Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11124. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHETSEIGEN.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 0.65615 -0.73028 -0.645 C 0.65596 0.72956 -0.64565 C 1.80138 1.41361 -0.05929 C 2.85266 0.72437 0.44624 C 2.85293 -0.72361 0.44669 C 1.80186 -1.41355 -0.05832 C -0.48504 -1.41384 -0.99021 C -0.48539 1.41254 -0.99148 H 1.78343 2.50335 -0.05977 H 3.71926 1.2325 0.868 H 3.71977 -1.23116 0.86867 H 1.78434 -2.5033 -0.0582 H -1.17761 -1.09329 -1.7627 H -1.17762 1.09129 -1.764 S -1.81074 0.00015 0.37048 O -3.12575 -0.00032 -0.18035 O -1.42169 0.00114 1.74023 H -0.60192 2.46498 -0.7594 H -0.60131 -2.46612 -0.75726 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9783 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.813 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3823 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8134 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3814 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1429 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.594 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4119 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.438 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1574 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3486 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1925 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7785 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3336 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1536 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3566 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.191 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7776 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3167 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2809 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9868 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1062 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5889 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9899 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1125 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5765 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2787 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4323 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.305 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4375 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.293 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7392 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7242 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4428 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5437 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0111 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9754 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8234 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4427 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7965 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9374 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4214 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4614 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5204 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0176 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9643 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8486 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4549 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9553 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7838 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9126 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4123 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4901 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.804 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.534 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.172 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.724 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7125 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4895 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5393 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1692 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6446 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5323 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4602 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7787 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.3007 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 66.5223 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4061 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1667 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6369 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5476 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4578 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7816 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.3114 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -66.5041 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 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457297 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453099 2.851593 2.435051 1.447981 0.000000 6 C 1.457301 2.500193 2.827154 2.435044 1.354912 7 C 1.374314 2.452507 3.753505 4.216110 3.699073 8 C 2.452513 1.374314 2.469470 3.699078 4.216141 9 H 3.474137 2.181920 1.089893 2.136367 3.437093 10 H 3.940097 3.453679 2.137978 1.089533 2.180460 11 H 3.453677 3.940115 3.396484 2.180461 1.089534 12 H 2.181919 3.474151 3.916942 3.437092 2.136370 13 H 2.178001 2.816486 4.249768 4.942305 4.611216 14 H 2.816549 2.177973 3.447367 4.611172 4.942299 15 S 2.765911 2.765714 3.902559 4.719908 4.720110 16 O 3.879626 3.879509 5.127423 6.054683 6.054827 17 O 3.246801 3.246483 3.952406 4.524106 4.524472 18 H 3.435914 2.146367 2.715032 4.051842 4.853635 19 H 2.146378 3.435920 4.616528 4.853610 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469484 