Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8276. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.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 -0.65102 -0.73348 0.6557 C -0.651 0.733 0.65616 C -1.79669 1.41511 0.05941 C -2.84005 0.72557 -0.45671 C -2.84009 -0.72532 -0.4571 C -1.79676 -1.4152 0.05862 H -1.78007 2.50493 0.06202 H -3.70341 1.23146 -0.8879 H -3.7035 -1.23092 -0.88853 H -1.78021 -2.50502 0.06066 S 1.80942 0.00011 -0.38602 O 1.40768 0.00117 -1.75079 O 3.11815 -0.00044 0.17714 C 0.47534 -1.41934 1.0159 H 1.19551 -1.08031 1.75425 H 0.58415 -2.47774 0.80774 C 0.47536 1.41862 1.01687 H 0.58423 2.47714 0.80934 H 1.19547 1.07911 1.75506 Add virtual bond connecting atoms C14 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms H15 and S11 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms H19 and S11 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4608 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4227 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4248 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.4 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.4749 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.475 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0842 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0857 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8276 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1067 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.827 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1071 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3182 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5115 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9971 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4853 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.65 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6941 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6554 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6498 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6555 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6943 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5114 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.9969 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4855 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.6854 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.8181 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 139.454 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.7872 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 139.4213 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.2294 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 83.446 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 106.2464 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 83.4591 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 72.4902 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.3325 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 67.3333 calculate D2E/DX2 analytically ! ! A31 A(15,11,19) 51.7313 calculate D2E/DX2 analytically ! ! A32 A(1,14,11) 90.4216 calculate D2E/DX2 analytically ! ! A33 A(1,14,15) 124.6852 calculate D2E/DX2 analytically ! ! A34 A(1,14,16) 121.4594 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 114.1695 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6441 calculate D2E/DX2 analytically ! ! A37 A(2,17,11) 90.4197 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 121.4597 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 124.6841 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 114.1647 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.6455 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -170.2306 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 170.2222 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2158 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6729 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.3176 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.5712 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -46.5478 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 32.8017 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -165.5279 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.3312 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -157.3192 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 4.3512 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2216 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.666 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.3231 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.5645 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 46.5527 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 165.5257 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -32.8015 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.326 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -4.353 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 157.3198 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2527 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.9901 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6747 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0825 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0017 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7688 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7651 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2529 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6757 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.9896 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0818 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -57.7037 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 67.421 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) 153.4831 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -81.3922 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,1) 51.1435 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,16) 176.2683 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,1) 77.9689 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,16) -156.9063 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,2) 57.7429 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -67.3796 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,2) -153.461 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.4165 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,2) -51.1442 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -176.2666 calculate D2E/DX2 analytically ! ! D51 D(15,11,17,2) -77.9704 calculate D2E/DX2 analytically ! ! D52 D(15,11,17,18) 156.9072 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 -0.651023 -0.733478 0.655698 2 6 0 -0.651004 0.733000 0.656155 3 6 0 -1.796690 1.415114 0.059407 4 6 0 -2.840045 0.725568 -0.456711 5 6 0 -2.840091 -0.725320 -0.457101 6 6 0 -1.796763 -1.415204 0.058616 7 1 0 -1.780067 2.504929 0.062016 8 1 0 -3.703410 1.231457 -0.887903 9 1 0 -3.703501 -1.230923 -0.888534 10 1 0 -1.780208 -2.505021 0.060657 11 16 0 1.809421 0.000108 -0.386024 12 8 0 1.407678 0.001168 -1.750794 13 8 0 3.118148 -0.000438 0.177135 14 6 0 0.475337 -1.419335 1.015904 15 1 0 1.195514 -1.080314 1.754248 16 1 0 0.584154 -2.477738 0.807741 17 6 0 0.475359 1.418620 1.016871 18 1 0 0.584231 2.477142 0.809344 19 1 0 1.195466 1.079107 1.755055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466478 0.000000 3 C 2.506903 1.460816 0.000000 4 C 2.856236 2.455693 1.352938 0.000000 5 C 2.455689 2.856245 2.436580 1.450888 0.000000 6 C 1.460814 2.506910 2.830318 2.436576 1.352937 7 H 3.480586 2.183464 1.089945 2.135124 3.439134 8 H 3.944710 3.456842 2.136986 1.089610 2.181716 9 H 3.456838 3.944717 3.396473 2.181716 1.089608 10 H 2.183460 3.480589 3.920170 3.439132 2.135126 11 S 2.770761 2.770733 3.899319 4.706254 4.706300 12 O 3.251024 3.250716 3.942594 4.499173 4.499441 13 O 3.869499 3.869612 5.115983 6.035637 6.035588 14 C 1.367053 2.455730 3.756474 4.214376 3.693706 15 H 2.176421 2.811324 4.248874 4.943206 4.615430 16 H 2.142714 3.443462 4.624145 4.856454 4.049228 17 C 2.455750 1.367071 2.465554 3.693734 4.214413 18 H 3.443478 2.142733 2.712765 4.049268 4.856504 19 H 2.811329 2.176424 3.455593 4.615436 4.943209 6 7 8 9 10 6 C 0.000000 7 H 3.920170 0.000000 8 H 3.396471 2.494659 0.000000 9 H 2.136984 4.308101 2.462380 0.000000 10 H 1.089945 5.009950 4.308102 2.494663 0.000000 11 S 3.899407 4.399920 5.670927 5.671002 4.400072 12 O 3.943161 4.440362 5.327421 5.327822 4.441279 13 O 5.115854 5.502965 7.013239 7.013176 5.502762 14 C 2.465534 4.625646 5.302179 4.596202 2.679309 15 H 3.455581 4.956985 6.026998 5.568422 3.708499 16 H 2.712735 5.565305 5.917478 4.776597 2.479735 17 C 3.756508 2.679321 4.596227 5.302218 4.625677 18 H 4.624185 2.479753 4.776635 5.917532 5.565344 19 H 4.248874 3.708523 5.568431 6.026996 4.956974 11 12 13 14 15 11 S 0.000000 12 O 1.422672 0.000000 13 O 1.424751 2.577328 0.000000 14 C 2.400000 3.246799 3.114683 0.000000 15 H 2.474865 3.674226 2.711077 1.085699 0.000000 16 H 3.010992 3.656401 3.599417 1.084154 1.795113 17 C 2.400003 3.246284 3.114999 2.837955 2.703150 18 H 3.010929 3.655519 3.599837 3.903467 3.731220 19 H 2.474954 3.673957 2.711449 2.703173 2.159421 16 17 18 19 16 H 0.000000 17 C 3.903483 0.000000 18 H 4.954880 1.084154 0.000000 19 H 3.731253 1.085697 1.795127 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 -0.651023 0.733478 -0.655698 2 6 0 -0.651004 -0.733000 -0.656155 3 6 0 -1.796690 -1.415114 -0.059407 4 6 0 -2.840045 -0.725568 0.456711 5 6 0 -2.840091 0.725320 0.457101 6 6 0 -1.796763 1.415204 -0.058616 7 1 0 -1.780067 -2.504929 -0.062016 8 1 0 -3.703410 -1.231457 0.887903 9 1 0 -3.703501 1.230923 0.888534 10 1 0 -1.780208 2.505021 -0.060657 11 16 0 1.809421 -0.000108 0.386024 12 8 0 1.407678 -0.001168 1.750794 13 8 0 3.118148 0.000438 -0.177135 14 6 0 0.475337 1.419335 -1.015904 15 1 0 1.195514 1.080314 -1.754248 16 1 0 0.584154 2.477738 -0.807741 17 6 0 0.475359 -1.418620 -1.016871 18 1 0 0.584231 -2.477142 -0.809344 19 1 0 1.195466 -1.079107 -1.755055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767653 0.7025112 0.6576834 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 337.5454829748 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) = 0.368444981154E-02 A.U. after 19 cycles NFock= 18 Conv=0.70D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.27D-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 -- -1.17792 -1.10888 -1.09283 -1.03204 -0.99874 Alpha occ. eigenvalues -- -0.91166 -0.85769 -0.78184 -0.73639 -0.73066 Alpha occ. eigenvalues -- -0.64126 -0.62060 -0.60250 -0.55278 -0.55239 Alpha occ. eigenvalues -- -0.54174 -0.53768 -0.53235 -0.52075 -0.51073 Alpha occ. eigenvalues -- -0.48238 -0.46646 -0.44280 -0.43359 -0.43044 Alpha occ. eigenvalues -- -0.41486 -0.40135 -0.33009 -0.32982 Alpha virt. eigenvalues -- -0.05277 -0.01507 0.01751 0.02748 0.04342 Alpha virt. eigenvalues -- 0.08165 0.10361 0.12929 0.13317 0.14639 Alpha virt. eigenvalues -- 0.15851 0.17089 0.17718 0.18392 0.19703 Alpha virt. eigenvalues -- 0.19765 0.20253 0.20414 0.20836 0.21371 Alpha virt. eigenvalues -- 0.21489 0.21495 0.22086 0.29284 0.29741 Alpha virt. eigenvalues -- 0.30414 0.30737 0.34125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173467 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844205 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.709026 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631773 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.660914 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405661 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834288 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.405716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834282 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823656 Mulliken charges: 1 1 C 0.056098 2 C 0.056164 3 C -0.173471 4 C -0.124350 5 C -0.124359 6 C -0.173467 7 H 0.155799 8 H 0.150377 9 H 0.150377 10 H 0.155795 11 S 1.290974 12 O -0.631773 13 O -0.660914 14 C -0.405661 15 H 0.176351 16 H 0.165712 17 C -0.405716 18 H 0.165718 19 H 0.176344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056098 2 C 0.056164 3 C -0.017671 4 C 0.026027 5 C 0.026018 6 C -0.017672 11 S 1.290974 12 O -0.631773 13 O -0.660914 14 C -0.063599 17 C -0.063653 APT charges: 1 1 C 0.056098 2 C 0.056164 3 C -0.173471 4 C -0.124350 5 C -0.124359 6 C -0.173467 7 H 0.155799 8 H 0.150377 9 H 0.150377 10 H 0.155795 11 S 1.290974 12 O -0.631773 13 O -0.660914 14 C -0.405661 15 H 0.176351 16 H 0.165712 17 C -0.405716 18 H 0.165718 19 H 0.176344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056098 2 C 0.056164 3 C -0.017671 4 C 0.026027 5 C 0.026018 6 C -0.017672 11 S 1.290974 12 O -0.631773 13 O -0.660914 14 C -0.063599 17 C -0.063653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2714 Y= 0.0014 Z= -1.9196 Tot= 3.7930 N-N= 3.375454829748D+02 E-N=-6.032003678478D+02 KE=-3.433680886046D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.853 0.018 80.340 -30.992 -0.007 56.449 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 -0.000038227 -0.000088990 -0.000046471 2 6 -0.000026379 0.000101047 -0.000042772 3 6 -0.000066049 -0.000120502 0.000010458 4 6 0.000077829 0.000021960 0.000038929 5 6 0.000077165 -0.000020911 0.000039096 6 6 -0.000067641 0.000119520 0.000009841 7 1 0.000029533 0.000012673 -0.000006279 8 1 0.000007599 -0.000016874 0.000003295 9 1 0.000007091 0.000016622 0.000002773 10 1 0.000029386 -0.000012695 -0.000007137 11 16 0.005495289 0.000007610 -0.005661595 12 8 0.000015239 -0.000004477 0.000033834 13 8 -0.000092654 0.000001525 -0.000068137 14 6 -0.002702973 -0.002814131 0.002873433 15 1 -0.000036932 0.000012351 0.000008757 16 1 0.000021822 -0.000001512 -0.000032629 17 6 -0.002712445 0.002798739 0.002867958 18 1 0.000019882 0.000000445 -0.000030950 19 1 -0.000037534 -0.000012401 0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661595 RMS 0.001384445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003533942 RMS 0.000546120 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 --- -0.02413 0.00523 0.00594 0.00695 0.00823 Eigenvalues --- 0.00864 0.01057 0.01395 0.01496 0.01610 Eigenvalues --- 0.01733 0.01966 0.02022 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03013 0.03196 0.03511 Eigenvalues --- 0.03573 0.04283 0.06525 0.07902 0.10224 Eigenvalues --- 0.10353 0.10915 0.11042 0.11053 0.11465 Eigenvalues --- 0.14751 0.14852 0.15957 0.22827 0.23459 Eigenvalues --- 0.25900 0.26182 0.26981 0.27101 0.27504 Eigenvalues --- 0.27974 0.30266 0.36620 0.38640 0.42326 Eigenvalues --- 0.49895 0.52513 0.57253 0.61334 0.64346 Eigenvalues --- 0.70736 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D10 D13 1 0.51730 0.51726 0.30409 -0.30407 -0.24369 D24 R18 R16 A28 A19 1 0.24368 0.12659 0.12659 -0.10392 0.08358 RFO step: Lambda0=9.925068983D-04 Lambda=-2.46300196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02106811 RMS(Int)= 0.00054870 Iteration 2 RMS(Cart)= 0.00048478 RMS(Int)= 0.00018025 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00018024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77124 0.00063 0.00000 -0.01373 -0.01392 2.75732 R2 2.76054 -0.00010 0.00000 -0.00707 -0.00710 2.75344 R3 2.58336 0.00032 0.00000 0.01461 0.01455 2.59791 R4 2.76054 -0.00011 0.00000 -0.00707 -0.00710 2.75344 R5 2.58339 0.00030 0.00000 0.01457 0.01451 2.59790 R6 2.55668 -0.00008 0.00000 0.00390 0.00394 2.56062 R7 2.05970 0.00001 0.00000 -0.00012 -0.00012 2.05958 R8 2.74178 0.00000 0.00000 -0.00571 -0.00565 2.73613 R9 2.05906 -0.00002 0.00000 -0.00014 -0.00014 2.05893 R10 2.55668 -0.00008 0.00000 0.00391 0.00394 2.56062 R11 2.05906 -0.00001 0.00000 -0.00014 -0.00014 2.05893 R12 2.05970 0.00001 0.00000 -0.00012 -0.00012 2.05958 R13 2.68846 -0.00004 0.00000 0.00336 0.00336 2.69182 R14 2.69239 -0.00011 0.00000 0.00263 0.00263 2.69502 R15 4.53534 0.00353 0.00000 -0.07778 -0.07794 4.45740 R16 4.67682 0.00092 0.00000 0.00175 0.00191 4.67873 R17 4.53535 0.00353 0.00000 -0.07770 -0.07787 4.45748 R18 4.67699 0.00091 0.00000 0.00159 0.00174 4.67873 R19 2.05167 -0.00008 0.00000 0.00039 0.00054 2.05221 R20 2.04875 0.00001 0.00000 -0.00006 -0.00006 2.04869 R21 2.04875 0.00001 0.00000 -0.00006 -0.00006 2.04869 R22 2.05167 -0.00008 0.00000 0.00039 0.00054 2.05221 A1 2.05648 -0.00007 0.00000 0.00288 0.00296 2.05944 A2 2.09626 0.00006 0.00000 -0.00649 -0.00698 2.08928 A3 2.11740 0.00003 0.00000 0.00154 0.00188 2.11928 A4 2.05647 -0.00006 0.00000 0.00290 0.00297 2.05944 A5 2.09626 0.00007 0.00000 -0.00649 -0.00698 2.08928 A6 2.11740 0.00003 0.00000 0.00153 0.00187 2.11928 A7 2.12078 0.00000 0.00000 -0.00196 -0.00205 2.11873 A8 2.04198 -0.00002 0.00000 0.00274 0.00279 2.04477 A9 2.12032 0.00002 0.00000 -0.00081 -0.00077 2.11955 A10 2.10574 0.00007 0.00000 -0.00102 -0.00102 2.10472 A11 2.12396 -0.00002 0.00000 -0.00130 -0.00130 2.12266 A12 2.05347 -0.00005 0.00000 0.00232 0.00232 2.05579 A13 2.10574 0.00007 0.00000 -0.00102 -0.00101 2.10472 A14 2.05348 -0.00005 0.00000 0.00232 0.00231 2.05579 A15 2.12397 -0.00002 0.00000 -0.00130 -0.00130 2.12266 A16 2.12077 0.00000 0.00000 -0.00195 -0.00205 2.11873 A17 2.04198 -0.00002 0.00000 0.00274 0.00279 2.04477 A18 2.12032 0.00002 0.00000 -0.00082 -0.00077 2.11955 A19 2.26344 -0.00005 0.00000 -0.02400 -0.02402 2.23942 A20 1.98650 0.00005 0.00000 -0.00624 -0.00613 1.98036 A21 2.43393 -0.00016 0.00000 -0.00356 -0.00376 2.43017 A22 1.98596 0.00005 0.00000 -0.00559 -0.00547 1.98049 A23 2.43336 -0.00015 0.00000 -0.00288 -0.00307 2.43029 A24 1.85405 0.00020 0.00000 0.02040 0.02020 1.87425 A25 1.45641 0.00026 0.00000 0.02182 0.02179 1.47820 A26 1.85435 0.00020 0.00000 0.02008 0.01987 1.87422 A27 1.45664 0.00026 0.00000 0.02158 0.02154 1.47818 A28 1.26519 -0.00081 0.00000 0.01745 0.01712 1.28231 A29 1.17517 -0.00046 0.00000 0.01480 0.01494 1.19012 A30 1.17519 -0.00046 0.00000 0.01478 0.01493 1.19011 A31 0.90288 -0.00010 0.00000 0.01193 0.01261 0.91549 A32 1.57815 0.00067 0.00000 0.02026 0.02049 1.59864 A33 2.17617 0.00007 0.00000 -0.00890 -0.00958 2.16659 A34 2.11987 0.00009 0.00000 -0.00547 -0.00546 2.11441 A35 1.99263 -0.00022 0.00000 -0.01828 -0.01840 1.97424 A36 1.94856 0.00001 0.00000 0.00192 0.00155 1.95010 A37 1.57812 0.00067 0.00000 0.02028 0.02051 1.59863 A38 2.11987 0.00009 0.00000 -0.00548 -0.00546 2.11441 A39 2.17615 0.00007 0.00000 -0.00887 -0.00955 2.16660 A40 1.99255 -0.00022 0.00000 -0.01817 -0.01828 1.97427 A41 1.94858 0.00001 0.00000 0.00190 0.00152 1.95010 D1 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D2 -2.97108 -0.00019 0.00000 0.01330 0.01316 -2.95792 D3 2.97094 0.00019 0.00000 -0.01313 -0.01299 2.95794 D4 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D5 -0.02122 0.00006 0.00000 -0.00467 -0.00468 -0.02590 D6 3.13588 0.00005 0.00000 -0.00255 -0.00256 3.13332 D7 -2.99006 -0.00014 0.00000 0.00954 0.00955 -2.98051 D8 0.16705 -0.00015 0.00000 0.01166 0.01167 0.17872 D9 -0.81241 0.00006 0.00000 0.02384 0.02371 -0.78870 D10 0.57250 -0.00087 0.00000 0.08379 0.08350 0.65600 D11 -2.88901 -0.00017 0.00000 0.03384 0.03373 -2.85527 D12 2.15254 0.00025 0.00000 0.01025 0.01024 2.16277 D13 -2.74574 -0.00069 0.00000 0.07020 0.07002 -2.67571 D14 0.07594 0.00002 0.00000 0.02025 0.02025 0.09620 D15 0.02132 -0.00006 0.00000 0.00455 0.00456 0.02588 D16 -3.13576 -0.00005 0.00000 0.00241 0.00242 -3.13334 D17 2.99015 0.00014 0.00000 -0.00966 -0.00966 2.98049 D18 -0.16693 0.00015 0.00000 -0.01179 -0.01180 -0.17873 D19 0.81250 -0.00006 0.00000 -0.02396 -0.02383 0.78867 D20 2.88897 0.00017 0.00000 -0.03381 -0.03370 2.85527 D21 -0.57249 0.00087 0.00000 -0.08378 -0.08349 -0.65598 D22 -2.15244 -0.00025 0.00000 -0.01038 -0.01036 -2.16281 D23 -0.07597 -0.00001 0.00000 -0.02022 -0.02023 -0.09620 D24 2.74575 0.00069 0.00000 -0.07019 -0.07002 2.67573 D25 -0.02186 0.00006 0.00000 -0.00469 -0.00469 -0.02655 D26 3.12397 0.00002 0.00000 -0.00380 -0.00380 3.12016 D27 3.13592 0.00005 0.00000 -0.00249 -0.00249 3.13342 D28 -0.00144 0.00001 0.00000 -0.00160 -0.00160 -0.00304 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 -3.13756 -0.00003 0.00000 0.00090 0.00090 -3.13665 D31 3.13749 0.00003 0.00000 -0.00083 -0.00083 3.13666 D32 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D33 0.02187 -0.00006 0.00000 0.00469 0.00469 0.02656 D34 -3.13593 -0.00005 0.00000 0.00251 0.00251 -3.13342 D35 -3.12396 -0.00002 0.00000 0.00379 0.00379 -3.12016 D36 0.00143 -0.00001 0.00000 0.00161 0.00161 0.00304 D37 -1.00712 -0.00025 0.00000 -0.01669 -0.01668 -1.02380 D38 1.17672 0.00016 0.00000 -0.01766 -0.01774 1.15898 D39 2.67878 -0.00050 0.00000 0.00477 0.00495 2.68374 D40 -1.42056 -0.00010 0.00000 0.00380 0.00389 -1.41668 D41 0.89262 -0.00048 0.00000 -0.01549 -0.01553 0.87709 D42 3.07646 -0.00008 0.00000 -0.01646 -0.01660 3.05987 D43 1.36081 -0.00052 0.00000 -0.01593 -0.01611 1.34471 D44 -2.73853 -0.00011 0.00000 -0.01691 -0.01717 -2.75570 D45 1.00780 0.00024 0.00000 0.01585 