Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14220. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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 2.84027 0.7253 0.45707 C 1.79694 1.41515 -0.05853 C 0.65137 0.73351 -0.65565 C 0.65135 -0.7331 -0.65606 C 1.79683 -1.41511 -0.05916 C 2.84019 -0.72558 0.45679 H 3.70375 1.23072 0.88854 H 1.7799 2.50501 -0.06036 H 1.7797 -2.50497 -0.06141 H 3.70358 -1.23128 0.88812 C -0.4753 -1.41808 -1.01717 C -0.47521 1.41879 -1.01616 H -0.5857 -2.47626 -0.80874 H -1.19424 -1.07813 -1.75625 H -0.58546 2.47687 -0.80712 H -1.19438 1.07947 -1.75529 S -1.80986 -0.0001 0.38578 O -1.40703 -0.001 1.75019 O -3.11897 0.00036 -0.17603 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C12 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.68D+00. The following ModRedundant input section has been read: B 11 17 B B 12 17 B B 14 17 B B 16 17 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4509 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4666 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.367 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3671 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(12,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4758 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4756 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4226 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4246 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6503 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7049 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6443 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5119 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5032 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9789 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8263 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3463 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.0799 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8262 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0751 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3513 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5118 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9807 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5016 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6502 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6453 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.704 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 121.4791 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 124.6574 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 90.4484 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.6582 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 114.0583 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.4796 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 124.665 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 90.4513 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 111.6501 calculate D2E/DX2 analytically ! ! A28 A(15,12,17) 114.067 calculate D2E/DX2 analytically ! ! A29 A(11,17,12) 72.4582 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.2834 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.754 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 106.2993 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.2787 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 113.7749 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 106.2885 calculate D2E/DX2 analytically ! ! A36 A(14,17,16) 51.6674 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 139.3852 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 83.5368 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.4077 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 83.5259 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.6756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2687 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6456 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9846 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0047 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7529 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7615 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0038 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.2279 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 171.328 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6468 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -9.5468 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0078 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.2397 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -170.2226 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0092 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -4.4392 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) 157.2564 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) -123.3219 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) 165.4407 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) -32.8636 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) 46.558 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2376 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6351 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.3381 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.5347 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -165.4391 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 32.864 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -46.5693 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 4.4418 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,14) -157.2552 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.3115 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2659 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.9865 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6463 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1013 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,12) 51.1678 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) 77.9909 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) -57.6661 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) 153.5269 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,12) 176.2937 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) -156.8832 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 67.4598 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -81.3471 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,11) -51.1648 calculate D2E/DX2 analytically ! ! D46 D(3,12,17,14) -77.9861 calculate D2E/DX2 analytically ! ! D47 D(3,12,17,18) 57.6421 calculate D2E/DX2 analytically ! ! D48 D(3,12,17,19) -153.5383 calculate D2E/DX2 analytically ! ! D49 D(15,12,17,11) -176.2957 calculate D2E/DX2 analytically ! ! D50 D(15,12,17,14) 156.883 calculate D2E/DX2 analytically ! ! D51 D(15,12,17,18) -67.4888 calculate D2E/DX2 analytically ! ! D52 D(15,12,17,19) 81.3307 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 2.840270 0.725300 0.457070 2 6 0 1.796940 1.415150 -0.058530 3 6 0 0.651370 0.733510 -0.655650 4 6 0 0.651350 -0.733100 -0.656060 5 6 0 1.796830 -1.415110 -0.059160 6 6 0 2.840190 -0.725580 0.456790 7 1 0 3.703750 1.230720 0.888540 8 1 0 1.779900 2.505010 -0.060360 9 1 0 1.779700 -2.504970 -0.061410 10 1 0 3.703580 -1.231280 0.888120 11 6 0 -0.475300 -1.418080 -1.017170 12 6 0 -0.475210 1.418790 -1.016160 13 1 0 -0.585700 -2.476260 -0.808740 14 1 0 -1.194240 -1.078130 -1.756250 15 1 0 -0.585460 2.476870 -0.807120 16 1 0 -1.194380 1.079470 -1.755290 17 16 0 -1.809860 -0.000100 0.385780 18 8 0 -1.407030 -0.001000 1.750190 19 8 0 -3.118970 0.000360 -0.176030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352876 0.000000 3 C 2.455503 1.460656 0.000000 4 C 2.856109 2.506870 1.466610 0.000000 5 C 2.436517 2.830260 2.506880 1.460668 0.000000 6 C 1.450880 2.436524 2.856116 2.455507 1.352870 7 H 1.089593 2.137026 3.456698 3.944556 3.396306 8 H 2.135295 1.089995 2.183154 3.480494 3.920157 9 H 3.439226 3.920159 3.480518 2.183187 1.089997 10 H 2.181585 3.396324 3.944567 3.456701 2.137014 11 C 4.214317 3.756229 2.455488 1.367091 2.465840 12 C 3.693744 2.465712 1.367025 2.455492 3.756195 13 H 4.856906 4.624160 3.443313 2.142944 2.713735 14 H 4.942511 4.248041 2.810629 2.176159 3.455455 15 H 4.049914 2.713571 2.142894 3.443316 4.624095 16 H 4.615016 3.455383 2.176164 2.810771 4.248191 17 S 4.706909 3.899917 2.771356 2.771331 3.899800 18 O 4.498803 3.942382 3.250320 3.250067 3.941849 19 O 6.036464 5.116797 3.870789 3.870879 5.116865 6 7 8 9 10 6 C 0.000000 7 H 2.181571 0.000000 8 H 3.439240 2.495080 0.000000 9 H 2.135275 4.308103 5.009980 0.000000 10 H 1.089596 2.462000 4.308134 2.495037 0.000000 11 C 3.693858 5.302106 4.625154 2.679521 4.596527 12 C 4.214236 4.596407 2.679356 4.625155 5.302022 13 H 4.050083 5.917925 5.564997 2.480815 4.777785 14 H 4.615026 6.026277 4.955849 3.708460 5.568194 15 H 4.856772 4.777601 2.480599 5.564961 5.917777 16 H 4.942596 5.568159 3.708274 4.956066 6.026375 17 S 4.706838 5.671647 4.400113 4.399920 5.671523 18 O 4.498531 5.327255 4.440124 4.439258 5.326827 19 O 6.036476 7.014029 5.503233 5.503343 7.014025 11 12 13 14 15 11 C 0.000000 12 C 2.836870 0.000000 13 H 1.084148 3.902133 0.000000 