0.000000 8 C 3.753544 2.826385 0.000000 9 H 3.916943 4.621267 2.684307 0.000000 10 H 3.396477 5.303984 4.600998 2.494646 0.000000 11 H 2.137978 4.601007 5.304023 4.307893 2.463654 12 H 1.089892 2.684336 4.621310 5.006650 4.307894 13 H 3.447424 1.085883 2.711673 4.960203 6.025718 14 H 4.249807 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102785 3.102524 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446785 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715083 1.084003 3.887452 5.555998 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561246 3.696835 0.000000 14 H 6.025704 4.960244 2.184585 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033959 5.512607 2.737461 2.737663 1.425715 17 O 5.358430 4.448055 3.678027 3.677993 1.423932 18 H 5.915156 5.556056 3.741572 1.796571 2.968717 19 H 4.779179 2.486246 1.796569 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567576 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605250 4.931099 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 -0.656146 0.730277 -0.645004 2 6 0 -0.655961 -0.729562 -0.645647 3 6 0 -1.801379 -1.413606 -0.059289 4 6 0 -2.852659 -0.724369 0.446239 5 6 0 -2.852927 0.723612 0.446693 6 6 0 -1.801863 1.413548 -0.058320 7 6 0 0.485042 1.413842 -0.990210 8 6 0 0.485387 -1.412543 -0.991482 9 1 0 -1.783434 -2.503351 -0.059768 10 1 0 -3.719263 -1.232498 0.868003 11 1 0 -3.719771 1.231156 0.868670 12 1 0 -1.784342 2.503299 -0.058201 13 1 0 1.177610 1.093294 -1.762700 14 1 0 1.177618 -1.091291 -1.763997 15 16 0 1.810741 -0.000151 0.370480 16 8 0 3.125752 0.000321 -0.180345 17 8 0 1.421689 -0.001136 1.740232 18 1 0 0.601920 -2.464983 -0.759402 19 1 0 0.601313 2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011357 0.6546529 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 337.7126615445 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) = 0.400174444928E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659548 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672886 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643919 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834120 Mulliken charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172167 4 C -0.125513 5 C -0.125511 6 C -0.172172 7 C -0.412616 8 C -0.412663 9 H 0.155486 10 H 0.150227 11 H 0.150226 12 H 0.155486 13 H 0.175697 14 H 0.175704 15 S 1.340452 16 O -0.672886 17 O -0.643919 18 H 0.165884 19 H 0.165880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016681 4 C 0.024714 5 C 0.024715 6 C -0.016686 7 C -0.071040 8 C -0.071074 15 S 1.340452 16 O -0.672886 17 O -0.643919 APT charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172167 4 C -0.125513 5 C -0.125511 6 C -0.172172 7 C -0.412616 8 C -0.412663 9 H 0.155486 10 H 0.150227 11 H 0.150226 12 H 0.155486 13 H 0.175697 14 H 0.175704 15 S 1.340452 16 O -0.672886 17 O -0.643919 18 H 0.165884 19 H 0.165880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016681 4 C 0.024714 5 C 0.024715 6 C -0.016686 7 C -0.071040 8 C -0.071074 15 S 1.340452 16 O -0.672886 17 O -0.643919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= 0.0012 Z= -1.9529 Tot= 3.7675 N-N= 3.377126615445D+02 E-N=-6.035243070861D+02 KE=-3.434125473175D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.075 0.016 83.338 -27.277 -0.005 56.606 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 -0.000034756 -0.000012249 -0.000016814 2 6 -0.000017298 0.000002228 0.000008528 3 6 0.000003634 0.000002545 -0.000002916 4 6 -0.000002454 0.000000601 0.000002794 5 6 0.000001306 0.000000506 0.000000006 6 6 0.000000840 -0.000002537 -0.000005130 7 6 0.000023921 0.000017807 0.000014026 8 6 0.000013103 -0.000003194 -0.000000477 9 1 0.000000730 -0.000000270 -0.000001007 10 1 0.000000880 0.000000334 -0.000001304 11 1 -0.000000128 -0.000000186 0.000000144 12 1 -0.000001084 0.000000292 0.000003055 13 1 0.000005027 -0.000000114 -0.000002681 14 1 0.000001053 -0.000004048 0.000002773 15 16 0.000006285 -0.000004063 -0.000006751 16 8 -0.000000593 0.000001089 0.000000936 17 8 -0.000001330 -0.000000904 0.000001904 18 1 0.000000195 0.000000132 0.000001031 19 1 0.000000671 0.000002028 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034756 RMS 0.000007898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035626 RMS 0.000004028 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 --- -0.04104 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35677 0.38931 0.42781 Eigenvalues --- 0.49748 0.52278 0.55772 0.59518 0.63730 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.52915 -0.52912 -0.29143 0.29141 0.24288 D22 R20 R19 A29 R5 1 -0.24288 -0.11452 -0.11448 0.10811 0.09887 RFO step: Lambda0=6.534460473D-12 Lambda=-1.33954666D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018669 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59708 -0.00004 0.00000 -0.00005 -0.00005 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59708 -0.00002 0.00000 -0.00005 -0.00005 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 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 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47523 -0.00001 0.00000 -0.00040 -0.00040 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47444 0.00000 0.00000 0.00039 0.00039 4.47484 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68520 0.00000 0.00000 0.00006 0.00006 4.68526 R20 4.68539 0.00000 0.00000 -0.00012 -0.00012 4.68526 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09113 0.00001 0.00000 0.00002 0.00002 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 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 2.10476 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 -0.00001 -0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A20 1.59433 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97804 0.00000 0.00000 -0.00016 -0.00016 1.97789 A24 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59447 0.00000 0.00000 -0.00007 -0.00007 1.59440 A26 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A27 