Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9264. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9195 0.69659 0. C -1.91926 -0.76987 -0.00013 C -3.06482 -1.45196 0.59653 C -4.10854 -0.76244 1.11181 C -4.1088 0.68836 1.11185 C -3.06529 1.37826 0.59667 C -0.793 1.38219 -0.36053 C -0.79266 -1.45516 -0.36083 H -3.04766 -2.5418 0.59467 H -4.97202 -1.26828 1.54278 H -4.97251 1.19387 1.54274 H -3.04849 2.4681 0.59494 H -0.07371 1.04294 -1.09959 H -0.07336 -1.11574 -1.09979 H -0.68291 -2.51339 -0.1522 H -0.68338 2.44036 -0.15157 S 0.54193 -0.03648 1.04138 O 1.84943 -0.03719 0.47573 O 0.14238 -0.03683 2.40667 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4755 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4755 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8302 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0878 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8268 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0951 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3322 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5089 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9918 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4933 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6515 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6965 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6515 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6503 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6522 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.697 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5085 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9934 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4921 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6623 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.4637 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 90.4496 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.6661 calculate D2E/DX2 analytically ! ! A23 A(16,7,17) 114.0865 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.6711 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 121.4619 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 90.4464 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.6581 calculate D2E/DX2 analytically ! ! A28 A(15,8,17) 114.0946 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 72.4721 calculate D2E/DX2 analytically ! ! A30 A(7,17,14) 67.3078 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 106.1922 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 113.8618 calculate D2E/DX2 analytically ! ! A33 A(8,17,13) 67.3034 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 106.1461 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.8538 calculate D2E/DX2 analytically ! ! A36 A(13,17,14) 51.6997 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 83.4001 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 139.4921 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 83.3657 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 139.483 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.7067 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0045 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2442 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.2354 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2435 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6331 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.355 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.5216 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 32.8669 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -165.4456 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -46.5457 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -157.2419 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 4.4456 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.3455 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2483 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6293 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.3607 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.5169 