14 H 1.085670 2.701730 1.795234 0.000000 15 H 3.902165 1.084152 4.953130 3.729542 0.000000 16 H 2.701787 1.085660 3.729566 2.157600 1.795143 17 S 2.399997 2.399995 3.009454 2.475768 3.009576 18 O 3.245692 3.246041 3.653713 3.674318 3.654402 19 O 3.115843 3.115643 3.598809 2.713820 3.598618 16 17 18 19 16 H 0.000000 17 S 2.475574 0.000000 18 O 3.674374 1.422634 0.000000 19 O 2.713409 1.424570 2.577026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840269 0.725303 0.457070 2 6 0 1.796938 1.415152 -0.058530 3 6 0 0.651369 0.733511 -0.655650 4 6 0 0.651350 -0.733099 -0.656060 5 6 0 1.796831 -1.415108 -0.059160 6 6 0 2.840190 -0.725577 0.456790 7 1 0 3.703748 1.230724 0.888540 8 1 0 1.779897 2.505012 -0.060360 9 1 0 1.779702 -2.504968 -0.061410 10 1 0 3.703581 -1.231276 0.888120 11 6 0 -0.475299 -1.418080 -1.017170 12 6 0 -0.475212 1.418790 -1.016160 13 1 0 -0.585698 -2.476261 -0.808740 14 1 0 -1.194239 -1.078131 -1.756250 15 1 0 -0.585463 2.476869 -0.807120 16 1 0 -1.194382 1.079469 -1.755290 17 16 0 -1.809860 -0.000102 0.385780 18 8 0 -1.407030 -0.001001 1.750190 19 8 0 -3.118970 0.000357 -0.176030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773747 0.7023961 0.6576011 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 337.5481608657 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) = 0.368424081626E-02 A.U. after 21 cycles NFock= 20 Conv=0.54D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17803 -1.10891 -1.09289 -1.03208 -0.99869 Alpha occ. eigenvalues -- -0.91163 -0.85773 -0.78177 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62057 -0.60247 -0.55281 -0.55241 Alpha occ. eigenvalues -- -0.54177 -0.53769 -0.53234 -0.52074 -0.51075 Alpha occ. eigenvalues -- -0.48241 -0.46648 -0.44276 -0.43364 -0.43049 Alpha occ. eigenvalues -- -0.41483 -0.40132 -0.33006 -0.32981 Alpha virt. eigenvalues -- -0.05277 -0.01506 0.01754 0.02748 0.04348 Alpha virt. eigenvalues -- 0.08167 0.10360 0.12930 0.13323 0.14641 Alpha virt. eigenvalues -- 0.15855 0.17092 0.17721 0.18394 0.19704 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20416 0.20837 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22089 0.29287 0.29742 Alpha virt. eigenvalues -- 0.30417 0.30738 0.34128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173468 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943831 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124337 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844185 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849626 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405868 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.405859 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823711 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834291 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823704 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.708646 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.660829 Mulliken charges: 1 1 C -0.124339 2 C -0.173468 3 C 0.056139 4 C 0.056169 5 C -0.173462 6 C -0.124337 7 H 0.150372 8 H 0.155812 9 H 0.155815 10 H 0.150374 11 C -0.405868 12 C -0.405859 13 H 0.165709 14 H 0.176289 15 H 0.165709 16 H 0.176296 17 S 1.291354 18 O -0.631875 19 O -0.660829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026032 2 C -0.017657 3 C 0.056139 4 C 0.056169 5 C -0.017647 6 C 0.026036 11 C -0.063869 12 C -0.063854 17 S 1.291354 18 O -0.631875 19 O -0.660829 APT charges: 1 1 C -0.124339 2 C -0.173468 3 C 0.056139 4 C 0.056169 5 C -0.173462 6 C -0.124337 7 H 0.150372 8 H 0.155812 9 H 0.155815 10 H 0.150374 11 C -0.405868 12 C -0.405859 13 H 0.165709 14 H 0.176289 15 H 0.165709 16 H 0.176296 17 S 1.291354 18 O -0.631875 19 O -0.660829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026032 2 C -0.017657 3 C 0.056139 4 C 0.056169 5 C -0.017647 6 C 0.026036 11 C -0.063869 12 C -0.063854 17 S 1.291354 18 O -0.631875 19 O -0.660829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2659 Y= 0.0013 Z= -1.9196 Tot= 3.7882 N-N= 3.375481608657D+02 E-N=-6.032047976923D+02 KE=-3.433736456703D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.926 -0.015 80.327 30.982 -0.004 56.431 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 -0.000011190 -0.000009075 -0.000002275 2 6 0.000012410 0.000000324 0.000006636 3 6 0.000032035 -0.000091826 0.000010536 4 6 -0.000018419 0.000055310 -0.000008178 5 6 -0.000012607 -0.000002794 -0.000002469 6 6 -0.000005726 0.000013773 -0.000002661 7 1 -0.000005207 0.000005505 -0.000005435 8 1 0.000010777 -0.000002499 0.000009892 9 1 0.000006535 0.000003888 0.000006901 10 1 -0.000005164 -0.000003158 -0.000006028 11 6 0.002661303 -0.002846937 -0.002786791 12 6 0.002602234 0.002887850 -0.002809719 13 1 0.000024277 -0.000002697 -0.000008869 14 1 0.000005158 0.000011038 0.000001499 15 1 0.000024561 0.000005876 -0.000004574 16 1 0.000004519 -0.000017870 -0.000007664 17 16 -0.005284591 -0.000008951 0.005601816 18 8 -0.000001884 0.000002949 0.000020066 19 8 -0.000039022 -0.000000706 -0.000012681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005601816 RMS 0.001359084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003496142 RMS 0.000539755 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 --- -0.02421 0.00523 0.00595 0.00696 0.00823 Eigenvalues --- 0.00864 0.01058 0.01397 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02022 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03576 0.04286 0.06528 0.07905 0.10220 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11465 Eigenvalues --- 0.14752 0.14852 0.15953 0.22828 0.23460 Eigenvalues --- 0.25899 0.26182 0.26980 0.27101 0.27502 Eigenvalues --- 0.27975 0.30254 0.36631 0.38662 0.42333 Eigenvalues --- 0.49921 0.52535 0.57244 0.61342 0.64364 Eigenvalues --- 0.70759 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D18 1 0.51768 0.51766 -0.30377 0.30375 0.24363 D31 R19 R20 A29 A41 1 -0.24362 0.12666 0.12660 -0.10408 0.08356 RFO step: Lambda0=9.788540019D-04 Lambda=-2.32518056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072295 RMS(Int)= 0.00052711 Iteration 2 RMS(Cart)= 0.00046426 RMS(Int)= 0.00017404 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55657 0.00000 0.00000 0.00402 0.00406 2.56062 R2 2.74177 0.00003 0.00000 -0.00571 -0.00564 2.73612 R3 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05893 R4 2.76024 -0.00001 0.00000 -0.00677 -0.00680 2.75344 R5 2.05979 0.00000 0.00000 -0.00021 -0.00021 2.05958 R6 2.77149 0.00057 0.00000 -0.01399 -0.01418 2.75731 R7 2.58330 0.00038 0.00000 0.01467 0.01461 2.59791 R8 2.76026 -0.00003 0.00000 -0.00679 -0.00682 2.75344 R9 2.58343 0.00031 0.00000 0.01455 0.01448 2.59791 R10 2.55655 0.00001 0.00000 0.00404 0.00407 2.56062 R11 2.05980 0.00000 0.00000 -0.00022 -0.00022 2.05958 R12 2.05904 -0.00001 0.00000 -0.00011 -0.00011 2.05892 R13 2.04874 0.00000 0.00000 -0.00005 -0.00005 2.04869 R14 2.05162 -0.00006 0.00000 0.00044 0.00058 2.05220 R15 4.53534 0.00349 0.00000 -0.07768 -0.07783 4.45751 R16 2.04875 0.00000 0.00000 -0.00006 -0.00006 2.04869 R17 2.05160 -0.00006 0.00000 0.00046 0.00060 2.05220 R18 4.53533 0.00350 0.00000 -0.07771 -0.07786 4.45747 R19 4.67852 0.00090 0.00000 0.00007 0.00021 4.67873 R20 4.67816 0.00091 0.00000 0.00046 0.00061 4.67877 R21 2.68839 0.00002 0.00000 0.00343 0.00343 2.69182 R22 2.69205 0.00004 0.00000 0.00297 0.00297 2.69502 A1 2.10575 0.00006 0.00000 -0.00103 -0.00103 2.10472 A2 2.12415 -0.00004 0.00000 -0.00149 -0.00149 2.12266 A3 2.05328 -0.00002 0.00000 0.00252 0.00251 2.05579 A4 2.12078 -0.00001 0.00000 -0.00196 -0.00205 2.11873 A5 2.12063 -0.00001 0.00000 -0.00113 -0.00109 2.11954 A6 2.04167 0.00002 0.00000 0.00306 0.00310 2.04477 A7 2.05646 -0.00005 0.00000 0.00291 0.00298 2.05944 A8 2.11789 0.00001 0.00000 0.00103 0.00136 2.11925 A9 2.09579 0.00007 0.00000 -0.00598 -0.00646 2.08933 A10 2.05646 -0.00005 0.00000 0.00291 0.00298 2.05944 A11 2.09571 0.00010 0.00000 -0.00590 -0.00638 2.08932 A12 2.11798 -0.00002 0.00000 0.00094 0.00127 2.11925 A13 2.12078 -0.00001 0.00000 -0.00196 -0.00205 2.11873 A14 2.04170 0.00001 0.00000 0.00303 0.00307 2.04477 A15 2.12060 -0.00001 0.00000 -0.00110 -0.00106 2.11954 A16 2.10574 0.00006 0.00000 -0.00103 -0.00102 2.10472 A17 2.05330 -0.00002 0.00000 0.00250 0.00250 2.05579 A18 2.12414 -0.00004 0.00000 -0.00147 -0.00147 2.12266 A19 2.12021 0.00009 0.00000 -0.00582 -0.00582 2.11439 A20 2.17568 0.00008 0.00000 -0.00842 -0.00909 2.16659 A21 1.57862 0.00064 0.00000 0.01970 0.01990 1.59852 A22 1.94880 0.00000 0.00000 0.00171 0.00132 1.95012 A23 1.99069 -0.00017 0.00000 -0.01618 -0.01628 1.97442 A24 2.12022 0.00009 0.00000 -0.00583 -0.00583 2.11439 A25 2.17582 0.00007 0.00000 -0.00855 -0.00922 2.16660 A26 1.57867 0.00063 0.00000 0.01965 0.01985 1.59852 A27 1.94866 0.00000 0.00000 0.00184 0.00146 1.95012 A28 1.99085 -0.00017 0.00000 -0.01636 -0.01646 1.97439 A29 1.26463 -0.00077 0.00000 0.01802 0.01771 1.28235 A30 1.17432 -0.00043 0.00000 0.01569 0.01582 1.19014 A31 1.98538 0.00005 0.00000 -0.00494 -0.00483 1.98055 A32 1.85527 0.00020 0.00000 0.01906 0.01886 1.87413 A33 1.17423 -0.00043 0.00000 0.01578 0.01591 1.19014 A34 1.98575 0.00004 0.00000 -0.00538 -0.00528 1.98046 A35 1.85508 0.00020 0.00000 0.01926 0.01906 1.87415 A36 0.90177 -0.00007 0.00000 0.01311 0.01374 0.91551 A37 2.43273 -0.00016 0.00000 -0.00220 -0.00238 2.43035 A38 1.45799 0.00025 0.00000 0.02012 0.02009 1.47808 A39 2.43312 -0.00016 0.00000 -0.00267 -0.00286 2.43026 A40 1.45780 0.00025 0.00000 0.02032 0.02029 1.47809 A41 2.26327 -0.00004 0.00000 -0.02381 -0.02384 2.23942 D1 -0.02214 0.00006 0.00000 -0.00441 -0.00440 -0.02655 D2 3.13541 0.00006 0.00000 -0.00199 -0.00199 3.13342 D3 3.12387 0.00002 0.00000 -0.00370 -0.00370 3.12017 D4 -0.00176 0.00002 0.00000 -0.00129 -0.00129 -0.00305 D5 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D6 -3.13728 -0.00004 0.00000 0.00061 0.00061 -3.13667 D7 3.13743 0.00004 0.00000 -0.00077 -0.00078 3.13665 D8 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D9 0.02143 -0.00006 0.00000 0.00446 0.00447 0.02590 D10 2.99024 0.00014 0.00000 -0.00960 -0.00961 2.98063 D11 -3.13543 -0.00006 0.00000 0.00211 0.00212 -3.13331 D12 -0.16662 0.00014 0.00000 -0.01195 -0.01196 -0.17858 D13 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D14 2.97124 0.00019 0.00000 -0.01335 -0.01323 2.95801 D15 -2.97095 -0.00019 0.00000 0.01300 0.01288 -2.95807 D16 0.00016 0.00000 0.00000 -0.00019 -0.00019 -0.00003 D17 -0.07748 0.00001 0.00000 -0.01868 -0.01870 -0.09617 D18 2.74464 0.00070 0.00000 -0.06907 -0.06890 2.67574 D19 -2.15237 -0.00025 0.00000 -0.01048 -0.01047 -2.16284 D20 2.88749 0.00020 0.00000 -0.03216 -0.03207 2.85541 D21 -0.57358 0.00089 0.00000 -0.08255 -0.08228 -0.65586 D22 0.81259 -0.00006 0.00000 -0.02396 -0.02384 0.78875 D23 -0.02160 0.00006 0.00000 -0.00425 -0.00426 -0.02586 D24 3.13522 0.00006 0.00000 -0.00187 -0.00188 3.13335 D25 -2.99041 -0.00014 0.00000 0.00982 0.00983 -2.98059 D26 0.16641 -0.00014 0.00000 0.01220 0.01221 0.17862 D27 -2.88746 -0.00020 0.00000 0.03214 0.03204 -2.85541 D28 0.57358 -0.00089 0.00000 0.08254 0.08227 0.65586 D29 -0.81279 0.00006 0.00000 0.02420 0.02408 -0.78870 D30 0.07752 -0.00001 0.00000 0.01863 0.01865 0.09617 D31 -2.74462 -0.00070 0.00000 0.06904 0.06888 -2.67574 D32 2.15219 0.00025 0.00000 0.01070 0.01069 2.16288 D33 0.02209 -0.00006 0.00000 0.00445 0.00445 0.02655 D34 -3.12390 -0.00002 0.00000 0.00373 0.00373 -3.12017 D35 -3.13542 -0.00006 0.00000 0.00200 0.00200 -3.13342 D36 0.00177 -0.00002 0.00000 0.00128 0.00128 0.00305 D37 0.89305 -0.00048 0.00000 -0.01588 -0.01592 0.87713 D38 1.36120 -0.00051 0.00000 -0.01631 -0.01647 1.34473 D39 -1.00646 -0.00025 0.00000 -0.01726 -0.01725 -1.02372 D40 2.67955 -0.00050 0.00000 0.00400 0.00417 2.68373 D41 3.07690 -0.00009 0.00000 -0.01690 -0.01703 3.05987 D42 -2.73813 -0.00012 0.00000 -0.01733 -0.01758 -2.75571 D43 1.17739 0.00015 0.00000 -0.01828 -0.01837 1.15903 D44 -1.41978 -0.00011 0.00000 0.00298 0.00306 -1.41671 D45 -0.89299 0.00049 0.00000 0.01582 0.01586 -0.87713 D46 -1.36111 0.00052 0.00000 0.01622 0.01638 -1.34474 D47 1.00605 0.00025 0.00000 0.01779 0.01777 1.02382 D48 -2.67975 0.00051 0.00000 -0.00379 -0.00396 -2.68371 D49 -3.07694 0.00009 0.00000 0.01694 0.01707 -3.05987 D50 2.73813 0.00012 0.00000 0.01734 0.01759 2.75571 D51 -1.17790 -0.00015 0.00000 0.01890 0.01898 -1.15892 D52 1.41949 0.00011 0.00000 -0.00267 -0.00275 1.41674 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.096925 0.001800 NO RMS Displacement 0.020734 0.001200 NO Predicted change in Energy= 3.909398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849320 0.723772 0.448972 2 6 0 1.799424 1.413537 -0.058991 3 6 0 0.656162 0.729756 -0.649257 4 6 0 0.656136 -0.729350 -0.649706 5 6 0 1.799388 -1.413537 -0.059892 6 6 0 2.849304 -0.724122 0.448506 7 1 0 3.714842 1.231574 0.873351 8 1 0 1.781567 2.503273 -0.058844 9 1 0 1.781507 -2.503272 -0.060447 10 1 0 3.714818 -1.232216 0.872551 11 6 0 -0.487074 -1.410553 -0.994652 12 6 0 -0.487010 1.411217 -0.993813 13 1 0 -0.606632 -2.461629 -0.757449 14 1 0 -1.173594 -1.093596 -1.774124 15 1 0 -0.606532 2.462152 -0.755968 16 1 0 -1.173524 1.094769 -1.773498 17 16 0 -1.812887 -0.000022 0.353169 18 8 0 -1.428479 -0.000341 1.724769 19 8 0 -3.129006 0.000158 -0.196115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355023 0.000000 3 C 2.452771 1.457058 0.000000 4 C 2.851090 2.499604 1.459106 0.000000 5 C 2.435033 2.827074 2.499604 1.457058 0.000000 6 C 1.447893 2.435034 2.851091 2.452771 1.355023 7 H 1.089536 2.138036 3.453358 3.939621 3.396545 8 H 2.136492 1.089882 2.181854 3.473552 3.916850 9 H 3.437083 3.916850 3.473552 2.181853 1.089881 10 H 2.180458 3.396545 3.939621 3.453358 2.138037 11 C 4.215557 3.752202 2.450961 1.374756 2.470160 12 C 3.699366 2.470158 1.374755 2.450964 3.752208 13 H 4.852405 4.614527 3.433845 2.146388 2.715514 14 H 4.942552 4.250439 2.817436 2.178279 3.446676 15 H 4.051760 2.715509 2.146387 3.433848 4.614535 16 H 4.610888 3.446675 2.178280 2.817441 4.250441 17 S 4.719029 3.900873 2.762903 2.762925 3.900919 18 O 4.522341 3.949710 3.242649 3.242716 3.949843 19 O 6.056413 5.128924 3.881385 3.881395 5.128953 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437083 2.494746 0.000000 9 H 2.136492 4.307997 5.006544 0.000000 10 H 1.089536 2.463791 4.307997 2.494746 0.000000 11 C 3.699366 5.303430 4.619578 2.685746 4.601537 12 C 4.215561 4.601536 2.685739 4.619585 5.303435 13 H 4.051759 5.913916 5.553539 2.488123 4.779465 14 H 4.610890 6.025973 4.961111 3.695469 5.560636 15 H 4.852412 4.779464 2.488109 5.553550 5.913924 16 H 4.942551 5.560634 3.695468 4.961114 6.025971 17 S 4.719050 5.687109 4.399583 4.399660 5.687142 18 O 4.522404 5.356891 4.444519 4.444735 5.356986 19 O 6.056427 7.035510 5.513452 5.513502 7.035533 11 12 13 14 15 11 C 0.000000 12 C 2.821771 0.000000 13 H 1.084122 3.881896 0.000000 14 H 1.085978 2.711895 1.796270 0.000000 15 H 3.881892 1.084122 4.923782 3.741864 0.000000 16 H 2.711910 1.085978 3.741883 2.188366 1.796270 17 S 2.358813 2.358793 2.957708 2.475879 2.957664 18 O 3.204714 3.204614 3.590930 3.674564 3.590755 19 O 3.099609 3.099605 3.569015 2.740447 3.568995 16 17 18 19 16 H 0.000000 17 S 2.475896 0.000000 18 O 3.674526 1.424449 0.000000 19 O 2.740478 1.426143 2.565460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853538 0.723996 0.444545 2 6 0 1.801656 1.413537 -0.059601 3 6 0 0.656138 0.729497 -0.645175 4 6 0 0.656161 -0.729609 -0.645079 5 6 0 1.801715 -1.413537 -0.059446 6 6 0 2.853570 -0.723897 0.444620 7 1 0 3.720681 1.231986 0.865375 8 1 0 1.783762 2.503272 -0.059792 9 1 0 1.783870 -2.503273 -0.059525 10 1 0 3.720740 -1.231805 0.865495 11 6 0 -0.488354 -1.410979 -0.985335 12 6 0 -0.488385 1.410792 -0.985551 13 1 0 -0.606955 -2.461970 -0.747278 14 1 0 -1.177902 -1.094336 -1.762258 15 1 0 -0.607020 2.461812 -0.747636 16 1 0 -1.177906 1.094029 -1.762450 17 16 0 -1.808980 0.000012 0.367088 18 8 0 -1.419258 0.000218 1.737188 19 8 0 -3.127219 -0.000057 -0.177089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118091 0.7016870 0.6547813 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 337.8188540831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 -0.000105 -0.000011 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398203898874E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234855 -0.000497679 0.000098082 2 6 -0.000433048 -0.000013730 -0.000372451 3 6 0.001264525 -0.000969905 0.000539179 4 6 0.001262303 0.000969183 0.000539927 5 6 -0.000433234 0.000013839 -0.000371926 6 6 0.000234942 0.000497570 0.000098305 7 1 -0.000012268 -0.000006826 0.000007537 8 1 -0.000005260 -0.000008757 0.000007505 9 1 -0.000005342 0.000008778 0.000007572 10 1 -0.000012264 0.000006820 0.000007535 11 6 -0.001842086 -0.000105924 0.000495352 12 6 -0.001844773 0.000106172 0.000495723 13 1 0.000047684 -0.000036540 -0.000038603 14 1 0.000161091 -0.000061529 -0.000253725 15 1 0.000047934 0.000036822 -0.000038937 16 1 0.000161387 0.000061338 -0.000253455 17 16 0.001109987 0.000001651 -0.000838023 18 8 -0.000083390 -0.000001021 -0.000149574 19 8 0.000146956 -0.000000264 0.000019978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844773 RMS 0.000536840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184560 RMS 0.000221990 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03319 0.00523 0.00595 0.00699 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01594 0.01608 Eigenvalues --- 0.01733 0.01967 0.02038 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03509 Eigenvalues --- 0.03595 0.04327 0.06521 0.07894 0.10206 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11461 Eigenvalues --- 0.14752 0.14851 0.15949 0.22821 0.23452 Eigenvalues --- 0.25897 0.26181 0.26974 0.27099 0.27501 Eigenvalues --- 0.27975 0.30242 0.36524 0.38661 0.42331 Eigenvalues --- 0.49921 0.52531 0.57241 0.61220 0.64364 Eigenvalues --- 0.70754 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.52245 -0.52242 0.29989 -0.29987 0.24695 D18 R19 R20 A29 R9 1 -0.24694 -0.11461 -0.11450 0.10695 0.08544 RFO step: Lambda0=6.713225032D-05 Lambda=-1.95022436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406561 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00025 0.00000 -0.00028 -0.00027 2.56035 R2 2.73612 -0.00042 0.00000 0.00023 0.00023 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75344 -0.00032 0.00000 0.00059 0.00058 2.75403 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75731 -0.00059 0.00000 0.00169 0.00168 2.75899 R7 2.59791 0.00118 0.00000 -0.00114 -0.00114 2.59677 R8 2.75344 -0.00032 0.00000 0.00059 0.00059 2.75403 R9 2.59791 0.00118 0.00000 -0.00114 -0.00114 2.59677 R10 