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A28 1.97775 0.00000 0.00000 0.00014 0.00014 1.97789 A29 1.27899 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A32 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A33 1.18665 0.00000 0.00000 -0.00003 -0.00003 1.18662 A34 1.86947 0.00000 0.00000 -0.00006 -0.00006 1.86940 A35 1.98228 0.00000 0.00000 0.00013 0.00013 1.98242 A36 0.91244 0.00000 0.00000 -0.00001 -0.00001 0.91243 A37 1.47362 0.00000 0.00000 0.00004 0.00004 1.47366 A38 2.43133 0.00000 0.00000 -0.00008 -0.00008 2.43125 A39 1.47371 0.00000 0.00000 -0.00005 -0.00005 1.47366 A40 2.43112 0.00000 0.00000 0.00013 0.00013 2.43125 A41 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D2 -2.96251 0.00000 0.00000 0.00006 0.00006 -2.96244 D3 2.96225 0.00000 0.00000 0.00020 0.00020 2.96244 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02518 0.00000 0.00000 -0.00016 -0.00016 -0.02534 D6 3.13363 0.00000 0.00000 -0.00022 -0.00022 3.13341 D7 -2.98471 0.00000 0.00000 -0.00012 -0.00012 -2.98483 D8 0.17410 0.00000 0.00000 -0.00019 -0.00019 0.17392 D9 0.64269 0.00000 0.00000 0.00021 0.00021 0.64290 D10 -0.79313 0.00000 0.00000 -0.00010 -0.00010 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68426 0.00000 0.00000 0.00017 0.00017 -2.68408 D13 2.16312 0.00000 0.00000 -0.00014 -0.00014 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02551 0.00000 0.00000 -0.00016 -0.00016 0.02534 D16 -3.13322 0.00000 0.00000 -0.00018 -0.00018 -3.13341 D17 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D18 -0.17391 0.00000 0.00000 -0.00001 -0.00001 -0.17392 D19 -0.64313 0.00000 0.00000 0.00023 0.00023 -0.64290 D20 0.79334 0.00000 0.00000 -0.00012 -0.00012 0.79322 D21 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68403 0.00000 0.00000 0.00005 0.00005 2.68408 D23 -2.16268 0.00000 0.00000 -0.00029 -0.00029 -2.16298 D24 -0.09446 0.00000 0.00000 -0.00017 -0.00017 -0.09463 D25 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13678 0.00000 0.00000 0.00008 0.00008 -3.13670 D31 3.13658 0.00000 0.00000 0.00012 0.00012 3.13670 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13355 0.00000 0.00000 0.00007 0.00007 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00295 0.00000 0.00000 0.00007 0.00007 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68161 0.00000 0.00000 -0.00009 -0.00009 2.68151 D40 -1.02158 0.00000 0.00000 -0.00017 -0.00017 -1.02176 D41 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D42 -2.75376 0.00000 0.00000 -0.00003 -0.00003 -2.75379 D43 -1.41897 0.00000 0.00000 -0.00011 -0.00011 -1.41907 D44 1.16103 0.00000 0.00000 -0.00019 -0.00019 1.16084 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34680 D47 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D48 1.02185 0.00000 0.00000 -0.00009 -0.00009 1.02176 D49 -3.06232 0.00000 0.00000 -0.00001 -0.00001 -3.06233 D50 2.75381 0.00000 0.00000 -0.00002 -0.00002 2.75379 D51 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D52 -1.16072 0.00000 0.00000 -0.00013 -0.00013 -1.16084 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-6.694466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.813 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8134 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1429 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.594 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.438 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1574 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3486 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7785 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3336 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1536 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3566 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.191 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7776 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3167 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2809 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9868 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5889 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9899 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1125 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5765 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2787 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4323 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.305 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4375 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.293 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7392 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7242 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4428 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5437 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0111 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8234 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4427 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7965 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9374 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4614 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5204 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0176 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9643 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8486 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4549 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7838 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9126 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4123 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4901 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.804 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.724 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7125 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5393 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1692 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6446 