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.86 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 165.458 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 46.5511 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.249 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -4.4331 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.34 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2788 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9756 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6383 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1073 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0043 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7621 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7514 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0064 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2828 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6333 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9694 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1145 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 51.145 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,14) 77.9676 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 153.3824 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -57.7616 calculate D2E/DX2 analytically ! ! D41 D(16,7,17,8) 176.2632 calculate D2E/DX2 analytically ! ! D42 D(16,7,17,14) -156.9142 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,18) -81.4994 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,19) 67.3566 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) -51.1442 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,13) -77.9669 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.443 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 57.7727 calculate D2E/DX2 analytically ! ! D49 D(15,8,17,7) -176.2613 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,13) 156.9161 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,18) 81.4399 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,19) -67.3443 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 -1.919505 0.696594 0.000000 2 6 0 -1.919260 -0.769870 -0.000133 3 6 0 -3.064825 -1.451959 0.596528 4 6 0 -4.108538 -0.762444 1.111813 5 6 0 -4.108805 0.688359 1.111848 6 6 0 -3.065294 1.378258 0.596668 7 6 0 -0.793005 1.382189 -0.360527 8 6 0 -0.792663 -1.455160 -0.360834 9 1 0 -3.047660 -2.541797 0.594669 10 1 0 -4.972018 -1.268283 1.542778 11 1 0 -4.972508 1.193868 1.542735 12 1 0 -3.048493 2.468101 0.594935 13 1 0 -0.073712 1.042940 -1.099592 14 1 0 -0.073362 -1.115745 -1.099789 15 1 0 -0.682908 -2.513394 -0.152197 16 1 0 -0.683379 2.440360 -0.151571 17 16 0 0.541932 -0.036482 1.041382 18 8 0 1.849432 -0.037194 0.475727 19 8 0 0.142377 -0.036833 2.406670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466464 0.000000 3 C 2.506768 1.460674 0.000000 4 C 2.856009 2.455487 1.352881 0.000000 5 C 2.455465 2.856053 2.436475 1.450803 0.000000 6 C 1.460654 2.506795 2.830217 2.436460 1.352881 7 C 1.367122 2.455543 3.756263 4.214261 3.693754 8 C 2.455610 1.367095 2.465618 3.693721 4.214293 9 H 3.480451 2.183301 1.089975 2.135181 3.439100 10 H 3.944457 3.456634 2.136940 1.089588 2.181579 11 H 3.456608 3.944494 3.396316 2.181581 1.089581 12 H 2.183300 3.480478 3.920094 3.439081 2.135168 13 H 2.176238 2.810896 4.248306 4.942625 4.614994 14 H 2.811112 2.176284 3.455341 4.615046 4.942765 15 H 3.443306 2.142794 2.713072 4.049505 4.856522 16 H 2.142825 3.443241 4.623968 4.856522 4.049602 17 S 2.771380 2.771295 3.900021 4.707319 4.707411 18 O 3.869063 3.868630 5.115279 6.035561 6.035865 19 O 3.252896 3.252751 3.945293 4.502604 4.502779 6 7 8 9 10 6 C 0.000000 7 C 2.465671 0.000000 8 C 3.756317 2.837349 0.000000 9 H 3.920095 4.625315 2.679324 0.000000 10 H 3.396307 5.302049 4.596267 2.494775 0.000000 11 H 2.136939 4.596316 5.302078 4.308023 2.462151 12 H 1.089974 2.679429 4.625391 5.009898 4.308007 13 H 3.455329 1.085675 2.702435 4.956332 6.026381 14 H 4.248491 2.702604 1.085657 3.708269 5.568057 15 H 4.624015 3.902703 1.084175 2.480054 4.776998 16 H 2.713198 1.084162 3.902667 5.564943 5.917540 17 S 3.900172 