0.01584 1.02364 D46 -1.17600 -0.00016 0.00000 0.01678 0.01686 -1.15914 D47 -2.67840 0.00050 0.00000 -0.00519 -0.00537 -2.68377 D48 1.42099 0.00010 0.00000 -0.00426 -0.00435 1.41664 D49 -0.89263 0.00048 0.00000 0.01550 0.01555 -0.87709 D50 -3.07643 0.00008 0.00000 0.01643 0.01657 -3.05987 D51 -1.36084 0.00052 0.00000 0.01596 0.01613 -1.34471 D52 2.73855 0.00011 0.00000 0.01689 0.01715 2.75570 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.098262 0.001800 NO RMS Displacement 0.021087 0.001200 NO Predicted change in Energy= 3.913249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656172 -0.729771 0.649322 2 6 0 -0.656169 0.729342 0.649812 3 6 0 -1.799433 1.413529 0.060022 4 6 0 -2.849346 0.724109 -0.448372 5 6 0 -2.849343 -0.723790 -0.448869 6 6 0 -1.799430 -1.413556 0.059056 7 1 0 -1.781567 2.503264 0.060605 8 1 0 -3.714874 1.232199 -0.872395 9 1 0 -3.714868 -1.231591 -0.873245 10 1 0 -1.781561 -2.503291 0.058890 11 16 0 1.812931 0.000073 -0.353218 12 8 0 1.428364 0.000384 -1.724776 13 8 0 3.129118 -0.000086 0.195906 14 6 0 0.487083 -1.411167 0.993723 15 1 0 1.173610 -1.094752 1.773419 16 1 0 0.606712 -2.462059 0.755743 17 6 0 0.487091 1.410500 0.994658 18 1 0 0.606724 2.461550 0.757380 19 1 0 1.173636 1.093554 1.774119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459112 0.000000 3 C 2.499611 1.457058 0.000000 4 C 2.851089 2.452766 1.355021 0.000000 5 C 2.452766 2.851089 2.435039 1.447899 0.000000 6 C 1.457057 2.499610 2.827086 2.435040 1.355021 7 H 3.473559 2.181854 1.089881 2.136493 3.437090 8 H 3.939619 3.453354 2.138036 1.089536 2.180461 9 H 3.453354 3.939619 3.396548 2.180461 1.089536 10 H 2.181854 3.473559 3.916861 3.437090 2.136493 11 S 2.763010 2.763034 3.900999 4.719121 4.719102 12 O 3.242647 3.242734 3.949829 4.522365 4.522294 13 O 3.881552 3.881558 5.129072 6.056532 6.056524 14 C 1.374753 2.450934 3.752181 4.215542 3.699365 15 H 2.178281 2.817428 4.250433 4.942548 4.610892 16 H 2.146398 3.433821 4.614514 4.852411 4.051788 17 C 2.450932 1.374751 2.470171 3.699362 4.215538 18 H 3.433818 2.146396 2.715556 4.051784 4.852404 19 H 2.817424 2.178280 3.446688 4.610894 4.942548 6 7 8 9 10 6 C 0.000000 7 H 3.916861 0.000000 8 H 3.396549 2.494749 0.000000 9 H 2.138036 4.308001 2.463790 0.000000 10 H 1.089881 5.006555 4.308001 2.494749 0.000000 11 S 3.900957 4.399730 5.687205 5.687176 4.399663 12 O 3.949676 4.444733 5.356940 5.356836 4.444488 13 O 5.129056 5.513610 7.035624 7.035611 5.513581 14 C 2.470172 4.619551 5.303416 4.601544 2.685776 15 H 3.446686 4.961100 6.025969 5.560644 3.695487 16 H 2.715557 5.553514 5.913922 4.779508 2.488202 17 C 3.752176 2.685777 4.601542 5.303411 4.619546 18 H 4.614508 2.488206 4.779506 5.913914 5.553507 19 H 4.250432 3.695489 5.560647 6.025970 4.961098 11 12 13 14 15 11 S 0.000000 12 O 1.424452 0.000000 13 O 1.426144 2.565460 0.000000 14 C 2.358754 3.204485 3.099679 0.000000 15 H 2.475875 3.674451 2.740593 1.085985 0.000000 16 H 2.957507 3.590503 3.568930 1.084121 1.796264 17 C 2.358797 3.204644 3.099687 2.821667 2.711837 18 H 2.957572 3.590756 3.568946 3.881766 3.741788 19 H 2.475876 3.674531 2.740568 2.711826 2.188306 16 17 18 19 16 H 0.000000 17 C 3.881765 0.000000 18 H 4.923609 1.084121 0.000000 19 H 3.741774 1.085983 1.796263 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 -0.656195 0.729486 -0.645235 2 6 0 -0.656219 -0.729626 -0.645113 3 6 0 -1.801747 -1.413545 -0.059419 4 6 0 -2.853586 -0.723892 0.444661 5 6 0 -2.853556 0.724007 0.444551 6 6 0 -1.801691 1.413541 -0.059639 7 1 0 -1.783902 -2.503280 -0.059477 8 1 0 -3.720742 -1.231787 0.865579 9 1 0 -3.720689 1.232002 0.865396 10 1 0 -1.783801 2.503275 -0.059861 11 16 0 1.809035 0.000017 0.367060 12 8 0 1.419218 0.000288 1.737135 13 8 0 3.127316 -0.000079 -0.177019 14 6 0 0.488385 1.410717 -0.985541 15 1 0 1.177886 1.093962 -1.762468 16 1 0 0.607122 2.461706 -0.747544 17 6 0 0.488339 -1.410950 -0.985292 18 1 0 0.607041 -2.461903 -0.747117 19 1 0 1.177871 -1.094344 -1.762251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118673 0.7016693 0.6547664 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 337.8184255876 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000112 0.000008 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) = 0.398204670591E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.001265899 0.000981125 -0.000548213 2 6 -0.001265784 -0.000981320 -0.000549164 3 6 0.000435976 -0.000014251 0.000376883 4 6 -0.000237082 -0.000503728 -0.000099511 5 6 -0.000237018 0.000503850 -0.000099188 6 6 0.000435907 0.000013989 0.000377230 7 1 0.000005598 -0.000008880 -0.000007769 8 1 0.000012403 -0.000007010 -0.000007534 9 1 0.000012389 0.000007003 -0.000007550 10 1 0.000005585 0.000008868 -0.000007753 11 16 -0.001125985 -0.000001953 0.000841679 12 8 0.000086539 0.000001465 0.000150871 13 8 -0.000149899 0.000000222 -0.000020038 14 6 0.001860260 -0.000114202 -0.000494046 15 1 -0.000164713 -0.000061731 0.000253294 16 1 -0.000051882 -0.000038149 0.000041085 17 6 0.001859379 0.000115231 -0.000494788 18 1 -0.000051606 0.000038056 0.000040993 19 1 -0.000164169 0.000061416 0.000253520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860260 RMS 0.000541312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190210 RMS 0.000223751 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 --- -0.03312 0.00523 0.00594 0.00697 0.00822 Eigenvalues --- 0.00864 0.01057 0.01394 0.01601 0.01610 Eigenvalues --- 0.01732 0.01966 0.02035 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03013 0.03190 0.03510 Eigenvalues --- 0.03594 0.04325 0.06519 0.07890 0.10211 Eigenvalues --- 0.10354 0.10915 0.11041 0.11052 0.11461 Eigenvalues --- 0.14750 0.14851 0.15954 0.22820 0.23451 Eigenvalues --- 0.25899 0.26182 0.26975 0.27099 0.27503 Eigenvalues --- 0.27974 0.30255 0.36514 0.38639 0.42324 Eigenvalues --- 0.49895 0.52508 0.57249 0.61214 0.64345 Eigenvalues --- 0.70732 Eigenvectors required to have negative eigenvalues: R15 R17 D10 D21 D24 1 0.52214 0.52214 -0.30018 0.30018 0.24718 D13 R18 R16 A28 R3 1 -0.24718 0.11413 0.11408 -0.10676 -0.08529 RFO step: Lambda0=6.785883214D-05 Lambda=-2.02396390D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411892 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75732 -0.00059 0.00000 0.00168 0.00167 2.75899 R2 2.75344 -0.00033 0.00000 0.00059 0.00059 2.75403 R3 2.59791 0.00119 0.00000 -0.00114 -0.00114 2.59677 R4 2.75344 -0.00033 0.00000 0.00059 0.00058 2.75403 R5 2.59790 0.00119 0.00000 -0.00113 -0.00113 2.59677 R6 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00043 0.00000 0.00022 0.00022 2.73635 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00026 0.00000 -0.00027 -0.00027 2.56035 R11 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69065 R14 2.69502 -0.00015 0.00000 -0.00095 -0.00095 2.69407 R15 4.45740 -0.00073 0.00000 0.02080 0.02080 4.47820 R16 4.67873 -0.00004 0.00000 0.00793 0.00793 4.68665 R17 4.45748 -0.00073 0.00000 0.02070 0.02070 4.47818 R18 4.67873 -0.00004 0.00000 0.00792 0.00793 4.68665 R19 2.05221 0.00003 0.00000 -0.00021 -0.00021 2.05201 R20 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R21 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R22 2.05221 0.00003 0.00000 -0.00021 -0.00020 2.05201 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08928 -0.00006 0.00000 0.00224 0.00222 2.09150 A3 2.11928 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A4 2.05944 0.00007 0.00000 -0.00043 -0.00042 2.05902 A5 2.08928 -0.00006 0.00000 0.00225 0.00222 2.09150 A6 2.11928 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A7 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A8 2.04477 -0.00001 0.00000 -0.00031 -0.00031 2.04447 A9 2.11955 0.00000 0.00000 -0.00008 -0.00007 2.11947 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A17 2.04477 -0.00001 0.00000 -0.00031 -0.00031 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11947 A19 2.23942 0.00002 0.00000 0.00572 0.00572 2.24513 A20 1.98036 0.00001 0.00000 0.00277 0.00277 1.98313 A21 2.43017 0.00004 0.00000 0.00160 0.00160 2.43177 A22 1.98049 0.00001 0.00000 0.00261 0.00261 1.98310 A23 2.43029 0.00004 0.00000 0.00144 0.00144 2.43173 A24 1.87425 -0.00012 0.00000 -0.00611 -0.00612 1.86813 A25 1.47820 -0.00008 0.00000 -0.00579 -0.00580 1.47240 A26 1.87422 -0.00012 0.00000 -0.00608 -0.00609 1.86813 A27 1.47818 -0.00008 0.00000 -0.00577 -0.00578 1.47240 A28 1.28231 0.00034 0.00000 -0.00396 -0.00397 1.27834 A29 1.19012 0.00016 0.00000 -0.00419 -0.00419 1.18593 A30 1.19011 0.00016 0.00000 -0.00419 -0.00418 1.18593 A31 0.91549 0.00003 0.00000 -0.00367 -0.00365 0.91184 A32 1.59864 -0.00018 0.00000 -0.00506 -0.00505 1.59359 A33 2.16659 -0.00018 0.00000 0.00039 0.00037 2.16696 A34 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A35 1.97424 0.00014 0.00000 0.00441 0.00440 1.97864 A36 1.95010 0.00011 0.00000 0.00093 0.00092 1.95103 A37 1.59863 -0.00018 0.00000 -0.00504 -0.00504 1.59359 A38 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A39 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A40 1.97427 0.00014 0.00000 0.00437 0.00436 1.97863 A41 1.95010 0.00011 0.00000 0.00093 0.00092 1.95103 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.95792 0.00001 0.00000 -0.00534 -0.00535 -2.96326 D3 2.95794 -0.00001 0.00000 0.00530 0.00531 2.96326 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02590 0.00000 0.00000 0.00061 0.00061 -0.02529 D6 3.13332 -0.00001 0.00000 0.00008 0.00007 3.13340 D7 -2.98051 0.00001 0.00000 -0.00516 -0.00516 -2.98567 D8 0.17872 0.00000 0.00000 -0.00569 -0.00569 0.17302 D9 -0.78870 0.00004 0.00000 -0.00540 -0.00540 -0.79410 D10 0.65600 0.00031 0.00000 -0.01554 -0.01555 0.64045 D11 -2.85527 0.00000 0.00000 -0.00757 -0.00758 -2.86286 D12 2.16277 0.00003 0.00000 0.00018 0.00018 2.16295 D13 -2.67571 0.00030 0.00000 -0.00997 -0.00997 -2.68568 D14 0.09620 0.00000 0.00000 -0.00200 -0.00200 0.09420 D15 0.02588 0.00000 0.00000 -0.00058 -0.00058 0.02530 D16 -3.13334 0.00001 0.00000 -0.00005 -0.00005 -3.13339 D17 2.98049 -0.00001 0.00000 0.00518 0.00518 2.98567 D18 -0.17873 0.00000 0.00000 0.00572 0.00571 -0.17302 D19 0.78867 -0.00004 0.00000 0.00544 0.00545 0.79411 D20 2.85527 0.00000 0.00000 0.00758 0.00758 2.86285 D21 -0.65598 -0.00031 0.00000 0.01552 0.01553 -0.64045 D22 -2.16281 -0.00003 0.00000 -0.00014 -0.00014 -2.16294 D23 -0.09620 0.00000 0.00000 0.00200 0.00200 -0.09420 D24 2.67573 -0.00030 0.00000 0.00995 0.00995 2.68568 D25 -0.02655 0.00000 0.00000 0.00060 0.00060 -0.02595 D26 3.12016 0.00001 0.00000 0.00057 