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5323 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4602 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7787 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -81.3007 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 66.5223 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1667 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6369 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5476 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4578 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7816 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 81.3114 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) -66.5041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457297 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453099 2.851593 2.435051 1.447981 0.000000 6 C 1.457301 2.500193 2.827154 2.435044 1.354912 7 C 1.374314 2.452507 3.753505 4.216110 3.699073 8 C 2.452513 1.374314 2.469470 3.699078 4.216141 9 H 3.474137 2.181920 1.089893 2.136367 3.437093 10 H 3.940097 3.453679 2.137978 1.089533 2.180460 11 H 3.453677 3.940115 3.396484 2.180461 1.089534 12 H 2.181919 3.474151 3.916942 3.437092 2.136370 13 H 2.178001 2.816486 4.249768 4.942305 4.611216 14 H 2.816549 2.177973 3.447367 4.611172 4.942299 15 S 2.765911 2.765714 3.902559 4.719908 4.720110 16 O 3.879626 3.879509 5.127423 6.054683 6.054827 17 O 3.246801 3.246483 3.952406 4.524106 4.524472 18 H 3.435914 2.146367 2.715032 4.051842 4.853635 19 H 2.146378 3.435920 4.616528 4.853610 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469484 0.000000 8 C 3.753544 2.826385 0.000000 9 H 3.916943 4.621267 2.684307 0.000000 10 H 3.396477 5.303984 4.600998 2.494646 0.000000 11 H 2.137978 4.601007 5.304023 4.307893 2.463654 12 H 1.089892 2.684336 4.621310 5.006650 4.307894 13 H 3.447424 1.085883 2.711673 4.960203 6.025718 14 H 4.249807 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102785 3.102524 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446785 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715083 1.084003 3.887452 5.555998 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561246 3.696835 0.000000 14 H 6.025704 4.960244 2.184585 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033959 5.512607 2.737461 2.737663 1.425715 17 O 5.358430 4.448055 3.678027 3.677993 1.423932 18 H 5.915156 5.556056 3.741572 1.796571 2.968717 19 H 4.779179 2.486246 1.796569 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567576 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605250 4.931099 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 -0.656146 0.730277 -0.645004 2 6 0 -0.655961 -0.729562 -0.645647 3 6 0 -1.801379 -1.413606 -0.059289 4 6 0 -2.852659 -0.724369 0.446239 5 6 0 -2.852927 0.723612 0.446693 6 6 0 -1.801863 1.413548 -0.058320 7 6 0 0.485042 1.413842 -0.990210 8 6 0 0.485387 -1.412543 -0.991482 9 1 0 -1.783434 -2.503351 -0.059768 10 1 0 -3.719263 -1.232498 0.868003 11 1 0 -3.719771 1.231156 0.868670 12 1 0 -1.784342 2.503299 -0.058201 13 1 0 1.177610 1.093294 -1.762700 14 1 0 1.177618 -1.091291 -1.763997 15 16 0 1.810741 -0.000151 0.370480 16 8 0 3.125752 0.000321 -0.180345 17 8 0 1.421689 -0.001136 1.740232 18 1 0 0.601920 -2.464983 -0.759402 19 1 0 0.601313 2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011357 0.6546529 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.656146,-0.730277,-0.645004|C, 0.655961,0.729562,-0.645647|C,1.801379,1.413606,-0.059289|C,2.852659,0 .724369,0.446239|C,2.852927,-0.723612,0.446693|C,1.801863,-1.413548,-0 .05832|C,-0.485042,-1.413842,-0.99021|C,-0.485387,1.412543,-0.991482|H ,1.783434,2.503351,-0.059768|H,3.719263,1.232498,0.868003|H,3.719771,- 1.231156,0.86867|H,1.784342,-2.503299,-0.058201|H,-1.17761,-1.093294,- 1.7627|H,-1.177618,1.091291,-1.763997|S,-1.810741,0.000151,0.37048|O,- 3.125752,-0.000321,-0.180345|O,-1.421689,0.001136,1.740232|H,-0.60192, 2.464983,-0.759402|H,-0.601313,-2.466115,-0.757263||Version=EM64W-G09R evD.01|State=1-A|HF=0.0040017|RMSD=3.438e-009|RMSF=7.898e-006|Dipole=1 .2675731,-0.0004864,-0.7683389|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O 2S1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:54:10 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHETSEIGEN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.656146,-0.730277,-0.645004 C,0,0.655961,0.729562,-0.645647 C,0,1.801379,1.413606,-0.059289 C,0,2.852659,0.724369,0.446239 C,0,2.852927,-0.723612,0.446693 C,0,1.801863,-1.413548,-0.05832 C,0,-0.485042,-1.413842,-0.99021 C,0,-0.485387,1.412543,-0.991482 H,0,1.783434,2.503351,-0.059768 H,0,3.719263,1.232498,0.868003 H,0,3.719771,-1.231156,0.86867 H,0,1.784342,-2.503299,-0.058201 H,0,-1.17761,-1.093294,-1.7627 H,0,-1.177618,1.091291,-1.763997 S,0,-1.810741,0.000151,0.37048 O,0,-3.125752,-0.000321,-0.180345 O,0,-1.421689,0.001136,1.740232 H,0,-0.60192,2.464983,-0.759402 H,0,-0.601313,-2.466115,-0.757263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9783 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.813 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3823 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8134 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3814 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1429 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.594 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4119 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.438 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1574 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3486 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1925 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7785 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3336 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1536 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3566 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.191 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7776 