2.400007 2.400000 4.400151 5.672070 18 O 5.115922 3.113911 3.113058 5.501699 7.013299 19 O 3.945598 3.247452 3.247311 4.442356 5.331024 11 12 13 14 15 11 H 0.000000 12 H 2.494760 0.000000 13 H 5.568022 3.708346 0.000000 14 H 6.026514 4.956556 2.158685 0.000000 15 H 5.917538 5.565024 3.730441 1.795244 0.000000 16 H 4.777138 2.480283 1.795333 3.730566 4.953754 17 S 5.672227 4.400387 2.475467 2.475481 3.009976 18 O 7.013764 5.502761 2.710499 2.709734 3.597027 19 O 5.331328 4.442829 3.675116 3.675030 3.655441 16 17 18 19 16 H 0.000000 17 S 3.009862 0.000000 18 O 3.598181 1.424613 0.000000 19 O 3.655538 1.422553 2.577320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651550 0.733345 -0.655289 2 6 0 -0.651305 -0.733119 -0.655422 3 6 0 -1.796870 -1.415208 -0.058761 4 6 0 -2.840583 -0.725693 0.456524 5 6 0 -2.840850 0.725110 0.456559 6 6 0 -1.797339 1.415009 -0.058621 7 6 0 0.474950 1.418940 -1.015816 8 6 0 0.475292 -1.418409 -1.016123 9 1 0 -1.779705 -2.505046 -0.060620 10 1 0 -3.704063 -1.231532 0.887489 11 1 0 -3.704553 1.230619 0.887446 12 1 0 -1.780538 2.504852 -0.060354 13 1 0 1.194243 1.079691 -1.754881 14 1 0 1.194593 -1.078994 -1.755078 15 1 0 0.585047 -2.476643 -0.807486 16 1 0 0.584576 2.477111 -0.806860 17 16 0 1.809887 0.000269 0.386093 18 8 0 3.117387 -0.000443 -0.179562 19 8 0 1.410332 -0.000082 1.751381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9770540 0.7022854 0.6575115 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 337.5392823317 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=1902639. 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) = 0.368433227698E-02 A.U. after 21 cycles NFock= 20 Conv=0.57D-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=5.92D-03 Max=9.60D-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=5.81D-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=8.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17801 -1.10892 -1.09296 -1.03206 -0.99872 Alpha occ. eigenvalues -- -0.91164 -0.85771 -0.78182 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60246 -0.55279 -0.55243 Alpha occ. eigenvalues -- -0.54177 -0.53769 -0.53235 -0.52074 -0.51077 Alpha occ. eigenvalues -- -0.48242 -0.46647 -0.44279 -0.43365 -0.43050 Alpha occ. eigenvalues -- -0.41484 -0.40132 -0.33005 -0.32981 Alpha virt. eigenvalues -- -0.05279 -0.01506 0.01751 0.02748 0.04342 Alpha virt. eigenvalues -- 0.08166 0.10367 0.12931 0.13321 0.14642 Alpha virt. eigenvalues -- 0.15854 0.17091 0.17720 0.18393 0.19706 Alpha virt. eigenvalues -- 0.19767 0.20256 0.20415 0.20837 0.21372 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22089 0.29293 0.29747 Alpha virt. eigenvalues -- 0.30421 0.30744 0.34132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944071 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173511 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124423 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.405618 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844187 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849626 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844198 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823606 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834294 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834322 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.708744 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660936 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.631739 Mulliken charges: 1 1 C 0.055929 2 C 0.056139 3 C -0.173511 4 C -0.124348 5 C -0.124423 6 C -0.173424 7 C -0.405618 8 C -0.405825 9 H 0.155813 10 H 0.150370 11 H 0.150374 12 H 0.155802 13 H 0.176364 14 H 0.176394 15 H 0.165706 16 H 0.165678 17 S 1.291256 18 O -0.660936 19 O -0.631739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055929 2 C 0.056139 3 C -0.017698 4 C 0.026021 5 C 0.025951 6 C -0.017622 7 C -0.063576 8 C -0.063726 17 S 1.291256 18 O -0.660936 19 O -0.631739 APT charges: 1 1 C 0.055929 2 C 0.056139 3 C -0.173511 4 C -0.124348 5 C -0.124423 6 C -0.173424 7 C -0.405618 8 C -0.405825 9 H 0.155813 10 H 0.150370 11 H 0.150374 12 H 0.155802 13 H 0.176364 