0.00057 3.12074 D27 3.13342 -0.00001 0.00000 0.00005 0.00005 3.13347 D28 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13665 0.00001 0.00000 -0.00003 -0.00003 -3.13669 D31 3.13666 -0.00001 0.00000 0.00002 0.00002 3.13668 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02656 0.00000 0.00000 -0.00060 -0.00060 0.02595 D34 -3.13342 0.00001 0.00000 -0.00005 -0.00005 -3.13347 D35 -3.12016 -0.00001 0.00000 -0.00058 -0.00058 -3.12074 D36 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D37 -1.02380 0.00002 0.00000 0.00215 0.00215 -1.02165 D38 1.15898 -0.00005 0.00000 0.00196 0.00196 1.16094 D39 2.68374 0.00013 0.00000 -0.00296 -0.00294 2.68080 D40 -1.41668 0.00006 0.00000 -0.00314 -0.00313 -1.41981 D41 0.87709 0.00014 0.00000 0.00315 0.00315 0.88024 D42 3.05987 0.00007 0.00000 0.00297 0.00295 3.06282 D43 1.34471 0.00010 0.00000 0.00249 0.00249 1.34719 D44 -2.75570 0.00002 0.00000 0.00230 0.00229 -2.75341 D45 1.02364 -0.00002 0.00000 -0.00195 -0.00195 1.02169 D46 -1.15914 0.00006 0.00000 -0.00176 -0.00175 -1.16089 D47 -2.68377 -0.00013 0.00000 0.00299 0.00297 -2.68080 D48 1.41664 -0.00006 0.00000 0.00318 0.00317 1.41981 D49 -0.87709 -0.00014 0.00000 -0.00316 -0.00315 -0.88024 D50 -3.05987 -0.00007 0.00000 -0.00296 -0.00295 -3.06282 D51 -1.34471 -0.00010 0.00000 -0.00249 -0.00249 -1.34719 D52 2.75570 -0.00002 0.00000 -0.00230 -0.00229 2.75341 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.019569 0.001800 NO RMS Displacement 0.004120 0.001200 NO Predicted change in Energy= 2.387815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654718 -0.730225 0.648342 2 6 0 -0.654703 0.729770 0.648817 3 6 0 -1.798810 1.413561 0.059437 4 6 0 -2.848591 0.724160 -0.448873 5 6 0 -2.848607 -0.723856 -0.449342 6 6 0 -1.798840 -1.413609 0.058520 7 1 0 -1.781071 2.503312 0.059980 8 1 0 -3.714187 1.232115 -0.872911 9 1 0 -3.714214 -1.231518 -0.873708 10 1 0 -1.781125 -2.503360 0.058358 11 16 0 1.814922 0.000090 -0.361614 12 8 0 1.430160 0.000583 -1.732474 13 8 0 3.127631 -0.000103 0.194482 14 6 0 0.484940 -1.413981 0.997546 15 1 0 1.175889 -1.092554 1.771109 16 1 0 0.601455 -2.466545 0.766098 17 6 0 0.484967 1.413277 0.998472 18 1 0 0.601503 2.465989 0.767710 19 1 0 1.175904 1.091334 1.771831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459995 0.000000 3 C 2.500314 1.457367 0.000000 4 C 2.851700 2.453181 1.354877 0.000000 5 C 2.453181 2.851700 2.435052 1.448015 0.000000 6 C 1.457367 2.500315 2.827170 2.435052 1.354877 7 H 3.474276 2.181945 1.089895 2.136331 3.437099 8 H 3.940221 3.453758 2.137958 1.089534 2.180473 9 H 3.453759 3.940221 3.396465 2.180473 1.089534 10 H 2.181945 3.474277 3.916961 3.437099 2.136331 11 S 2.766314 2.766307 3.903107 4.720195 4.720201 12 O 3.247934 3.247910 3.953947 4.525362 4.525382 13 O 3.878818 3.878813 5.127036 6.054229 6.054234 14 C 1.374149 2.452767 3.753739 4.216183 3.698958 15 H 2.177845 2.816287 4.249620 4.942186 4.611171 16 H 2.146309 3.436294 4.616910 4.853820 4.051812 17 C 2.452768 1.374150 2.469296 3.698959 4.216185 18 H 3.436295 2.146310 2.714914 4.051813 4.853821 19 H 2.816288 2.177845 3.447470 4.611171 4.942186 6 7 8 9 10 6 C 0.000000 7 H 3.916961 0.000000 8 H 3.396464 2.494627 0.000000 9 H 2.137958 4.307872 2.463633 0.000000 10 H 1.089895 5.006672 4.307872 2.494627 0.000000 11 S 3.903118 4.401707 5.687737 5.687745 4.401726 12 O 3.953990 4.448432 5.359088 5.359117 4.448501 13 O 5.127046 5.511853 7.033361 7.033367 5.511870 14 C 2.469296 4.621582 5.304065 4.600846 2.684003 15 H 3.447470 4.960023 6.025593 5.561247 3.697001 16 H 2.714914 5.556483 5.915336 4.779043 2.485747 17 C 3.753741 2.684002 4.600846 5.304066 4.621583 18 H 4.616912 2.485746 4.779044 5.915338 5.556485 19 H 4.249621 3.697000 5.561247 6.025593 4.960024 11 12 13 14 15 11 S 0.000000 12 O 1.423832 0.000000 13 O 1.425640 2.567989 0.000000 14 C 2.369761 3.216744 3.102866 0.000000 15 H 2.480070 3.678953 2.736513 1.085875 0.000000 16 H 2.971284 3.607816 3.576542 1.083990 1.796628 17 C 2.369750 3.216700 3.102856 2.827259 2.711740 18 H 2.971265 3.607745 3.576524 3.888519 3.741652 19 H 2.480070 3.678932 2.736513 2.711744 2.183889 16 17 18 19 16 H 0.000000 17 C 3.888520 0.000000 18 H 4.932535 1.083990 0.000000 19 H 3.741657 1.085875 1.796628 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 -0.656016 0.730017 -0.645280 2 6 0 -0.656007 -0.729978 -0.645314 3 6 0 -1.801616 -1.413585 -0.058644 4 6 0 -2.852686 -0.724026 0.446779 5 6 0 -2.852696 0.723990 0.446809 6 6 0 -1.801635 1.413584 -0.058583 7 1 0 -1.783881 -2.503336 -0.058812 8 1 0 -3.719362 -1.231849 0.868763 9 1 0 -3.719380 1.231784 0.868814 10 1 0 -1.783914 2.503336 -0.058706 11 16 0 1.811038 -0.000002 0.371189 12 8 0 1.422783 -0.000078 1.741064 13 8 0 3.125160 0.000017 -0.181560 14 6 0 0.484532 1.413663 -0.991785 15 1 0 1.177448 1.091999 -1.763487 16 1 0 0.600461 2.466297 -0.760360 17 6 0 0.484547 -1.413595 -0.991855 18 1 0 0.600489 -2.466238 -0.760478 19 1 0 1.177454 -1.091889 -1.763548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039264 0.7010195 0.6546293 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 337.6914652284 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000331 -0.000005 Ang= -0.04 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) = 0.400101087951E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000195937 -0.000161988 0.000083153 2 6 0.000195902 0.000162111 0.000083334 3 6 -0.000073282 0.000007392 -0.000061705 4 6 0.000037042 0.000081982 0.000013848 5 6 0.000037027 -0.000082005 0.000013803 6 6 -0.000073276 -0.000007357 -0.000061816 7 1 -0.000000765 0.000001359 0.000001472 8 1 -0.000002257 0.000000920 0.000001210 9 1 -0.000002256 -0.000000917 0.000001220 10 1 -0.000000767 -0.000001356 0.000001479 11 16 0.000226411 0.000000679 -0.000153288 12 8 -0.000021438 -0.000000420 -0.000022088 13 8 0.000030318 -0.000000163 -0.000002104 14 6 -0.000323061 -0.000010258 0.000111626 15 1 0.000036298 0.000014090 -0.000051107 16 1 0.000012482 0.000008237 -0.000009810 17 6 -0.000322858 0.000009881 0.000111645 18 1 0.000012377 -0.000008153 -0.000009723 19 1 0.000036165 -0.000014034 -0.000051148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323061 RMS 0.000093421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176211 RMS 0.000037995 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 --- -0.04074 0.00523 0.00594 0.00700 0.00829 Eigenvalues --- 0.00864 0.01057 0.01394 0.01591 0.01610 Eigenvalues --- 0.01738 0.01966 0.02112 0.02226 0.02305 Eigenvalues --- 0.02550 0.02864 0.03020 0.03204 0.03510 Eigenvalues --- 0.03611 0.04359 0.06521 0.07894 0.10245 Eigenvalues --- 0.10354 0.10915 0.11041 0.11053 0.11463 Eigenvalues --- 0.14751 0.14852 0.15956 0.22822 0.23453 Eigenvalues --- 0.25899 0.26182 0.26976 0.27099 0.27503 Eigenvalues --- 0.27974 0.30254 0.36503 0.38639 0.42323 Eigenvalues --- 0.49895 0.52507 0.57251 0.61194 0.64345 Eigenvalues --- 0.70731 Eigenvectors required to have negative eigenvalues: R15 R17 D10 D21 D13 1 0.52559 0.52553 -0.29746 0.29741 -0.24567 D24 R18 R16 A28 R3 1 0.24564 0.11067 0.11062 -0.10973 -0.09182 RFO step: Lambda0=2.025250084D-06 Lambda=-6.21379533D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067567 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R3 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R4 2.75403 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R14 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R15 4.47820 0.00015 0.00000 -0.00326 -0.00326 4.47494 R16 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R17 4.47818 0.00015 0.00000 -0.00324 -0.00324 4.47494 R18 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R19 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R20 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R21 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R22 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 A1 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A2 2.09150 0.00001 0.00000 -0.00035 -0.00035 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09150 0.00001 0.00000 -0.00035 -0.00035 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 A20 1.98313 -0.00001 0.00000 -0.00072 -0.00072 1.98241 A21 2.43177 -0.00001 0.00000 -0.00052 -0.00052 2.43125 A22 1.98310 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A23 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A24 1.86813 0.00002 0.00000 0.00125 0.00125 1.86938 A25 1.47240 0.00002 0.00000 0.00124 0.00124 1.47364 A26 1.86813 0.00002 0.00000 0.00126 0.00126 1.86938 A27 1.47240 0.00002 0.00000 0.00124 0.00124 1.47364 A28 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A29 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A30 1.18593 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A32 1.59359 0.00004 0.00000 0.00079 0.00079 1.59438 A33 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A34 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A35 1.97864 -0.00003 0.00000 -0.00072 -0.00072 1.97792 A36 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A37 1.59359 0.00004 0.00000 0.00079 0.00079 1.59438 A38 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A39 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A40 1.97863 -0.00003 0.00000 -0.00071 -0.00071 1.97792 A41 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96326 0.00000 0.00000 0.00079 0.00079 -2.96248 D3 2.96326 0.00000 0.00000 -0.00078 -0.00078 2.96248 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D7 -2.98567 0.00000 0.00000 0.00080 0.00080 -2.98487 D8 0.17302 0.00000 0.00000 0.00086 0.00086 0.17388 D9 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D10 0.64045 -0.00006 0.00000 0.00237 0.00237 0.64282 D11 -2.86286 0.00000 0.00000 0.00123 0.00123 -2.86162 D12 2.16295 0.00000 0.00000 0.00003 0.00003 2.16299 D13 -2.68568 -0.00006 0.00000 0.00155 0.00155 -2.68413 D14 0.09420 0.00000 0.00000 0.00041 0.00041 0.09461 D15 0.02530 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D17 2.98567 0.00000 0.00000 -0.00080 -0.00080 2.98487 D18 -0.17302 0.00000 0.00000 -0.00086 -0.00086 -0.17388 D19 0.79411 0.00000 0.00000 -0.00086 -0.00086 0.79325 D20 2.86285 0.00000 0.00000 -0.00123 -0.00123 2.86162 D21 -0.64045 0.00006 0.00000 -0.00237 -0.00237 -0.64282 D22 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D23 -0.09420 0.00000 0.00000 -0.00041 -0.00041 -0.09461 D24 2.68568 0.00006 0.00000 -0.00155 -0.00155 2.68413 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -1.02165 0.00000 0.00000 -0.00009 -0.00009 -1.02173 D38 1.16094 0.00001 0.00000 -0.00007 -0.00007 1.16087 D39 2.68080 -0.00002 0.00000 0.00071 0.00071 2.68151 D40 -1.41981 -0.00001 0.00000 0.00073 0.00073 -1.41907 D41 0.88024 -0.00003 0.00000 -0.00049 -0.00050 0.87974 D42 3.06282 -0.00001 0.00000 -0.00047 -0.00047 3.06235 D43 1.34719 -0.00002 0.00000 -0.00039 -0.00039 1.34681 D44 -2.75341 0.00000 0.00000 -0.00036 -0.00036 -2.75377 D45 1.02169 0.00000 0.00000 0.00005 0.00005 1.02173 D46 -1.16089 -0.00001 0.00000 0.00002 0.00002 -1.16087 D47 -2.68080 0.00002 0.00000 -0.00071 -0.00071 -2.68151 D48 1.41981 0.00001 0.00000 -0.00073 -0.00073 1.41908 D49 -0.88024 0.00003 0.00000 0.00050 0.00050 -0.87974 D50 -3.06282 0.00001 0.00000 0.00047 0.00047 -3.06235 D51 -1.34719 0.00002 0.00000 0.00039 0.00039 -1.34681 D52 2.75341 0.00000 0.00000 0.00036 0.00036 2.75377 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003036 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy= 7.019847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654961 -0.730147 0.648477 2 6 0 -0.654950 0.729699 0.648956 3 6 0 -1.798912 1.413558 0.059525 4 6 0 -2.848701 0.724146 -0.448843 5 6 0 -2.848712 -0.723838 -0.449318 6 6 0 -1.798934 -1.413601 0.058597 7 1 0 -1.781163 2.503305 0.060090 8 1 0 -3.714273 1.232127 -0.872900 9 1 0 -3.714293 -1.231528 -0.873708 10 1 0 -1.781203 -2.503348 0.058447 11 16 0 1.814679 0.000088 -0.360175 12 8 0 1.429519 0.000540 -1.731025 13 8 0 3.128113 -0.000106 0.194397 14 6 0 0.485278 -1.413555 0.996993 15 1 0 1.175522 -1.092871 1.771514 16 1 0 0.602311 -2.465844 0.764492 17 6 0 0.485300 1.412861 0.997920 18 1 0 0.602349 2.465300 0.766111 19 1 0 1.175539 1.091658 1.772231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 S 2.765817 2.765817 3.902831 4.720089 4.720089 12 O 3.246689 3.246690 3.952905 4.524462 4.524462 13 O 3.879536 3.879537 5.127594 6.054800 6.054800 14 C 1.374284 2.452507 3.753524 4.216115 3.699056 15 H 2.177946 2.816474 4.249747 4.942257 4.611154 16 H 2.146355 3.435921 4.616559 4.853628 4.051849 17 C 2.452507 1.374284 2.469456 3.699056 4.216115 18 H 3.435921 2.146355 2.715047 4.051849 4.853628 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 S 3.902831 4.401455 5.687717 5.687717 4.401455 12 O 3.952904 4.447517 5.358337 5.358337 4.447516 13 O 5.127593 5.512359 7.033902 7.033901 5.512358 14 C 2.469456 4.621292 5.303995 4.600983 2.684297 15 H 3.447367 4.960186 6.025664 5.561178 3.696791 16 H 2.715047 5.556040 5.915145 4.779153 2.486170 17 C 3.753524 2.684297 4.600983 5.303995 4.621292 18 H 4.616559 2.486170 4.779153 5.915145 5.556040 19 H 4.249747 3.696791 5.561179 6.025664 4.960186 11 12 13 14 15 11 S 0.000000 12 O 1.423931 0.000000 13 O 1.425713 2.567581 0.000000 14 C 2.368037 3.214551 3.102673 0.000000 15 H 2.479350 3.678021 2.737526 1.085890 0.000000 16 H 2.969096 3.604848 3.575549 1.084004 1.796585 17 C 2.368037 3.214552 3.102674 2.826417 2.711742 18 H 2.969097 3.604849 3.575551 3.887484 3.741651 19 H 2.479350 3.678022 2.737527 2.711742 2.184529 16 17 18 19 16 H 0.000000 17 C 3.887484 0.000000 18 H 4.931145 1.084004 0.000000 19 H 3.741651 1.085890 1.796585 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 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801644 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852832 0.723993 0.446447 6 6 0 -1.801644 1.413580 -0.058781 7 1 0 -1.783904 -2.503327 -0.058938 8 1 0 -3.719582 -1.231827 0.868269 9 1 0 -3.719581 1.231828 0.868269 10 1 0 -1.783903 2.503327 -0.058940 11 16 0 1.810782 0.000000 0.370474 12 8 0 1.421822 0.000001 1.740251 13 8 0 3.125749 0.000001 -0.180454 14 6 0 0.485162 1.413208 -0.990839 15 1 0 1.177548 1.092264 -1.763338 16 1 0 0.601559 2.465572 -0.758360 17 6 0 0.485162 -1.413209 -0.990839 18 1 0 0.601558 -2.465573 -0.758359 19 1 0 1.177548 -1.092265 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052774 0.7011207 0.6546372 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 337.7117033677 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000068 0.000001 Ang= 0.01 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) = 0.400173705168E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000006291 -0.000005432 0.000002861 2 6 0.000006297 0.000005437 0.000002858 3 6 -0.000002399 0.000000438 -0.000002225 4 6 0.000001147 0.000002746 0.000000393 5 6 0.000001146 -0.000002745 0.000000391 6 6 -0.000002401 -0.000000438 -0.000002227 7 1 -0.000000057 0.000000056 0.000000102 8 1 -0.000000083 0.000000036 0.000000044 9 1 -0.000000082 -0.000000037 0.000000043 10 1 -0.000000054 -0.000000057 0.000000100 11 16 0.000005801 -0.000000055 -0.000005571 12 8 -0.000000023 0.000000022 -0.000001228 13 8 0.000000982 0.000000026 0.000000161 14 6 -0.000009694 -0.000000310 0.000004399 15 1 0.000000851 0.000000177 -0.000001640 16 1 0.000000560 0.000000415 -0.000000609 17 6 -0.000009695 0.000000310 0.000004400 18 1 0.000000562 -0.000000414 -0.000000610 19 1 0.000000852 -0.000000176 -0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009695 RMS 0.000002953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005487 RMS 0.000001208 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 --- -0.03907 0.00523 0.00594 0.00698 0.00830 Eigenvalues --- 0.00864 0.01057 0.01394 0.01507 0.01610 Eigenvalues --- 0.01740 0.01966 0.02136 0.02226 0.02305 Eigenvalues --- 0.02550 0.02864 0.03023 0.03212 0.03510 Eigenvalues --- 0.03606 0.04339 0.06519 0.07894 0.10260 Eigenvalues --- 0.10353 0.10915 0.11041 0.11053 0.11463 Eigenvalues --- 0.14751 0.14852 0.15956 0.22822 0.23455 Eigenvalues --- 0.25899 0.26182 0.26978 0.27099 0.27504 Eigenvalues --- 0.27974 0.30257 0.36541 0.38639 0.42324 Eigenvalues --- 0.49895 0.52508 0.57251 0.61222 0.64345 Eigenvalues --- 0.70732 Eigenvectors required to have negative eigenvalues: R15 R17 D10 D21 D13 1 0.52660 0.52650 -0.29583 0.29578 -0.24143 D24 R18 R16 A28 R3 1 0.24139 0.11661 0.11659 -0.10923 -0.09003 RFO step: Lambda0=2.029532060D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002236 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 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 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R14 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R19 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R20 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A20 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A21 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A22 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A23 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A24 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A25 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A26 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A27 1.47364 0.00000 0.00000 0.00001 0.00001 1.47365 A28 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A34 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A35 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D10 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D13 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D38 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D41 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D42 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D43 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D44 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D46 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D49 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D50 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D51 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.018806D-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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,15) 2.4794 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5844 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.584 -DE/DX = 0.0 ! ! A21 A(12,11,15) 139.3002 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.584 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3002 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1078 -DE/DX = 0.0 ! ! A25 A(13,11,15) 84.4333 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1079 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4334 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2799 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9871 -DE/DX = 0.0 ! ! A30 A(15,11,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(15,11,19) 52.2773 -DE/DX = 0.0 ! ! A32 A(1,14,11) 91.3513 -DE/DX = 0.0 ! ! A33 A(1,14,15) 124.154 -DE/DX = 0.0 ! ! A34 A(1,14,16) 121.1927 -DE/DX = 0.0 ! ! A35 A(11,14,16) 113.3264 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A37 A(2,17,11) 91.3513 -DE/DX = 0.0 ! ! A38 A(2,17,18) 121.1927 -DE/DX = 0.0 ! ! A39 A(2,17,19) 124.154 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3264 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7373 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0202 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9626 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4498 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.831 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9589 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.9299 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7893 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4208 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0202 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4498 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9589 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.831 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4208 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5352 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5411 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.5129 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) 153.639 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) -81.307 -DE/DX = 0.0 ! ! D41 D(17,11,14,1) 50.4056 -DE/DX = 0.0 ! ! D42 D(17,11,14,16) 175.4596 -DE/DX = 0.0 ! ! D43 D(19,11,14,1) 77.1664 -DE/DX = 0.0 ! ! D44 D(19,11,14,16) -157.7796 -DE/DX = 0.0 ! ! D45 D(12,11,17,2) 58.5411 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.5129 -DE/DX = 0.0 ! ! D47 D(13,11,17,2) -153.6389 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3071 -DE/DX = 0.0 ! ! D49 D(14,11,17,2) -50.4056 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.4596 -DE/DX = 0.0 ! ! D51 D(15,11,17,2) -77.1664 -DE/DX = 0.0 ! ! D52 D(15,11,17,18) 157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654961 -0.730147 0.648477 2 6 0 -0.654950 0.729699 0.648956 3 6 0 -1.798912 1.413558 0.059525 4 6 0 -2.848701 0.724146 -0.448843 5 6 0 -2.848712 -0.723838 -0.449318 6 6 0 -1.798934 -1.413601 0.058597 7 1 0 -1.781163 2.503305 0.060090 8 1 0 -3.714273 1.232127 -0.872900 9 1 0 -3.714293 -1.231528 -0.873708 10 1 0 -1.781203 -2.503348 0.058447 11 16 0 1.814679 0.000088 -0.360175 12 8 0 1.429519 0.000540 -1.731025 13 8 0 3.128113 -0.000106 0.194397 14 6 0 0.485278 -1.413555 0.996993 15 1 0 1.175522 -1.092871 1.771514 16 1 0 0.602311 -2.465844 0.764492 17 6 0 0.485300 1.412861 0.997920 18 1 0 0.602349 2.465300 0.766111 19 1 0 1.175539 1.091658 1.772231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 S 2.765817 2.765817 3.902831 4.720089 4.720089 12 O 3.246689 3.246690 3.952905 4.524462 4.524462 13 O 3.879536 3.879537 5.127594 6.054800 6.054800 14 C 1.374284 2.452507 3.753524 4.216115 3.699056 15 H 2.177946 2.816474 4.249747 4.942257 4.611154 16 H 2.146355 3.435921 4.616559 4.853628 4.051849 17 C 2.452507 1.374284 2.469456 3.699056 4.216115 18 H 3.435921 2.146355 2.715047 4.051849 4.853628 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 S 3.902831 4.401455 5.687717 5.687717 4.401455 12 O 3.952904 4.447517 5.358337 5.358337 4.447516 13 O 5.127593 5.512359 7.033902 7.033901 5.512358 14 C 2.469456 4.621292 5.303995 4.600983 2.684297 15 H 3.447367 4.960186 6.025664 5.561178 3.696791 16 H 2.715047 5.556040 5.915145 4.779153 2.486170 17 C 3.753524 2.684297 4.600983 5.303995 4.621292 18 H 4.616559 2.486170 4.779153 5.915145 5.556040 19 H 4.249747 3.696791 5.561179 6.025664 4.960186 11 12 13 14 15 11 S 0.000000 12 O 1.423931 0.000000 13 O 1.425713 2.567581 0.000000 14 C 2.368037 3.214551 3.102673 0.000000 15 H 2.479350 3.678021 2.737526 1.085890 0.000000 16 H 2.969096 3.604848 3.575549 1.084004 1.796585 17 C 2.368037 3.214552 3.102674 2.826417 2.711742 18 H 2.969097 3.604849 3.575551 3.887484 3.741651 19 H 2.479350 3.678022 2.737527 2.711742 2.184529 16 17 18 19 16 H 0.000000 17 C 3.887484 0.000000 18 H 4.931145 1.084004 0.000000 19 H 3.741651 1.085890 1.796585 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 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801644 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852832 0.723993 0.446447 6 6 0 -1.801644 1.413580 -0.058781 7 1 0 -1.783904 -2.503327 -0.058938 8 1 0 -3.719582 -1.231827 0.868269 9 1 0 -3.719581 1.231828 0.868269 10 1 0 -1.783903 2.503327 -0.058940 11 16 0 1.810782 0.000000 0.370474 12 8 0 1.421822 0.000001 1.740251 13 8 0 3.125749 0.000001 -0.180454 14 6 0 0.485162 1.413208 -0.990839 15 1 0 1.177548 1.092264 -1.763338 16 1 0 0.601559 2.465572 -0.758360 17 6 0 0.485162 -1.413209 -0.990839 18 1 0 0.601558 -2.465573 -0.758359 19 1 0 1.177548 -1.092265 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052774 0.7011207 0.6546372 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 C -0.412626 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.071039 17 C -0.071039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117033677D+02 E-N=-6.035223284834D+02 KE=-3.434125139383D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6549614649,-0.7301468628,0. 6484769123|C,-0.6549500725,0.7296990481,0.6489560715|C,-1.798912372,1. 4135582727,0.0595250029|C,-2.848701091,0.7241455566,-0.4488428643|C,-2 .8487124339,-0.7238384947,-0.4493180504|C,-1.7989344704,-1.4136011594, 0.0585971296|H,-1.7811634544,2.5033050798,0.0600898002|H,-3.7142732463 ,1.232126792,-0.8728996264|H,-3.7142925735,-1.231527735,-0.8737080546| H,-1.7812026236,-2.5033483844,0.0584466804|S,1.8146792295,0.0000877735 ,-0.360174678|O,1.4295186133,0.0005401758,-1.7310251776|O,3.1281131419 ,-0.0001058277,0.1943970335|C,0.4852780796,-1.4135554807,0.9969926734| H,1.1755215846,-1.0928714422,1.7715136849|H,0.6023109496,-2.4658443934 ,0.7644919463|C,0.4853001344,1.4128609325,0.9979203742|H,0.6023493722, 2.4653004253,0.7661105409|H,1.1755386974,1.0916577239,1.7722306012||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=8.438e-009|RMSF=2.9 53e-006|Dipole=-1.2698857,-0.0002396,0.7648176|PG=C01 [X(C8H8O2S1)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:34:27 2018. 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6549614649,-0.7301468628,0.6484769123 C,0,-0.6549500725,0.7296990481,0.6489560715 C,0,-1.798912372,1.4135582727,0.0595250029 C,0,-2.848701091,0.7241455566,-0.4488428643 C,0,-2.8487124339,-0.7238384947,-0.4493180504 C,0,-1.7989344704,-1.4136011594,0.0585971296 H,0,-1.7811634544,2.5033050798,0.0600898002 H,0,-3.7142732463,1.232126792,-0.8728996264 H,0,-3.7142925735,-1.231527735,-0.8737080546 H,0,-1.7812026236,-2.5033483844,0.0584466804 S,0,1.8146792295,0.0000877735,-0.360174678 O,0,1.4295186133,0.0005401758,-1.7310251776 O,0,3.1281131419,-0.0001058277,0.1943970335 C,0,0.4852780796,-1.4135554807,0.9969926734 H,0,1.1755215846,-1.0928714422,1.7715136849 H,0,0.6023109496,-2.4658443934,0.7644919463 C,0,0.4853001344,1.4128609325,0.9979203742 H,0,0.6023493722,2.4653004253,0.7661105409 H,0,1.1755386974,1.0916577239,1.7722306012 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(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.368 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5844 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.584 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 139.3002 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.584 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 139.3002 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.1078 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 84.4333 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 107.1079 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 84.4334 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2799 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.9871 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(15,11,19) 52.2773 calculate D2E/DX2 analytically ! ! A32 A(1,14,11) 91.3513 calculate D2E/DX2 analytically ! ! A33 A(1,14,15) 124.154 calculate D2E/DX2 analytically ! ! A34 A(1,14,16) 121.1927 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 113.3264 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7794 calculate D2E/DX2 analytically ! ! A37 A(2,17,11) 91.3513 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 121.1927 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 124.154 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.3264 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -169.7373 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7373 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0202 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.9626 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -45.4498 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 36.831 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -163.9589 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.9299 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -153.7893 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 5.4208 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.0202 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.9626 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 45.4498 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 163.9589 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -36.831 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.9299 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -5.4208 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 153.7893 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5352 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5352 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -58.5411 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.5129 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,1) 153.639 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -81.307 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,1) 50.4056 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,16) 175.4596 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,1) 77.1664 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,16) -157.7796 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,2) 58.5411 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -66.5129 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,2) -153.6389 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.3071 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,2) -50.4056 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -175.4596 calculate D2E/DX2 analytically ! ! D51 D(15,11,17,2) -77.1664 calculate D2E/DX2 analytically ! ! D52 D(15,11,17,18) 157.7796 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 -0.654961 -0.730147 0.648477 2 6 0 -0.654950 0.729699 0.648956 3 6 0 -1.798912 1.413558 0.059525 4 6 0 -2.848701 0.724146 -0.448843 5 6 0 -2.848712 -0.723838 -0.449318 6 6 0 -1.798934 -1.413601 0.058597 7 1 0 -1.781163 2.503305 0.060090 8 1 0 -3.714273 1.232127 -0.872900 9 1 0 -3.714293 -1.231528 -0.873708 10 1 0 -1.781203 -2.503348 0.058447 11 16 0 1.814679 0.000088 -0.360175 12 8 0 1.429519 0.000540 -1.731025 13 8 0 3.128113 -0.000106 0.194397 14 6 0 0.485278 -1.413555 0.996993 15 1 0 1.175522 -1.092871 1.771514 16 1 0 0.602311 -2.465844 0.764492 17 6 0 0.485300 1.412861 0.997920 18 1 0 0.602349 2.465300 0.766111 19 1 0 1.175539 1.091658 1.772231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 H 3.474153 2.181925 1.089891 2.136366 3.437094 8 H 3.940113 3.453685 2.137976 1.089534 2.180463 9 H 3.453685 3.940113 3.396481 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136366 11 S 2.765817 2.765817 3.902831 4.720089 4.720089 12 O 3.246689 3.246690 3.952905 4.524462 4.524462 13 O 3.879536 3.879537 5.127594 6.054800 6.054800 14 C 1.374284 2.452507 3.753524 4.216115 3.699056 15 H 2.177946 2.816474 4.249747 4.942257 4.611154 16 H 2.146355 3.435921 4.616559 4.853628 4.051849 17 C 2.452507 1.374284 2.469456 3.699056 4.216115 18 H 3.435921 2.146355 2.715047 4.051849 4.853628 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494650 0.000000 11 S 3.902831 4.401455 5.687717 5.687717 4.401455 12 O 3.952904 4.447517 5.358337 5.358337 4.447516 13 O 5.127593 5.512359 7.033902 7.033901 5.512358 14 C 2.469456 4.621292 5.303995 4.600983 2.684297 15 H 3.447367 4.960186 6.025664 5.561178 3.696791 16 H 2.715047 5.556040 5.915145 4.779153 2.486170 17 C 3.753524 2.684297 4.600983 5.303995 4.621292 18 H 4.616559 2.486170 4.779153 5.915145 5.556040 19 H 4.249747 3.696791 5.561179 6.025664 4.960186 11 12 13 14 15 11 S 0.000000 12 O 1.423931 0.000000 13 O 1.425713 2.567581 0.000000 14 C 2.368037 3.214551 3.102673 0.000000 15 H 2.479350 3.678021 2.737526 1.085890 0.000000 16 H 2.969096 3.604848 3.575549 1.084004 1.796585 17 C 2.368037 3.214552 3.102674 2.826417 2.711742 18 H 2.969097 3.604849 3.575551 3.887484 3.741651 19 H 2.479350 3.678022 2.737527 2.711742 2.184529 16 17 18 19 16 H 0.000000 17 C 3.887484 0.000000 18 H 4.931145 1.084004 0.000000 19 H 3.741651 1.085890 1.796585 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 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801644 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852832 0.723993 0.446447 6 6 0 -1.801644 1.413580 -0.058781 7 1 0 -1.783904 -2.503327 -0.058938 8 1 0 -3.719582 -1.231827 0.868269 9 1 0 -3.719581 1.231828 0.868269 10 1 0 -1.783903 2.503327 -0.058940 11 16 0 1.810782 0.000000 0.370474 12 8 0 1.421822 0.000001 1.740251 13 8 0 3.125749 0.000001 -0.180454 14 6 0 0.485162 1.413208 -0.990839 15 1 0 1.177548 1.092264 -1.763338 16 1 0 0.601559 2.465572 -0.758360 17 6 0 0.485162 -1.413209 -0.990839 18 1 0 0.601558 -2.465573 -0.758359 19 1 0 1.177548 -1.092265 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052774 0.7011207 0.6546372 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 337.7117033677 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_TS.