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3167 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2809 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9868 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1062 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5889 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9899 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1125 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5765 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2787 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4323 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.305 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4375 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.293 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7392 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7242 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4428 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5437 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0111 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9754 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8234 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4427 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7965 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9374 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4214 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4614 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5204 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0176 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9643 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8486 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4549 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9553 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7838 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9126 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4123 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4901 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.804 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.534 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.172 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.724 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7125 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4895 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5393 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1692 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6446 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5323 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4602 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7787 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.3007 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 66.5223 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4061 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1667 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6369 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5476 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4578 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7816 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.3114 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -66.5041 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 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457297 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453099 2.851593 2.435051 1.447981 0.000000 6 C 1.457301 2.500193 2.827154 2.435044 1.354912 7 C 1.374314 2.452507 3.753505 4.216110 3.699073 8 C 2.452513 1.374314 2.469470 3.699078 4.216141 9 H 3.474137 2.181920 1.089893 2.136367 3.437093 10 H 3.940097 3.453679 2.137978 1.089533 2.180460 11 H 3.453677 3.940115 3.396484 2.180461 1.089534 12 H 2.181919 3.474151 3.916942 3.437092 2.136370 13 H 2.178001 2.816486 4.249768 4.942305 4.611216 14 H 2.816549 2.177973 3.447367 4.611172 4.942299 15 S 2.765911 2.765714 3.902559 4.719908 4.720110 16 O 3.879626 3.879509 5.127423 6.054683 6.054827 17 O 3.246801 3.246483 3.952406 4.524106 4.524472 18 H 3.435914 2.146367 2.715032 4.051842 4.853635 19 H 2.146378 3.435920 4.616528 4.853610 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469484 0.000000 8 C 3.753544 2.826385 0.000000 9 H 3.916943 4.621267 2.684307 0.000000 10 H 3.396477 5.303984 4.600998 2.494646 0.000000 11 H 2.137978 4.601007 5.304023 4.307893 2.463654 12 H 1.089892 2.684336 4.621310 5.006650 4.307894 13 H 3.447424 1.085883 2.711673 4.960203 6.025718 14 H 4.249807 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102785 3.102524 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446785 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715083 1.084003 3.887452 5.555998 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561246 3.696835 0.000000 14 H 6.025704 4.960244 2.184585 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033959 5.512607 2.737461 2.737663 1.425715 17 O 5.358430 4.448055 3.678027 3.677993 1.423932 18 H 5.915156 5.556056 3.741572 1.796571 2.968717 19 H 4.779179 2.486246 1.796569 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567576 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605250 4.931099 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 -0.656146 0.730277 -0.645004 2 6 0 -0.655961 -0.729562 -0.645647 3 6 0 -1.801379 -1.413606 -0.059289 4 6 0 -2.852659 -0.724369 0.446239 5 6 0 -2.852927 0.723612 0.446693 6 6 0 -1.801863 1.413548 -0.058320 7 6 0 0.485042 1.413842 -0.990210 8 6 0 0.485387 -1.412543 -0.991482 9 1 0 -1.783434 -2.503351 -0.059768 10 1 0 -3.719263 -1.232498 0.868003 11 1 0 -3.719771 1.231156 0.868670 12 1 0 -1.784342 2.503299 -0.058201 13 1 0 1.177610 1.093294 -1.762700 14 1 0 1.177618 -1.091291 -1.763997 15 16 0 1.810741 -0.000151 0.370480 16 8 0 3.125752 0.000321 -0.180345 17 8 0 1.421689 -0.001136 1.740232 18 1 0 0.601920 -2.464983 -0.759402 19 1 0 0.601313 2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011357 0.6546529 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 337.7126615445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHETSEIGEN.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) = 0.400174445150E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -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=5.31D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-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=2.53D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.52D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.14D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.82D-09 Max=4.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659548 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672886 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643919 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834120 Mulliken charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172167 4 C -0.125513 5 C -0.125511 6 C -0.172172 7 C -0.412616 8 C -0.412663 9 H 0.155486 10 H 0.150227 11 H 0.150226 12 H 0.155486 13 H 0.175697 14 H 0.175704 15 S 1.340452 16 O -0.672886 17 O -0.643919 18 H 0.165884 19 H 0.165880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016681 4 C 0.024714 5 C 0.024715 6 C -0.016686 7 C -0.071040 8 C -0.071074 15 S 1.340452 16 O -0.672886 17 O -0.643919 APT charges: 1 1 C -0.081981 2 C -0.082071 3 C -0.166446 4 C -0.161598 5 C -0.161548 6 C -0.166457 7 C -0.264571 8 C -0.264650 9 H 0.178996 10 H 0.190464 11 H 0.190463 12 H 0.179012 13 H 0.123229 14 H 0.123268 15 S 1.671575 16 O -0.955894 17 O -0.792396 18 H 0.220276 19 H 0.220268 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081981 2 C -0.082071 3 C 0.012550 4 C 0.028866 5 C 0.028915 6 C 0.012555 7 C 0.078926 8 C 0.078894 15 S 1.671575 16 O -0.955894 17 O -0.792396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= 0.0012 Z= -1.9529 Tot= 3.7675 N-N= 3.377126615445D+02 E-N=-6.035243070897D+02 KE=-3.434125473224D+01 Exact polarizability: 160.789 -0.001 107.374 -19.752 -0.003 61.764 Approx polarizability: 131.075 0.016 83.338 -27.277 -0.005 56.606 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 --- -486.7721 -1.1376 -0.8780 -0.0181 0.2122 1.0762 Low frequencies --- 2.4597 73.6376 77.7413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2091766 77.6573989 29.4613014 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 -- -486.7721 73.6376 77.7413 Red. masses -- 5.9715 7.6307 6.2054 Frc consts -- 0.8337 0.0244 0.0221 IR Inten -- 10.2209 3.4685 1.5961 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 -0.06 0.04 -0.12 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.13 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 19 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9800 149.9447 165.3935 Red. masses -- 6.5287 10.1530 4.0958 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4848 4.9921 16.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.18 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 19 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6429 241.4458 287.6860 Red. masses -- 5.2897 13.2211 3.8463 Frc consts -- 0.1615 0.4541 0.1876 IR Inten -- 5.2534 83.8522 24.9303 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.2358 410.2268 442.5249 Red. masses -- 3.6326 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4830 0.5061 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 19 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2896 486.3421 558.3650 Red. masses -- 2.9832 4.8318 6.7789 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1101 0.3613 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2595 729.4377 741.3171 Red. masses -- 3.1356 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3437 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0149 820.6268 859.5325 Red. masses -- 1.2593 5.6163 2.7379 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9792 2.3840 6.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3115 944.5289 955.8808 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1307 5.6582 7.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.02 0.14 0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 19 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6623 976.1991 985.6467 Red. masses -- 1.6690 2.9033 1.6946 Frc consts -- 0.9000 1.6301 0.9700 IR Inten -- 21.3608 194.8772 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.31 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1279 1049.1255 1103.5172 Red. masses -- 1.7314 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3818 2.1929 3.3078 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 -0.04 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.14 -0.36 -0.29 -0.11 -0.31 -0.04 0.01 0.03 19 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0167 1193.3600 1223.1960 Red. masses -- 1.3487 1.0583 17.7487 Frc consts -- 1.0786 0.8880 15.6462 IR Inten -- 11.2429 1.5607 220.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.12 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8167 1304.7017 1314.1148 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4122 56.0433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7734 1381.9371 1449.3359 Red. masses -- 2.0055 1.9510 6.6481 Frc consts -- 2.1687 2.1952 8.2279 IR Inten -- 0.1100 1.9105 28.9046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.2993 1640.5145 1651.9757 Red. masses -- 7.0122 9.5785 9.8629 Frc consts -- 9.7005 15.1882 15.8586 IR Inten -- 73.3757 3.5675 2.3363 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 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.12 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2743 2698.7217 2702.1228 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8925 4.6943 4.7117 IR Inten -- 0.4873 17.2427 90.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0355 2748.4189 2753.7101 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5009 53.1253 58.