.19 19 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 -0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6527 241.4795 287.6902 Red. masses -- 5.2894 13.2266 3.8462 Frc consts -- 0.1615 0.4544 0.1876 IR Inten -- 5.2493 83.8860 24.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 19 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2435 410.2149 442.5225 Red. masses -- 3.6329 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4891 0.5062 0.9940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 19 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2876 486.3483 558.3653 Red. masses -- 2.9835 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1150 0.3614 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 19 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2540 729.4746 741.3563 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3444 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 1 0.16 0.06 0.12 -0.27 0.15 -0.31 0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0200 820.6299 859.5326 Red. masses -- 1.2593 5.6163 2.7376 Frc consts -- 0.4904 2.2284 1.1916 IR Inten -- 73.9882 2.3838 6.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 19 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3111 944.5242 955.8868 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1309 5.6602 7.1898 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 6 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 10 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 11 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 12 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 19 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6609 976.1976 985.6469 Red. masses -- 1.6691 2.9025 1.6946 Frc consts -- 0.9000 1.6297 0.9700 IR Inten -- 21.3647 194.8843 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 0.05 0.05 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 19 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1289 1049.1342 1103.5124 Red. masses -- 1.7317 1.1965 1.8017 Frc consts -- 1.0722 0.7760 1.2927 IR Inten -- 38.4075 2.1921 3.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.15 -0.36 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 14 1 -0.25 0.14 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 19 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0156 1193.3593 1223.1817 Red. masses -- 1.3487 1.0583 17.7487 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2414 1.5607 220.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.05 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 19 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8130 1304.7006 1314.1128 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4131 56.0588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7765 1381.9385 1449.3286 Red. masses -- 2.0055 1.9510 6.6480 Frc consts -- 2.1687 2.1952 8.2277 IR Inten -- 0.1101 1.9096 28.9004 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 19 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 40 41 42 A A A Frequencies -- 1532.3321 1640.5851 1651.9717 Red. masses -- 7.0124 9.5786 9.8629 Frc consts -- 9.7012 15.1896 15.8583 IR Inten -- 73.4071 3.5684 2.3351 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 4 6 0.08 0.02 -0.04 0.09 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.02 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.07 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 19 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 43 44 45 A A A Frequencies -- 1729.2697 2698.7229 2702.1218 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8925 4.6943 4.7117 IR Inten -- 0.4878 17.2385 90.0528 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 8 6 0.01 0.02 -0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 9 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 0.01 0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 -0.39 -0.15 0.42 0.38 0.14 -0.42 19 1 0.01 0.00 0.02 0.39 -0.15 -0.43 0.38 -0.14 -0.41 46 47 48 A A A Frequencies -- 2744.0362 2748.4207 2753.7115 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4589 53.1586 58.9439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 19 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0141 2761.6560 2770.5849 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1106 249.3656 21.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 11 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 14 1 0.07 0.56 0.12 0.03 0.22 0.05 -0.06 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 19 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 899.962072573.978442756.75568 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 -0.00001 Z 0.02126 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00535 0.70115 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.7 (Joules/Mol) 82.55418 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 111.90 140.98 215.76 237.97 (Kelvin) 327.54 347.43 413.92 526.94 590.21 636.69 646.42 699.75 803.36 1019.02 1049.55 1066.65 1169.75 1180.70 1236.67 1286.71 1358.96 1375.31 1376.42 1404.53 1418.12 1474.93 1509.47 1587.71 1676.20 1716.98 1759.88 1825.54 1877.17 1890.71 1949.22 1988.30 2085.26 2204.68 2360.43 2376.82 2488.03 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095062 