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) = 0.400173705179E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-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=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 C -0.412626 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.071039 17 C -0.071039 APT charges: 1 1 C -0.081976 2 C -0.081976 3 C -0.166468 4 C -0.161548 5 C -0.161549 6 C -0.166467 7 H 0.179004 8 H 0.190463 9 H 0.190463 10 H 0.179004 11 S 1.671518 12 O -0.792357 13 O -0.955815 14 C -0.264695 15 H 0.123266 16 H 0.220283 17 C -0.264695 18 H 0.220283 19 H 0.123266 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081976 2 C -0.081976 3 C 0.012536 4 C 0.028915 5 C 0.028914 6 C 0.012537 11 S 1.671518 12 O -0.792357 13 O -0.955815 14 C 0.078855 17 C 0.078855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117033677D+02 E-N=-6.035223284727D+02 KE=-3.434125139407D+01 Exact polarizability: 160.780 0.000 107.373 -19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 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 --- -486.5827 -1.6354 -1.5260 -0.2535 -0.0181 0.7990 Low frequencies --- 1.4193 73.6306 77.7393 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120895 77.6703399 29.4634560 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 -- -486.5827 73.6306 77.7393 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2025 3.4689 1.5960 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 1 -0.02 -0.02 0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 8 1 -0.01 0.01 0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 9 1 -0.01 -0.01 0.01 0.26 0.00 0.35 0.12 -0.04 0.24 10 1 -0.02 0.02 0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 11 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 12 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 13 8 0.04 0.00 -0.03 0.03 0.00 0.25 0.00 -0.16 0.00 14 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 15 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 16 1 -0.27 0.20 -0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 17 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 18 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 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 -- 97.9610 149.9218 165.3641 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4989 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 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 8 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 9 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 10 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 11 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 12 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 14 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 15 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 16 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 17 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 18 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 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 -- 227.6208 241.4275 287.6643 Red. masses -- 5.2896 13.2162 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8102 24.9355 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 1 0.24 0.00 0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 8 1 -0.09 0.00 -0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 9 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 10 1 0.24 0.00 0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 11 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 12 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 13 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 14 6 0.04 0.05 -0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 15 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 16 1 0.02 0.07 -0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 17 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 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 -- 366.2073 410.2181 442.5057 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 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 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 8 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 9 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 10 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 11 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 15 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 16 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 17 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 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 -- 449.2673 486.3358 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1009 0.3609 1.1511 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 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 8 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 15 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 16 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 17 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 18 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 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 -- 708.2469 729.4195 741.3097 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3457 0.0047 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 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 8 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 11 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 15 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 16 1 0.02 0.06 -0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 17 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 18 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0150 820.6276 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3849 6.3431 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 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 15 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 16 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 17 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 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 -- 894.3095 944.5332 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 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 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.11 8 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 15 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 16 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 17 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 18 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 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 -- 956.6677 976.2044 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3292 194.9172 0.0189 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 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 10 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 11 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 12 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 13 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 15 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 16 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 17 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 18 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 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 -- 1025.1419 1049.1257 1103.5159 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3463 2.1927 3.3094 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 -0.01 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 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 8 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 9 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 10 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 11 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 16 1 -0.25 0.15 -0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 17 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 18 1 -0.25 -0.15 -0.35 0.29 0.11 0.31 -0.04 0.01 0.03 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 -- 1165.0157 1193.3612 1223.1991 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2420 1.5615 220.8415 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 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 14 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 15 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 16 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 17 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 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 -- 1268.8147 1304.7062 1314.1228 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0234 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 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 8 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 9 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 10 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 15 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 16 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 