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0109 2761.6559 2770.5845 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1179 249.4188 21.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 19 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995632574.025452756.79094 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00011 Z 0.02126 -0.00011 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 0.70114 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.1 (Joules/Mol) 82.55380 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.85 140.97 215.74 237.96 (Kelvin) 327.53 347.39 413.92 526.93 590.22 636.69 646.43 699.74 803.36 1019.03 1049.50 1066.59 1169.75 1180.70 1236.67 1286.71 1358.96 1375.30 1376.42 1404.53 1418.12 1474.93 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.30 2085.27 2204.63 2360.33 2376.82 2488.04 3882.85 3887.75 3948.05 3954.36 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 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 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 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 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188534D-43 -43.724611 -100.679637 Total V=0 0.613295D+17 16.787670 38.655038 Vib (Bot) 0.243445D-57 -57.613600 -132.660217 Vib (Bot) 1 0.279937D+01 0.447060 1.029393 Vib (Bot) 2 0.265000D+01 0.423246 0.974560 Vib (Bot) 3 0.209540D+01 0.321267 0.739744 Vib (Bot) 4 0.135231D+01 0.131077 0.301817 Vib (Bot) 5 0.122027D+01 0.086457 0.199074 Vib (Bot) 6 0.866096D+00 -0.062434 -0.143759 Vib (Bot) 7 0.811575D+00 -0.090671 -0.208779 Vib (Bot) 8 0.665565D+00 -0.176809 -0.407118 Vib (Bot) 9 0.498382D+00 -0.302438 -0.696389 Vib (Bot) 10 0.431206D+00 -0.365315 -0.841170 Vib (Bot) 11 0.389861D+00 -0.409090 -0.941965 Vib (Bot) 12 0.381905D+00 -0.418044 -0.962582 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277275 Vib (V=0) 0.791918D+03 2.898680 6.674458 Vib (V=0) 1 0.334367D+01 0.524223 1.207068 Vib (V=0) 2 0.319676D+01 0.504710 1.162138 Vib (V=0) 3 0.265423D+01 0.423938 0.976154 Vib (V=0) 4 0.194179D+01 0.288202 0.663609 Vib (V=0) 5 0.181874D+01 0.259770 0.598142 Vib (V=0) 6 0.150006D+01 0.176109 0.405506 Vib (V=0) 7 0.145323D+01 0.162335 0.373791 Vib (V=0) 8 0.133245D+01 0.124652 0.287021 Vib (V=0) 9 0.120596D+01 0.081334 0.187279 Vib (V=0) 10 0.116026D+01 0.064554 0.148641 Vib (V=0) 11 0.113403D+01 0.054624 0.125776 Vib (V=0) 12 0.112917D+01 0.052758 0.121481 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 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 0.904638D+06 5.956475 13.715290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034755 -0.000012248 -0.000016815 2 6 -0.000017300 0.000002227 0.000008527 3 6 0.000003636 0.000002545 -0.000002916 4 6 -0.000002455 0.000000603 0.000002794 5 6 0.000001306 0.000000506 0.000000006 6 6 0.000000840 -0.000002537 -0.000005130 7 6 0.000023919 0.000017807 0.000014027 8 6 0.000013104 -0.000003194 -0.000000477 9 1 0.000000730 -0.000000270 -0.000001007 10 1 0.000000880 0.000000334 -0.000001304 11 1 -0.000000128 -0.000000186 0.000000144 12 1 -0.000001084 0.000000292 0.000003055 13 1 0.000005027 -0.000000114 -0.000002681 14 1 0.000001052 -0.000004048 0.000002773 15 16 0.000006284 -0.000004061 -0.000006750 16 8 -0.000000591 0.000001089 0.000000936 17 8 -0.000001331 -0.000000905 0.000001903 18 1 0.000000195 0.000000133 0.000001031 19 1 0.000000671 0.000002028 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034755 RMS 0.000007898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035625 RMS 0.000004028 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 --- -0.04104 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35677 0.38931 0.42781 Eigenvalues --- 0.49748 0.52278 0.55772 0.59518 0.63730 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.52915 -0.52912 -0.29143 0.29141 0.24288 D22 R20 R19 A29 R5 1 -0.24288 -0.11452 -0.11448 0.10811 0.09887 Angle between quadratic step and forces= 73.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018672 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59708 -0.00004 0.00000 -0.00005 -0.00005 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59708 -0.00002 0.00000 -0.00005 -0.00005 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 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 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47523 -0.00001 0.00000 -0.00040 -0.00040 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47444 0.00000 0.00000 0.00039 0.00039 4.47484 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68520 0.00000 0.00000 0.00006 0.00006 4.68526 R20 4.68539 0.00000 0.00000 -0.00012 -0.00012 4.68526 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09113 0.00001 0.00000 0.00002 0.00002 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 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 2.10476 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 -0.00001 -0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A20 1.59433 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97804 0.00000 0.00000 -0.00016 -0.00016 1.97789 A24 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59447 0.00000 0.00000 -0.00007 -0.00007 1.59440 A26 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A27 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A28 1.97775 0.00000 0.00000 0.00014 0.00014 1.97789 A29 1.27899 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A32 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A33 1.18665 0.00000 0.00000 -0.00003 -0.00003 1.18662 A34 1.86947 0.00000 0.00000 -0.00006 -0.00006 1.86940 A35 1.98228 0.00000 0.00000 0.00013 0.00013 1.98242 A36 0.91244 0.00000 0.00000 -0.00001 -0.00001 0.91243 A37 1.47362 0.00000 0.00000 0.00004 0.00004 1.47366 A38 2.43133 0.00000 0.00000 -0.00008 -0.00008 2.43125 A39 1.47371 0.00000 0.00000 -0.00005 -0.00005 1.47366 A40 2.43112 0.00000 0.00000 0.00013 0.00013 2.43125 A41 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D2 -2.96251 0.00000 0.00000 0.00006 0.00006 -2.96244 