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.273 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188282D-43 -43.725192 -100.680975 Total V=0 0.612871D+17 16.787369 38.654346 Vib (Bot) 0.243127D-57 -57.614166 -132.661520 Vib (Bot) 1 0.279909D+01 0.447016 1.029293 Vib (Bot) 2 0.264890D+01 0.423065 0.974144 Vib (Bot) 3 0.209528D+01 0.321243 0.739689 Vib (Bot) 4 0.135218D+01 0.131036 0.301722 Vib (Bot) 5 0.122024D+01 0.086444 0.199046 Vib (Bot) 6 0.866055D+00 -0.062455 -0.143807 Vib (Bot) 7 0.811449D+00 -0.090739 -0.208933 Vib (Bot) 8 0.665554D+00 -0.176817 -0.407135 Vib (Bot) 9 0.498369D+00 -0.302449 -0.696415 Vib (Bot) 10 0.431222D+00 -0.365299 -0.841132 Vib (Bot) 11 0.389864D+00 -0.409087 -0.941958 Vib (Bot) 12 0.381908D+00 -0.418042 -0.962576 Vib (Bot) 13 0.342005D+00 -0.465968 -1.072930 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791398D+03 2.898395 6.673801 Vib (V=0) 1 0.334339D+01 0.524187 1.206986 Vib (V=0) 2 0.319567D+01 0.504562 1.161798 Vib (V=0) 3 0.265412D+01 0.423920 0.976111 Vib (V=0) 4 0.194167D+01 0.288175 0.663547 Vib (V=0) 5 0.181870D+01 0.259762 0.598124 Vib (V=0) 6 0.150003D+01 0.176099 0.405482 Vib (V=0) 7 0.145313D+01 0.162303 0.373717 Vib (V=0) 8 0.133244D+01 0.124649 0.287015 Vib (V=0) 9 0.120595D+01 0.081331 0.187271 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113403D+01 0.054624 0.125778 Vib (V=0) 12 0.112917D+01 0.052759 0.121482 Vib (V=0) 13 0.110578D+01 0.043668 0.100549 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904607D+06 5.956460 13.715256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006574 0.000005518 0.000002977 2 6 0.000001605 -0.000002118 -0.000000099 3 6 0.000001047 0.000000243 -0.000001645 4 6 -0.000000572 -0.000001425 -0.000000020 5 6 -0.000001132 0.000001446 0.000000103 6 6 0.000001487 -0.000000190 -0.000002601 7 6 0.000013034 0.000002432 0.000005296 8 6 0.000003429 -0.000001453 0.000001898 9 1 -0.000000015 -0.000000014 0.000000061 10 1 -0.000000023 0.000000092 -0.000000060 11 1 0.000000069 -0.000000057 -0.000000028 12 1 -0.000000017 0.000000001 0.000000155 13 1 -0.000001153 -0.000000767 0.000001065 14 1 -0.000000275 -0.000001261 0.000002718 15 16 -0.000007179 -0.000002738 -0.000001368 16 8 -0.000000301 0.000000331 -0.000000964 17 8 0.000001888 0.000000694 0.000000811 18 1 -0.000002078 -0.000003529 -0.000004974 19 1 -0.000003239 0.000002793 -0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013034 RMS 0.000002900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006256 RMS 0.000001275 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 --- -0.04201 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04990 0.05000 0.05700 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12198 0.12766 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35716 0.39205 0.42879 Eigenvalues --- 0.49758 0.52288 0.57012 0.60769 0.63731 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.56796 -0.56794 0.24224 -0.24221 0.19985 D14 A31 A30 A24 R5 1 -0.19983 0.12036 0.10384 0.10381 0.09796 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59703 0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59706 0.00000 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47481 0.00000 0.00000 0.00003 0.00003 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47456 0.00000 0.00000 0.00028 0.00028 4.47484 R18 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A3 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09110 0.00000 0.00000 0.00004 0.00004 2.09115 A6 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A22 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.44610 0.00000 0.00000 0.00004 0.00004 1.44614 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.59444 0.00000 0.00000 -0.00004 -0.00004 1.59440 A27 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A28 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.44618 0.00000 0.00000 -0.00003 -0.00003 1.44614 A31 1.27901 0.00000 0.00000 -0.00001 -0.00001 1.27900 A32 1.86949 0.00000 0.00000 -0.00009 -0.00009 1.86940 A33 1.98233 0.00000 0.00000 0.00008 0.00008 1.98242 A34 1.86949 0.00000 0.00000 -0.00009 -0.00009 1.86940 A35 1.98236 0.00000 0.00000 0.00005 0.00005 1.98242 A36 2.24416 0.00000 0.00000 0.00003 0.00003 2.24419 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.96239 0.00000 0.00000 0.00006 0.00006 2.96244 D3 -2.96243 0.00000 0.00000 -0.00001 -0.00001 -2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98479 0.00000 0.00000 0.00004 0.00004 2.98483 D8 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D9 2.86159 0.00000 0.00000 -0.00002 -0.00002 2.86157 D10 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D11 -0.64284 0.00000 0.00000 -0.00006 -0.00006 -0.64290 D12 -0.09458 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D13 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D14 2.68417 0.00000 0.00000 -0.00009 -0.00009 2.68408 D15 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D16 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13341 D17 -2.98475 0.00000 0.00000 -0.00008 -0.00008 -2.98483 D18 0.17398 0.00000 0.00000 -0.00006 -0.00006 0.17392 D19 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D20 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64295 0.00000 0.00000 -0.00005 -0.00005 0.64290 D22 0.09452 0.00000 