17 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 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 -- 1354.7710 1381.9459 1449.3282 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9106 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 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 15 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 16 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 17 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 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 -- 1532.4224 1640.6206 1652.0160 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3448 3.5656 2.3311 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 0.08 -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 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 15 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 16 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 17 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 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 -- 1729.2828 2698.7273 2702.1283 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0397 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 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 8 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 15 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 16 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 17 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 19 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4836 53.1460 58.9194 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 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 16 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 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 -- 2761.0131 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1160 249.4000 21.1309 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 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 15 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 16 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 17 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 18 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995792574.080742756.85694 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 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): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 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= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 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 0.188636D-43 -43.724375 -100.679095 Total V=0 0.613720D+17 16.787970 38.655729 Vib (Bot) 0.243571D-57 -57.613374 -132.659697 Vib (Bot) 1 0.279964D+01 0.447101 1.029489 Vib (Bot) 2 0.265007D+01 0.423257 0.974586 Vib (Bot) 3 0.209581D+01 0.321352 0.739941 Vib (Bot) 4 0.135253D+01 0.131147 0.301976 Vib (Bot) 5 0.122050D+01 0.086538 0.199261 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143653 Vib (Bot) 7 0.811643D+00 -0.090635 -0.208695 Vib (Bot) 8 0.665623D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696292 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792448D+03 2.898971 6.675127 Vib (V=0) 1 0.334393D+01 0.524258 1.207148 Vib (V=0) 2 0.319683D+01 0.504719 1.162159 Vib (V=0) 3 0.265463D+01 0.424004 0.976305 Vib (V=0) 4 0.194199D+01 0.288247 0.663713 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162353 0.373831 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 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 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006292 -0.000005431 0.000002859 2 6 0.000006298 0.000005434 0.000002858 3 6 -0.000002400 0.000000438 -0.000002227 4 6 0.000001147 0.000002749 0.000000393 5 6 0.000001148 -0.000002747 0.000000391 6 6 -0.000002402 -0.000000438 -0.000002227 7 1 -0.000000057 0.000000056 0.000000102 8 1 -0.000000083 0.000000036 0.000000045 9 1 -0.000000082 -0.000000037 0.000000043 10 1 -0.000000054 -0.000000057 0.000000100 11 16 0.000005801 -0.000000051 -0.000005570 12 8 -0.000000024 0.000000020 -0.000001228 13 8 0.000000983 0.000000025 0.000000160 14 6 -0.000009695 -0.000000310 0.000004399 15 1 0.000000850 0.000000177 -0.000001640 16 1 0.000000560 0.000000416 -0.000000609 17 6 -0.000009696 0.000000311 0.000004401 18 1 0.000000562 -0.000000413 -0.000000611 19 1 0.000000852 -0.000000177 -0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009696 RMS 0.000002954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005487 RMS 0.000001208 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R15 D10 D21 D24 1 0.52912 0.52912 -0.29145 0.29145 0.24289 D13 R18 R16 A28 R3 1 -0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 114.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002207 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 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 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R14 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R19 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R20 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R21 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R22 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A20 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A21 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A22 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A23 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A24 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A25 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A26 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A27 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A28 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A34 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A35 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A38 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A39 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A40 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D10 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D13 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D38 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D41 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D42 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D43 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D44 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D46 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D49 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D50 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D51 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.044307D-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(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,15) 2.4794 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5844 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.584 -DE/DX = 0.0 ! ! A21 A(12,11,15) 139.3002 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.584 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3002 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1078 -DE/DX = 0.0 ! ! A25 A(13,11,15) 84.4333 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1079 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4334 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2799 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9871 -DE/DX = 0.0 ! ! A30 A(15,11,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(15,11,19) 52.2773 -DE/DX = 0.0 ! ! A32 A(1,14,11) 91.3513 -DE/DX = 0.0 ! ! A33 A(1,14,15) 124.154 -DE/DX = 0.0 ! ! A34 A(1,14,16) 121.1927 -DE/DX = 0.0 ! ! A35 A(11,14,16) 113.3264 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A37 A(2,17,11) 91.3513 -DE/DX = 0.0 ! ! A38 A(2,17,18) 121.1927 -DE/DX = 0.0 ! ! A39 A(2,17,19) 124.154 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3264 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -169.7373 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5307 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0202 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9626 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -45.4498 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 36.831 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -163.9589 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 123.9299 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -153.7893 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 5.4208 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5307 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.0202 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) -9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 45.4498 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 163.9589 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -36.831 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -5.4208 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7193 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5352 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -58.5411 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.5129 -DE/DX = 0.0 ! ! D39 D(13,11,14,1) 153.639 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) -81.307 -DE/DX = 0.0 ! ! D41 D(17,11,14,1) 50.4056 -DE/DX = 0.0 ! ! D42 D(17,11,14,16) 175.4596 -DE/DX = 0.0 ! ! D43 D(19,11,14,1) 77.1664 -DE/DX = 0.0 ! ! D44 D(19,11,14,16) -157.7796 -DE/DX = 0.0 ! ! D45 D(12,11,17,2) 58.5411 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.5129 -DE/DX = 0.0 ! ! D47 D(13,11,17,2) -153.6389 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3071 -DE/DX = 0.0 ! ! D49 D(14,11,17,2) -50.4056 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.4596 -DE/DX = 0.0 ! ! D51 D(15,11,17,2) -77.1664 -DE/DX = 0.0 ! ! D52 D(15,11,17,18) 157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6549614649,-0.7301468628,0.6484769123|C,- 0.6549500725,0.7296990481,0.6489560715|C,-1.798912372,1.4135582727,0.0 595250029|C,-2.848701091,0.7241455566,-0.4488428643|C,-2.8487124339,-0 .7238384947,-0.4493180504|C,-1.7989344704,-1.4136011594,0.0585971296|H ,-1.7811634544,2.5033050798,0.0600898002|H,-3.7142732463,1.232126792,- 0.8728996264|H,-3.7142925735,-1.231527735,-0.8737080546|H,-1.781202623 6,-2.5033483844,0.0584466804|S,1.8146792295,0.0000877735,-0.360174678| O,1.4295186133,0.0005401758,-1.7310251776|O,3.1281131419,-0.0001058277 ,0.1943970335|C,0.4852780796,-1.4135554807,0.9969926734|H,1.1755215846 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:34:30 2018.