D3 2.96225 0.00000 0.00000 0.00020 0.00020 2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02518 0.00000 0.00000 -0.00016 -0.00016 -0.02534 D6 3.13363 0.00000 0.00000 -0.00022 -0.00022 3.13341 D7 -2.98471 0.00000 0.00000 -0.00012 -0.00012 -2.98483 D8 0.17410 0.00000 0.00000 -0.00019 -0.00019 0.17392 D9 0.64269 0.00000 0.00000 0.00021 0.00021 0.64290 D10 -0.79313 0.00000 0.00000 -0.00010 -0.00010 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68426 0.00000 0.00000 0.00017 0.00017 -2.68408 D13 2.16312 0.00000 0.00000 -0.00014 -0.00014 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02551 0.00000 0.00000 -0.00016 -0.00016 0.02534 D16 -3.13322 0.00000 0.00000 -0.00018 -0.00018 -3.13341 D17 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D18 -0.17391 0.00000 0.00000 -0.00001 -0.00001 -0.17392 D19 -0.64313 0.00000 0.00000 0.00023 0.00023 -0.64290 D20 0.79334 0.00000 0.00000 -0.00012 -0.00012 0.79322 D21 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68403 0.00000 0.00000 0.00005 0.00005 2.68408 D23 -2.16268 0.00000 0.00000 -0.00029 -0.00029 -2.16298 D24 -0.09446 0.00000 0.00000 -0.00017 -0.00017 -0.09463 D25 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13678 0.00000 0.00000 0.00008 0.00008 -3.13670 D31 3.13658 0.00000 0.00000 0.00012 0.00012 3.13670 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13355 0.00000 0.00000 0.00007 0.00007 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00295 0.00000 0.00000 0.00007 0.00007 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68161 0.00000 0.00000 -0.00009 -0.00009 2.68151 D40 -1.02158 0.00000 0.00000 -0.00017 -0.00017 -1.02176 D41 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D42 -2.75376 0.00000 0.00000 -0.00003 -0.00003 -2.75379 D43 -1.41897 0.00000 0.00000 -0.00011 -0.00011 -1.41907 D44 1.16103 0.00000 0.00000 -0.00019 -0.00019 1.16084 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34680 D47 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D48 1.02185 0.00000 0.00000 -0.00009 -0.00009 1.02176 D49 -3.06232 0.00000 0.00000 -0.00001 -0.00001 -3.06233 D50 2.75381 0.00000 0.00000 -0.00002 -0.00002 2.75379 D51 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D52 -1.16072 0.00000 0.00000 -0.00013 -0.00013 -1.16084 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-6.695705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.813 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8134 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1429 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.594 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.438 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1574 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3486 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7785 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3336 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1536 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3566 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.191 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7776 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3167 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2809 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9868 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5889 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9899 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1125 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5765 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2787 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4323 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.305 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4375 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.293 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7392 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7242 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4428 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5437 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0111 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8234 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4427 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7965 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9374 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4614 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5204 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0176 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9643 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8486 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4549 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7838 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9126 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4123 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4901 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.804 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.724 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7125 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.007 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5393 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1692 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6446 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5323 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4602 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7787 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -81.3007 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 66.5223 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1667 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6369 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5476 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4578 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7816 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 81.3114 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:54:15 2018.