2.56062 0.00025 0.00000 -0.00028 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R14 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R15 4.45751 -0.00072 0.00000 0.02066 0.02066 4.47817 R16 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R17 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R18 4.45747 -0.00072 0.00000 0.02072 0.02072 4.47819 R19 4.67873 -0.00004 0.00000 0.00792 0.00792 4.68666 R20 4.67877 -0.00004 0.00000 0.00788 0.00788 4.68665 R21 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69065 R22 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A5 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A7 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A8 2.11925 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A9 2.08933 -0.00006 0.00000 0.00219 0.00217 2.09150 A10 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A11 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A12 2.11925 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A13 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A14 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A15 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A20 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A21 1.59852 -0.00017 0.00000 -0.00492 -0.00491 1.59361 A22 1.95012 0.00010 0.00000 0.00091 0.00090 1.95103 A23 1.97442 0.00013 0.00000 0.00419 0.00419 1.97860 A24 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A25 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A26 1.59852 -0.00017 0.00000 -0.00492 -0.00491 1.59361 A27 1.95012 0.00011 0.00000 0.00091 0.00091 1.95103 A28 1.97439 0.00013 0.00000 0.00423 0.00423 1.97861 A29 1.28235 0.00033 0.00000 -0.00400 -0.00401 1.27834 A30 1.19014 0.00015 0.00000 -0.00421 -0.00420 1.18593 A31 1.98055 0.00001 0.00000 0.00253 0.00253 1.98308 A32 1.87413 -0.00012 0.00000 -0.00596 -0.00597 1.86816 A33 1.19014 0.00015 0.00000 -0.00422 -0.00421 1.18593 A34 1.98046 0.00001 0.00000 0.00264 0.00264 1.98310 A35 1.87415 -0.00012 0.00000 -0.00597 -0.00599 1.86816 A36 0.91551 0.00002 0.00000 -0.00369 -0.00367 0.91184 A37 2.43035 0.00004 0.00000 0.00137 0.00136 2.43171 A38 1.47808 -0.00008 0.00000 -0.00564 -0.00565 1.47243 A39 2.43026 0.00004 0.00000 0.00148 0.00148 2.43174 A40 1.47809 -0.00008 0.00000 -0.00565 -0.00566 1.47243 A41 2.23942 0.00002 0.00000 0.00571 0.00571 2.24513 D1 -0.02655 0.00000 0.00000 0.00060 0.00060 -0.02595 D2 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D3 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D4 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D7 3.13665 -0.00001 0.00000 0.00004 0.00003 3.13669 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.02590 0.00000 0.00000 -0.00061 -0.00061 0.02529 D10 2.98063 -0.00001 0.00000 0.00502 0.00502 2.98565 D11 -3.13331 0.00001 0.00000 -0.00009 -0.00009 -3.13340 D12 -0.17858 -0.00001 0.00000 0.00554 0.00554 -0.17304 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 2.95801 -0.00001 0.00000 0.00523 0.00524 2.96325 D15 -2.95807 0.00001 0.00000 -0.00517 -0.00518 -2.96324 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -0.09617 0.00000 0.00000 0.00196 0.00196 -0.09421 D18 2.67574 -0.00030 0.00000 0.00992 0.00993 2.68567 D19 -2.16284 -0.00003 0.00000 -0.00011 -0.00011 -2.16295 D20 2.85541 0.00000 0.00000 0.00741 0.00741 2.86283 D21 -0.65586 -0.00031 0.00000 0.01537 0.01538 -0.64048 D22 0.78875 -0.00004 0.00000 0.00534 0.00534 0.79409 D23 -0.02586 0.00000 0.00000 0.00057 0.00057 -0.02530 D24 3.13335 -0.00001 0.00000 0.00005 0.00005 3.13340 D25 -2.98059 0.00001 0.00000 -0.00507 -0.00507 -2.98565 D26 0.17862 0.00001 0.00000 -0.00559 -0.00558 0.17304 D27 -2.85541 0.00000 0.00000 -0.00741 -0.00741 -2.86283 D28 0.65586 0.00031 0.00000 -0.01537 -0.01537 0.64048 D29 -0.78870 0.00004 0.00000 -0.00539 -0.00540 -0.79410 D30 0.09617 0.00000 0.00000 -0.00196 -0.00196 0.09421 D31 -2.67574 0.00030 0.00000 -0.00992 -0.00992 -2.68566 D32 2.16288 0.00003 0.00000 0.00006 0.00006 2.16294 D33 0.02655 0.00000 0.00000 -0.00060 -0.00059 0.02595 D34 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D35 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D36 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87713 0.00014 0.00000 0.00311 0.00310 0.88023 D38 1.34473 0.00010 0.00000 0.00246 0.00246 1.34719 D39 -1.02372 0.00002 0.00000 0.00205 0.00205 -1.02167 D40 2.68373 0.00013 0.00000 -0.00293 -0.00291 2.68081 D41 3.05987 0.00007 0.00000 0.00295 0.00294 3.06281 D42 -2.75571 0.00003 0.00000 0.00230 0.00229 -2.75342 D43 1.15903 -0.00005 0.00000 0.00189 0.00189 1.16092 D44 -1.41671 0.00006 0.00000 -0.00309 -0.00308 -1.41979 D45 -0.87713 -0.00014 0.00000 -0.00310 -0.00310 -0.88023 D46 -1.34474 -0.00010 0.00000 -0.00245 -0.00245 -1.34718 D47 1.02382 -0.00002 0.00000 -0.00218 -0.00218 1.02164 D48 -2.68371 -0.00013 0.00000 0.00292 0.00291 -2.68081 D49 -3.05987 -0.00007 0.00000 -0.00296 -0.00295 -3.06281 D50 2.75571 -0.00003 0.00000 -0.00231 -0.00230 2.75342 D51 -1.15892 0.00005 0.00000 -0.00203 -0.00203 -1.16095 D52 1.41674 -0.00006 0.00000 0.00307 0.00306 1.41979 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.019300 0.001800 NO RMS Displacement 0.004066 0.001200 NO Predicted change in Energy= 2.388194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848600 0.723839 0.449454 2 6 0 1.798871 1.413595 -0.058481 3 6 0 0.654769 0.730212 -0.648345 4 6 0 0.654734 -0.729782 -0.648784 5 6 0 1.798799 -1.413576 -0.059327 6 6 0 2.848563 -0.724177 0.449021 7 1 0 3.714193 1.231498 0.873853 8 1 0 1.781173 2.503346 -0.058351 9 1 0 1.781045 -2.503326 -0.059847 10 1 0 3.714129 -1.232135 0.873118 11 6 0 -0.484937 -1.413275 -0.998467 12 6 0 -0.484869 1.413971 -0.997610 13 1 0 -0.601515 -2.465973 -0.767663 14 1 0 -1.175824 -1.091349 -1.771878 15 1 0 -0.601393 2.466536 -0.766173 16 1 0 -1.175778 1.092544 -1.771208 17 16 0 -1.814954 -0.000040 0.361502 18 8 0 -1.430229 -0.000494 1.732372 19 8 0 -3.127649 0.000156 -0.194626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354877 0.000000 3 C 2.453181 1.457368 0.000000 4 C 2.851699 2.500315 1.459994 0.000000 5 C 2.435052 2.827171 2.500315 1.457367 0.000000 6 C 1.448016 2.435052 2.851699 2.453180 1.354877 7 H 1.089534 2.137958 3.453758 3.940220 3.396465 8 H 2.136332 1.089895 2.181945 3.474276 3.916962 9 H 3.437100 3.916962 3.474276 2.181945 1.089895 10 H 2.180473 3.396465 3.940220 3.453758 2.137958 11 C 4.216183 3.753738 2.452764 1.374150 2.469298 12 C 3.698958 2.469298 1.374150 2.452763 3.753736 13 H 4.853819 4.616908 3.436289 2.146311 2.714919 14 H 4.942187 4.249622 2.816289 2.177846 3.447469 15 H 4.051814 2.714918 2.146310 3.436289 4.616906 16 H 4.611171 3.447469 2.177845 2.816288 4.249621 17 S 4.720219 3.903137 2.766332 2.766325 3.903125 18 O 4.525363 3.953971 3.247917 3.247897 3.953936 19 O 6.054264 5.127080 3.878857 3.878852 5.127069 6 7 8 9 10 6 C 0.000000 7 H 2.180473 0.000000 8 H 3.437100 2.494627 0.000000 9 H 2.136332 4.307873 5.006673 0.000000 10 H 1.089534 2.463633 4.307873 2.494627 0.000000 11 C 3.698959 5.304064 4.621579 2.684007 4.600847 12 C 4.216181 4.600846 2.684007 4.621578 5.304062 13 H 4.051815 5.915336 5.556479 2.485757 4.779048 14 H 4.611171 6.025593 4.960025 3.696999 5.561246 15 H 4.853817 4.779047 2.485758 5.556477 5.915333 16 H 4.942187 5.561247 3.697000 4.960024 6.025594 17 S 4.720214 5.687763 4.401744 4.401725 5.687755 18 O 4.525347 5.359098 4.448484 4.448427 5.359074 19 O 6.054259 7.033396 5.511903 5.511884 7.033388 11 12 13 14 15 11 C 0.000000 12 C 2.827246 0.000000 13 H 1.083990 3.888502 0.000000 14 H 1.085875 2.711741 1.796627 0.000000 15 H 3.888503 1.083990 4.932509 3.741652 0.000000 16 H 2.711737 1.085875 3.741647 2.183893 1.796627 17 S 2.369745 2.369755 2.971240 2.480071 2.971258 18 O 3.216677 3.216710 3.607704 3.678921 3.607760 19 O 3.102882 3.102893 3.576523 2.736554 3.576544 16 17 18 19 16 H 0.000000 17 S 2.480068 0.000000 18 O 3.678934 1.423833 0.000000 19 O 2.736554 1.425640 2.567988 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852701 0.723992 0.446809 2 6 0 1.801642 1.413585 -0.058592 3 6 0 0.656025 0.730013 -0.645287 4 6 0 0.656017 -0.729981 -0.645315 5 6 0 1.801624 -1.413586 -0.058639 6 6 0 2.852691 -0.724024 0.446785 7 1 0 3.719383 1.231788 0.868813 8 1 0 1.783923 2.503336 -0.058723 9 1 0 1.783890 -2.503337 -0.058805 10 1 0 3.719367 -1.231845 0.868775 11 6 0 -0.484545 -1.413594 -0.991842 12 6 0 -0.484530 1.413651 -0.991784 13 1 0 -0.600501 -2.466230 -0.760438 14 1 0 -1.177445 -1.091901 -1.763546 15 1 0 -0.600474 2.466279 -0.760341 16 1 0 -1.177441 1.091992 -1.763493 17 16 0 -1.811051 -0.000002 0.371179 18 8 0 -1.422766 -0.000060 1.741046 19 8 0 -3.125188 0.000012 -0.181536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039431 0.7010159 0.6546253 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 337.6913827791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000330 0.000005 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400101203195E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036653 0.000081272 -0.000013748 2 6 0.000072501 0.000007114 0.000061234 3 6 -0.000195084 0.000160858 -0.000081862 4 6 -0.000195462 -0.000161153 -0.000082238 5 6 0.000072522 -0.000007154 0.000061151 6 6 -0.000036646 -0.000081255 -0.000013768 7 1 0.000002240 0.000000895 -0.000001192 8 1 0.000000712 0.000001334 -0.000001415 9 