0.00000 0.00011 0.00011 0.09463 D23 2.16292 0.00000 0.00000 0.00006 0.00006 2.16298 D24 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D25 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12070 0.00000 0.00000 0.00002 0.00002 -3.12068 D27 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D34 3.13350 0.00000 0.00000 -0.00001 -0.00001 3.13348 D35 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D38 -2.68163 0.00000 0.00000 0.00012 0.00012 -2.68151 D39 1.02167 0.00000 0.00000 0.00008 0.00008 1.02176 D40 -3.06240 0.00000 0.00000 0.00007 0.00007 -3.06233 D41 1.41893 0.00000 0.00000 0.00014 0.00014 1.41907 D42 -1.16095 0.00000 0.00000 0.00011 0.00011 -1.16084 D43 1.28903 0.00000 0.00000 0.00005 0.00005 1.28909 D44 -0.51282 0.00000 0.00000 0.00013 0.00013 -0.51270 D45 -3.09271 0.00000 0.00000 0.00009 0.00009 -3.09261 D46 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D47 2.68163 0.00000 0.00000 -0.00011 -0.00011 2.68151 D48 -1.02165 0.00000 0.00000 -0.00011 -0.00011 -1.02176 D49 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D50 -1.41893 0.00000 0.00000 -0.00015 -0.00015 -1.41907 D51 1.16099 0.00000 0.00000 -0.00014 -0.00014 1.16084 D52 -1.28903 0.00000 0.00000 -0.00006 -0.00006 -1.28909 D53 0.51284 0.00000 0.00000 -0.00014 -0.00014 0.51270 D54 3.09275 0.00000 0.00000 -0.00014 -0.00014 3.09261 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-9.440621D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3832 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9782 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8114 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1431 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4118 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1938 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3515 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1531 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3259 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.8556 -DE/DX = 0.0 ! ! A25 A(2,8,14) 121.1928 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3547 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1528 -DE/DX = 0.0 ! ! A28 A(14,8,15) 113.3255 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7782 -DE/DX = 0.0 ! ! A30 A(15,8,19) 82.8598 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1142 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5794 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.114 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.581 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.735 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4517 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.016 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9572 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4482 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8322 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4189 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9279 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7917 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4504 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5318 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0138 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9684 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9599 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4493 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8384 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4154 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.926 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7863 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4887 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8028 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5357 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1727 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7191 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7198 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4887 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.536 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8028 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1725 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4073 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6462 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5375 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -175.4624 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 81.2987 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -66.5176 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 73.8562 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -29.3827 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -177.199 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 50.4068 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 153.6459 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -58.536 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4624 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.2985 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5197 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -73.8557 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 29.3834 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:17:20 2016.