1 0.000000715 -0.000001347 -0.000001413 10 1 0.000002232 -0.000000896 -0.000001186 11 6 0.000320341 -0.000010691 -0.000111160 12 6 0.000320099 0.000011181 -0.000111333 13 1 -0.000011820 0.000007918 0.000009258 14 1 -0.000035905 0.000014191 0.000051045 15 1 -0.000011916 -0.000007981 0.000009340 16 1 -0.000035991 -0.000014191 0.000050910 17 16 -0.000222990 -0.000000572 0.000152329 18 8 0.000020761 0.000000313 0.000022135 19 8 -0.000029654 0.000000163 0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320341 RMS 0.000092674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175542 RMS 0.000037682 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04081 0.00523 0.00595 0.00701 0.00829 Eigenvalues --- 0.00863 0.01058 0.01397 0.01585 0.01608 Eigenvalues --- 0.01738 0.01967 0.02113 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03203 0.03509 Eigenvalues --- 0.03611 0.04360 0.06523 0.07898 0.10239 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14851 0.15951 0.22824 0.23454 Eigenvalues --- 0.25897 0.26182 0.26975 0.27099 0.27501 Eigenvalues --- 0.27975 0.30240 0.36512 0.38661 0.42330 Eigenvalues --- 0.49921 0.52529 0.57242 0.61198 0.64364 Eigenvalues --- 0.70754 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.52578 -0.52577 0.29720 -0.29719 0.24559 D18 R19 R20 A29 R9 1 -0.24558 -0.11100 -0.11090 0.10981 0.09203 RFO step: Lambda0=1.999123253D-06 Lambda=-5.97654406D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066569 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R7 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R8 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R9 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R15 4.47817 0.00014 0.00000 -0.00323 -0.00323 4.47494 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R18 4.47819 0.00014 0.00000 -0.00325 -0.00325 4.47494 R19 4.68666 0.00000 0.00000 -0.00136 -0.00136 4.68529 R20 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R21 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R22 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 A1 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A8 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A9 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A10 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A11 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A12 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A20 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A21 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97860 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A26 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97861 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.18593 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A32 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A33 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A34 1.98310 -0.00001 0.00000 -0.00069 -0.00069 1.98241 A35 1.86816 0.00002 0.00000 0.00122 0.00122 1.86938 A36 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A37 2.43171 -0.00001 0.00000 -0.00046 -0.00046 2.43125 A38 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A39 2.43174 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A40 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A41 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 D1 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D7 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D10 2.98565 0.00000 0.00000 -0.00078 -0.00078 2.98486 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D12 -0.17304 0.00000 0.00000 -0.00084 -0.00084 -0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96325 0.00000 0.00000 -0.00078 -0.00078 2.96247 D15 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D18 2.68567 0.00006 0.00000 -0.00154 -0.00154 2.68413 D19 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D20 2.86283 0.00000 0.00000 -0.00121 -0.00121 2.86162 D21 -0.64048 0.00006 0.00000 -0.00235 -0.00235 -0.64282 D22 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79325 D23 -0.02530 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D24 3.13340 0.00000 0.00000 0.00001 0.00001 3.13340 D25 -2.98565 0.00000 0.00000 0.00079 0.00079 -2.98486 D26 0.17304 0.00000 0.00000 0.00084 0.00084 0.17388 D27 -2.86283 0.00000 0.00000 0.00121 0.00121 -2.86162 D28 0.64048 -0.00006 0.00000 0.00234 0.00234 0.64282 D29 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D30 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D31 -2.68566 -0.00006 0.00000 0.00153 0.00153 -2.68413 D32 2.16294 0.00000 0.00000 0.00005 0.00005 2.16298 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D35 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D38 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D39 -1.02167 0.00000 0.00000 -0.00007 -0.00007 -1.02173 D40 2.68081 -0.00002 0.00000 0.00069 0.00069 2.68150 D41 3.06281 -0.00001 0.00000 -0.00046 -0.00047 3.06235 D42 -2.75342 0.00000 0.00000 -0.00036 -0.00036 -2.75377 D43 1.16092 0.00001 0.00000 -0.00005 -0.00005 1.16087 D44 -1.41979 -0.00001 0.00000 0.00071 0.00071 -1.41908 D45 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D46 -1.34718 0.00002 0.00000 0.00038 0.00038 -1.34681 D47 1.02164 0.00000 0.00000 0.00010 0.00010 1.02174 D48 -2.68081 0.00002 0.00000 -0.00070 -0.00070 -2.68151 D49 -3.06281 0.00001 0.00000 0.00047 0.00047 -3.06235 D50 2.75342 0.00000 0.00000 0.00036 0.00036 2.75377 D51 -1.16095 -0.00001 0.00000 0.00008 0.00008 -1.16087 D52 1.41979 0.00001 0.00000 -0.00072 -0.00072 1.41907 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy= 7.007825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848704 0.723822 0.449428 2 6 0 1.798961 1.413587 -0.058556 3 6 0 0.655006 0.730135 -0.648474 4 6 0 0.654973 -0.729711 -0.648916 5 6 0 1.798897 -1.413572 -0.059412 6 6 0 2.848671 -0.724162 0.448989 7 1 0 3.714271 1.231509 0.873847 8 1 0 1.781246 2.503335 -0.058435 9 1 0 1.781131 -2.503319 -0.059950 10 1 0 3.714215 -1.232146 0.873101 11 6 0 -0.485271 -1.412864 -0.997917 12 6 0 -0.485207 1.413552 -0.997061 13 1 0 -0.602348 -2.465295 -0.766084 14 1 0 -1.175467 -1.091671 -1.772270 15 1 0 -0.602236 2.465848 -0.764590 16 1 0 -1.175417 1.092859 -1.771607 17 16 0 -1.814696 -0.000037 0.360077 18 8 0 -1.429602 -0.000460 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.853627 4.616559 3.435921 2.146355 2.715048 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952906 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.051849 5.915145 5.556040 2.486171 4.779153 14 H 4.611154 6.025664 4.960186 3.696790 5.561178 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447518 4.447519 5.358339 19 O 6.054802 7.033903 5.512360 5.512361 7.033903 11 12 13 14 15 11 C 0.000000 12 C 2.826416 0.000000 13 H 1.084004 3.887484 0.000000 14 H 1.085890 2.711743 1.796585 0.000000 15 H 3.887484 1.084004 4.931144 3.741651 0.000000 16 H 2.711743 1.085890 3.741651 2.184530 1.796585 17 S 2.368037 2.368037 2.969095 2.479351 2.969095 18 O 3.214552 3.214551 3.604847 3.678023 3.604846 19 O 3.102675 3.102674 3.575550 2.737529 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058782 3 6 0 0.656046 0.729923 -0.645263 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231828 0.868269 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990838 12 6 0 -0.485162 1.413208 -0.990839 13 1 0 -0.601559 -2.465572 -0.758357 14 1 0 -1.177546 -1.092266 -1.763338 15 1 0 -0.601560 2.465571 -0.758358 16 1 0 -1.177547 1.092265 -1.763338 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421823 0.000001 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011203 0.6546369 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 337.7116781116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000067 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173704253E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001115 0.000002699 -0.000000383 2 6 0.000002355 0.000000425 0.000002194 3 6 -0.000006216 0.000005276 -0.000002739 4 6 -0.000006285 -0.000005326 -0.000002751 5 6 0.000002353 -0.000000427 0.000002180 6 6 -0.000001129 -0.000002693 -0.000000386 7 1 0.000000079 0.000000034 -0.000000044 8 1 0.000000051 0.000000059 -0.000000094 9 1 0.000000053 -0.000000053 -0.000000098 10 1 0.000000085 -0.000000035 -0.000000042 11 6 0.000009587 -0.000000358 -0.000004382 12 6 0.000009528 0.000000378 -0.000004392 13 1 -0.000000518 0.000000399 0.000000552 14 1 -0.000000869 0.000000191 0.000001659 15 1 -0.000000519 -0.000000385 0.000000560 16 1 -0.000000868 -0.000000204 0.000001635 17 16 -0.000005686 0.000000094 0.000005509 18 8 0.000000047 -0.000000038 0.000001200 19 8 -0.000000932 -0.000000038 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009587 RMS 0.000002910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005449 RMS 0.000001188 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03914 0.00523 0.00595 0.00698 0.00830 Eigenvalues --- 0.00863 0.01058 0.01397 0.01506 0.01608 Eigenvalues --- 0.01740 0.01967 0.02135 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03022 0.03211 0.03509 Eigenvalues --- 0.03607 0.04341 0.06522 0.07897 0.10254 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14852 0.15951 0.22823 0.23456 Eigenvalues --- 0.25898 0.26182 0.26977 0.27099 0.27501 Eigenvalues --- 0.27975 0.30245 0.36550 0.38661 0.42331 Eigenvalues --- 0.49921 0.52530 0.57242 0.61226 0.64364 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D21 D31 1 -0.52673 -0.52671 0.29564 -0.29563 0.24156 D18 R19 R20 A29 R9 1 -0.24154 -0.11659 -0.11651 0.10928 0.09023 RFO step: Lambda0=1.992998381D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A35 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D18 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D19 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00004 0.00004 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D29 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D32 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D36 0.00302 0.00000 0.00000 0.00000 0.00000 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 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D52 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.108656D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 1.084 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,15) 1.084 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,17) 2.368 -DE/DX = 0.0 ! ! R19 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,13) 121.1927 -DE/DX = 0.0 ! ! A20 A(4,11,14) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3262 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,12,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,12,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,12,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,12,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,12) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.584 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1079 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,18) 113.5839 -DE/DX = 0.0 ! ! A35 A(12,17,19) 107.1078 -DE/DX = 0.0 ! ! A36 A(14,17,16) 52.2773 -DE/DX = 0.0 ! ! A37 A(14,17,18) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,17,19) 84.4334 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7373 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -169.7373 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 153.7893 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) -123.9299 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) 163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) -36.8311 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -163.9587 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 36.8311 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -153.7893 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9299 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) -58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) 153.6389 -DE/DX = 0.0 ! ! D41 D(13,11,17,12) 175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 66.5129 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -81.3071 -DE/DX = 0.0 ! ! D45 D(3,12,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,17,14) -77.1664 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) 58.5412 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) -153.639 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(15,12,17,14) 157.7797 -DE/DX = 0.0 ! ! D51 D(15,12,17,18) -66.5128 -DE/DX = 0.0 ! ! D52 D(15,12,17,19) 81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848704 0.723822 0.449428 2 6 0 1.798961 1.413587 -0.058556 3 6 0 0.655006 0.730135 -0.648474 4 6 0 0.654973 -0.729711 -0.648916 5 6 0 1.798897 -1.413572 -0.059412 6 6 0 2.848671 -0.724162 0.448989 7 1 0 3.714271 1.231509 0.873847 8 1 0 1.781246 2.503335 -0.058435 9 1 0 1.781131 -2.503319 -0.059950 10 1 0 3.714215 -1.232146 0.873101 11 6 0 -0.485271 -1.412864 -0.997917 12 6 0 -0.485207 1.413552 -0.997061 13 1 0 -0.602348 -2.465295 -0.766084 14 1 0 -1.175467 -1.091671 -1.772270 15 1 0 -0.602236 2.465848 -0.764590 16 1 0 -1.175417 1.092859 -1.771607 17 16 0 -1.814696 -0.000037 0.360077 18 8 0 -1.429602 -0.000460 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.853627 4.616559 3.435921 2.146355 2.715048 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952906 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.051849 5.915145 5.556040 2.486171 4.779153 14 H 4.611154 6.025664 4.960186 3.696790 5.561178 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447518 4.447519 5.358339 19 O 6.054802 7.033903 5.512360 5.512361 7.033903 11 12 13 14 15 11 C 0.000000 12 C 2.826416 0.000000 13 H 1.084004 3.887484 0.000000 14 H 1.085890 2.711743 1.796585 0.000000 15 H 3.887484 1.084004 4.931144 3.741651 0.000000 16 H 2.711743 1.085890 3.741651 2.184530 1.796585 17 S 2.368037 2.368037 2.969095 2.479351 2.969095 18 O 3.214552 3.214551 3.604847 3.678023 3.604846 19 O 3.102675 3.102674 3.575550 2.737529 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058782 3 6 0 0.656046 0.729923 -0.645263 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231828 0.868269 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990838 12 6 0 -0.485162 1.413208 -0.990839 13 1 0 -0.601559 -2.465572 -0.758357 14 1 0 -1.177546 -1.092266 -1.763338 15 1 0 -0.601560 2.465571 -0.758358 16 1 0 -1.177547 1.092265 -1.763338 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421823 0.000001 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011203 0.6546369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 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 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172171 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 C -0.412626 13 H 0.165884 14 H 0.175703 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016685 6 C 0.024715 11 C -0.071040 12 C -0.071039 17 S 1.340363 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116781116D+02 E-N=-6.035222784045D+02 KE=-3.434125074410D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-201 7|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.8487040675,0.72 38216596,0.449427604|C,1.7989611918,1.4135872285,-0.0585560454|C,0.655 0063169,0.7301351794,-0.648473752|C,0.6549731001,-0.7297108307,-0.6489 159473|C,1.7988965925,-1.4135722978,-0.0594120551|C,2.8486709696,-0.72 41624643,0.4489892435|H,3.71427135,1.2315086277,0.873846574|H,1.781245 895,2.5033347219,-0.0584345079|H,1.7811314194,-2.5033188573,-0.0599503 227|H,3.714214963,-1.2321459052,0.8731008267|C,-0.4852709452,-1.412864 1971,-0.9979169933|C,-0.4852065442,1.4135518421,-0.9970606177|H,-0.602 3482526,-2.4652954918,-0.7660840729|H,-1.175466645,-1.0916709546,-1.77 22695535|H,-0.6022358436,2.465847803,-0.7645900622|H,-1.1754172906,1.0 928593976,-1.7716072598|S,-1.8146956201,-0.0000374451,0.3600774409|O,- 1.4296017234,-0.0004601345,1.73094674|O,-3.1281030012,0.0001621184,-0. 1945572391||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.682 e-009|RMSF=2.910e-006|Dipole=1.2699228,0.0002,-0.7647559|PG=C01 [X(C8H 8O2S1)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 18:23:06 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8487040675,0.7238216596,0.449427604 C,0,1.7989611918,1.4135872285,-0.0585560454 C,0,0.6550063169,0.7301351794,-0.648473752 C,0,0.6549731001,-0.7297108307,-0.6489159473 C,0,1.7988965925,-1.4135722978,-0.0594120551 C,0,2.8486709696,-0.7241624643,0.4489892435 H,0,3.71427135,1.2315086277,0.873846574 H,0,1.781245895,2.5033347219,-0.0584345079 H,0,1.7811314194,-2.5033188573,-0.0599503227 H,0,3.714214963,-1.2321459052,0.8731008267 C,0,-0.4852709452,-1.4128641971,-0.9979169933 C,0,-0.4852065442,1.4135518421,-0.9970606177 H,0,-0.6023482526,-2.4652954918,-0.7660840729 H,0,-1.175466645,-1.0916709546,-1.7722695535 H,0,-0.6022358436,2.465847803,-0.7645900622 H,0,-1.1754172906,1.0928593976,-1.7716072598 S,0,-1.8146956201,-0.0000374451,0.3600774409 O,0,-1.4296017234,-0.0004601345,1.73094674 O,0,-3.1281030012,0.0001621184,-0.1945572391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(12,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 124.154 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 91.3514 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3262 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 124.154 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 91.3514 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,12,17) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(11,17,12) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.584 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.1079 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 113.5839 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 107.1078 calculate D2E/DX2 analytically ! ! A36 A(14,17,16) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 139.3002 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 84.4334 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.3001 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4334 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 171.0201 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.5307 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -9.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7373 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -169.7373 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -5.4209 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) 153.7893 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) -123.9299 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) 163.9587 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) -36.8311 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) 45.4497 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0202 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.9627 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -163.9587 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 36.8311 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -45.4497 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 5.4209 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,14) -153.7893 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.9299 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,12) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) -58.5411 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) 153.6389 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,12) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 66.5129 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -81.3071 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,11) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(3,12,17,14) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(3,12,17,18) 58.5412 calculate D2E/DX2 analytically ! ! D48 D(3,12,17,19) -153.639 calculate D2E/DX2 analytically ! ! D49 D(15,12,17,11) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(15,12,17,14) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(15,12,17,18) -66.5128 calculate D2E/DX2 analytically ! ! D52 D(15,12,17,19) 81.307 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 2.848704 0.723822 0.449428 2 6 0 1.798961 1.413587 -0.058556 3 6 0 0.655006 0.730135 -0.648474 4 6 0 0.654973 -0.729711 -0.648916 5 6 0 1.798897 -1.413572 -0.059412 6 6 0 2.848671 -0.724162 0.448989 7 1 0 3.714271 1.231509 0.873847 8 1 0 1.781246 2.503335 -0.058435 9 1 0 1.781131 -2.503319 -0.059950 10 1 0 3.714215 -1.232146 0.873101 11 6 0 -0.485271 -1.412864 -0.997917 12 6 0 -0.485207 1.413552 -0.997061 13 1 0 -0.602348 -2.465295 -0.766084 14 1 0 -1.175467 -1.091671 -1.772270 15 1 0 -0.602236 2.465848 -0.764590 16 1 0 -1.175417 1.092859 -1.771607 17 16 0 -1.814696 -0.000037 0.360077 18 8 0 -1.429602 -0.000460 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 C 3.699056 2.469456 1.374284 2.452507 3.753524 13 H 4.853627 4.616559 3.435921 2.146355 2.715048 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952906 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.051849 5.915145 5.556040 2.486171 4.779153 14 H 4.611154 6.025664 4.960186 3.696790 5.561178 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447518 4.447519 5.358339 19 O 6.054802 7.033903 5.512360 5.512361 7.033903 11 12 13 14 15 11 C 0.000000 12 C 2.826416 0.000000 13 H 1.084004 3.887484 0.000000 14 H 1.085890 2.711743 1.796585 0.000000 15 H 3.887484 1.084004 4.931144 3.741651 0.000000 16 H 2.711743 1.085890 3.741651 2.184530 1.796585 17 S 2.368037 2.368037 2.969095 2.479351 2.969095 18 O 3.214552 3.214551 3.604847 3.678023 3.604846 19 O 3.102675 3.102674 3.575550 2.737529 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058782 3 6 0 0.656046 0.729923 -0.645263 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231828 0.868269 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990838 12 6 0 -0.485162 1.413208 -0.990839 13 1 0 -0.601559 -2.465572 -0.758357 14 1 0 -1.177546 -1.092266 -1.763338 15 1 0 -0.601560 2.465571 -0.758358 16 1 0 -1.177547 1.092265 -1.763338 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421823 0.000001 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011203 0.6546369 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 337.7116781116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173704804E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 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 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172171 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412626 13 H 0.165884 14 H 0.175703 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016685 6 C 0.024715 11 C -0.071039 12 C -0.071039 17 S 1.340363 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.161549 2 C -0.166467 3 C -0.081975 4 C -0.081976 5 C -0.166468 6 C -0.161548 7 H 0.190463 8 H 0.179004 9 H 0.179004 10 H 0.190463 11 C -0.264694 12 C -0.264695 13 H 0.220283 14 H 0.123266 15 H 0.220283 16 H 0.123266 17 S 1.671518 18 O -0.792358 19 O -0.955815 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028914 2 C 0.012537 3 C -0.081975 4 C -0.081976 5 C 0.012536 6 C 0.028915 11 C 0.078855 12 C 0.078854 17 S 1.671518 18 O -0.792358 19 O -0.955815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116781116D+02 E-N=-6.035222784214D+02 KE=-3.434125074560D+01 Exact polarizability: 160.780 0.000 107.373 19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5827 -1.6296 -1.5239 -0.2536 -0.0181 0.8001 Low frequencies --- 1.4191 73.6306 77.7394 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121034 77.6702158 29.4634747 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5827 73.6306 77.7394 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2024 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 7 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 8 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9610 149.9218 165.3641 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 2 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 4 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 5 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 7 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 8 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 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 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6208 241.4278 287.6644 Red. masses -- 5.2896 13.2162 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8104 24.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 2 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 3 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 4 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 5 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 6 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 7 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 8 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 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 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2074 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 2 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 8 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 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 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2673 486.3358 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1009 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 8 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2468 729.4194 741.3097 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.00 -0.02 0.04 -0.02 0.01 0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 7 1 -0.06 0.03 0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 8 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 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 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 12 6 0.02 0.04 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 13 1 0.02 0.06 0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 14 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 15 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 7 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 8 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 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 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 12 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 14 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 16 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 2 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 3 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 4 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 5 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 6 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 7 1 -0.16 0.03 0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 8 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 9 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 10 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 11 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 12 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 13 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 14 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 15 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 16 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6676 976.2045 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3293 194.9170 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 3 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 7 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 8 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 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 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 12 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 14 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 15 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1418 1049.1256 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3466 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 2 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 4 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 5 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 8 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 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 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 12 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 13 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 15 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 16 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 17 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1989 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 8 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 9 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8146 1304.7062 1314.1227 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 2 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 3 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 5 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 8 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 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 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 13 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 14 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7709 1381.9458 1449.3279 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 8 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 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 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 12 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 14 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 16 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4224 1640.6208 1652.0161 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3446 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 8 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 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 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 12 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 13 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 14 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 15 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2829 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0397 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 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 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 13 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 14 1 0.01 0.00 -0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 15 1 0.01 0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4836 53.1461 58.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 8 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1151 249.3996 21.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 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 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995642574.082242756.85851 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188636D-43 -43.724375 -100.679094 Total V=0 0.613719D+17 16.787970 38.655729 Vib (Bot) 0.243571D-57 -57.613374 -132.659697 Vib (Bot) 1 0.279964D+01 0.447102 1.029489 Vib (Bot) 2 0.265007D+01 0.423257 0.974585 Vib (Bot) 3 0.209581D+01 0.321352 0.739941 Vib (Bot) 4 0.135253D+01 0.131147 0.301976 Vib (Bot) 5 0.122050D+01 0.086538 0.199261 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143653 Vib (Bot) 7 0.811642D+00 -0.090635 -0.208696 Vib (Bot) 8 0.665623D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696292 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792447D+03 2.898970 6.675126 Vib (V=0) 1 0.334393D+01 0.524258 1.207148 Vib (V=0) 2 0.319682D+01 0.504719 1.162158 Vib (V=0) 3 0.265463D+01 0.424004 0.976305 Vib (V=0) 4 0.194199D+01 0.288247 0.663713 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001114 0.000002696 -0.000000383 2 6 0.000002352 0.000000425 0.000002193 3 6 -0.000006213 0.000005281 -0.000002743 4 6 -0.000006282 -0.000005329 -0.000002755 5 6 0.000002349 -0.000000427 0.000002182 6 6 -0.000001126 -0.000002691 -0.000000386 7 1 0.000000079 0.000000034 -0.000000044 8 1 0.000000051 0.000000059 -0.000000094 9 1 0.000000053 -0.000000053 -0.000000097 10 1 0.000000085 -0.000000035 -0.000000042 11 6 0.000009587 -0.000000358 -0.000004380 12 6 0.000009528 0.000000378 -0.000004389 13 1 -0.000000519 0.000000398 0.000000553 14 1 -0.000000870 0.000000192 0.000001658 15 1 -0.000000519 -0.000000385 0.000000560 16 1 -0.000000868 -0.000000203 0.000001635 17 16 -0.000005688 0.000000091 0.000005512 18 8 0.000000046 -0.000000036 0.000001200 19 8 -0.000000929 -0.000000036 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009587 RMS 0.000002910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005448 RMS 0.000001188 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D18 1 -0.52912 -0.52912 0.29145 -0.29145 -0.24289 D31 R19 R20 A29 R9 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 116.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D18 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D19 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D29 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D32 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 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 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68150 0.00000 0.00000 0.00001 0.00001 2.68152 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D52 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 7.123204D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 1.084 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,15) 1.084 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,17) 2.368 -DE/DX = 0.0 ! ! R19 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,13) 121.1927 -DE/DX = 0.0 ! ! A20 A(4,11,14) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3262 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,12,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,12,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,12,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,12,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,12) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.584 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1079 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,18) 113.5839 -DE/DX = 0.0 ! ! A35 A(12,17,19) 107.1078 -DE/DX = 0.0 ! ! A36 A(14,17,16) 52.2773 -DE/DX = 0.0 ! ! A37 A(14,17,18) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,17,19) 84.4334 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7373 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -169.7373 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 153.7893 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) -123.9299 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) 163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) -36.8311 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -163.9587 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 36.8311 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -153.7893 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9299 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) -58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) 153.6389 -DE/DX = 0.0 ! ! D41 D(13,11,17,12) 175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 66.5129 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -81.3071 -DE/DX = 0.0 ! ! D45 D(3,12,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,12,17,14) -77.1664 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) 58.5412 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) -153.639 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(15,12,17,14) 157.7797 -DE/DX = 0.0 ! ! D51 D(15,12,17,18) -66.5128 -DE/DX = 0.0 ! ! D52 D(15,12,17,19) 81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.8487040675,0.7238216596,0.449427604|C,1.79 89611918,1.4135872285,-0.0585560454|C,0.6550063169,0.7301351794,-0.648 473752|C,0.6549731001,-0.7297108307,-0.6489159473|C,1.7988965925,-1.41 35722978,-0.0594120551|C,2.8486709696,-0.7241624643,0.4489892435|H,3.7 1427135,1.2315086277,0.873846574|H,1.781245895,2.5033347219,-0.0584345 079|H,1.7811314194,-2.5033188573,-0.0599503227|H,3.714214963,-1.232145 9052,0.8731008267|C,-0.4852709452,-1.4128641971,-0.9979169933|C,-0.485 2065442,1.4135518421,-0.9970606177|H,-0.6023482526,-2.4652954918,-0.76 60840729|H,-1.175466645,-1.0916709546,-1.7722695535|H,-0.6022358436,2. 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5,0.00000043,-0.00000218,0.00000113,0.00000269,0.00000039,-0.00000008, -0.00000003,0.00000004,-0.00000005,-0.00000006,0.00000009,-0.00000005, 0.00000005,0.00000010,-0.00000008,0.00000004,0.00000004,-0.00000959,0. 00000036,0.00000438,-0.00000953,-0.00000038,0.00000439,0.00000052,-0.0 0000040,-0.00000055,0.00000087,-0.00000019,-0.00000166,0.00000052,0.00 000039,-0.00000056,0.00000087,0.00000020,-0.00000164,0.00000569,-0.000 00009,-0.00000551,-0.00000005,0.00000004,-0.00000120,0.00000093,0.0000 0004,0.00000018|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 18:23:12 2017.