14 H 0.176394 15 H 0.165706 16 H 0.165678 17 S 1.291256 18 O -0.660936 19 O -0.631739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055929 2 C 0.056139 3 C -0.017698 4 C 0.026021 5 C 0.025951 6 C -0.017622 7 C -0.063576 8 C -0.063726 17 S 1.291256 18 O -0.660936 19 O -0.631739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2720 Y= 0.0029 Z= -1.9126 Tot= 3.7900 N-N= 3.375392823317D+02 E-N=-6.031867318705D+02 KE=-3.433725158046D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.854 -0.004 80.349 -30.961 0.002 56.491 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 0.000055544 0.000044683 -0.000017974 2 6 0.000016658 -0.000038115 -0.000008275 3 6 -0.000021766 0.000017948 0.000009166 4 6 0.000004168 -0.000037553 0.000000004 5 6 0.000005570 0.000033236 -0.000002386 6 6 -0.000022041 -0.000013892 0.000014692 7 6 -0.002709220 0.002827230 -0.002782782 8 6 -0.002695582 -0.002844226 -0.002785711 9 1 0.000007444 -0.000005604 -0.000001874 10 1 -0.000005487 0.000001838 0.000001139 11 1 -0.000006317 -0.000001110 0.000004875 12 1 0.000009106 0.000006317 -0.000004963 13 1 -0.000004363 -0.000010055 0.000002794 14 1 -0.000003997 0.000019506 -0.000003200 15 1 0.000001345 0.000004828 -0.000005989 16 1 -0.000001303 -0.000001462 -0.000011648 17 16 0.005347041 -0.000018764 0.005512195 18 8 0.000038577 0.000010296 0.000047449 19 8 -0.000015376 0.000004899 0.000032489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512195 RMS 0.001358445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003504574 RMS 0.000541160 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 --- -0.02423 0.00522 0.00595 0.00696 0.00823 Eigenvalues --- 0.00867 0.01058 0.01395 0.01496 0.01609 Eigenvalues --- 0.01733 0.01966 0.02023 0.02227 0.02304 Eigenvalues --- 0.02552 0.02864 0.03013 0.03197 0.03511 Eigenvalues --- 0.03575 0.04281 0.06527 0.07905 0.10219 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11467 Eigenvalues --- 0.14753 0.14854 0.15957 0.22828 0.23460 Eigenvalues --- 0.25903 0.26183 0.26979 0.27099 0.27503 Eigenvalues --- 0.27976 0.30270 0.36630 0.38661 0.42346 Eigenvalues --- 0.49919 0.52534 0.57242 0.61330 0.64364 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.51757 -0.51739 0.30380 -0.30374 0.24362 D22 R20 R19 A29 A41 1 -0.24357 -0.12678 -0.12675 0.10405 -0.08365 RFO step: Lambda0=9.808229107D-04 Lambda=-2.36747232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02044340 RMS(Int)= 0.00052785 Iteration 2 RMS(Cart)= 0.00046538 RMS(Int)= 0.00017575 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77122 0.00064 0.00000 -0.01369 -0.01388 2.75733 R2 2.76024 -0.00001 0.00000 -0.00676 -0.00679 2.75345 R3 2.58349 0.00029 0.00000 0.01447 0.01441 2.59789 R4 2.76027 -0.00001 0.00000 -0.00679 -0.00682 2.75345 R5 2.58343 0.00032 0.00000 0.01451 0.01445 2.59788 R6 2.55657 0.00002 0.00000 0.00401 0.00404 2.56061 R7 2.05975 0.00001 0.00000 -0.00018 -0.00018 2.05958 R8 2.74162 0.00007 0.00000 -0.00555 -0.00549 2.73613 R9 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05892 R10 2.55657 0.00002 0.00000 0.00401 0.00404 2.56061 R11 2.05901 0.00001 0.00000 -0.00008 -0.00008 2.05893 R12 2.05975 0.00001 0.00000 -0.00017 -0.00017 2.05958 R13 2.05163 -0.00006 0.00000 0.00043 0.00058 2.05220 R14 2.04877 0.00000 0.00000 -0.00008 -0.00008 2.04869 R15 4.53536 0.00350 0.00000 -0.07757 -0.07771 4.45764 R16 2.05159 -0.00005 0.00000 0.00046 0.00060 2.05220 R17 2.04879 -0.00001 0.00000 -0.00010 -0.00010 2.04869 R18 4.53534 0.00350 0.00000 -0.07744 -0.07759 4.45776 R19 4.67796 0.00090 0.00000 0.00062 0.00076 4.67871 R20 4.67798 0.00090 0.00000 0.00057 0.00072 4.67870 R21 2.69213 0.00002 0.00000 0.00288 0.00288 2.69501 R22 2.68823 0.00004 0.00000 0.00358 0.00358 2.69182 A1 2.05652 -0.00006 0.00000 0.00283 0.00291 2.05943 A2 2.09593 0.00009 0.00000 -0.00611 -0.00658 2.08935 A3 2.11772 0.00000 0.00000 0.00120 0.00152 2.11924 A4 2.05647 -0.00006 0.00000 0.00289 0.00297 2.05943 A5 2.09605 0.00007 0.00000 -0.00623 -0.00671 2.08934 A6 2.11765 0.00001 0.00000 0.00127 0.00159 2.11924 A7 2.12073 0.00000 0.00000 -0.00190 -0.00199 2.11874 A8 2.04189 -0.00001 0.00000 0.00283 0.00287 2.04476 A9 2.12046 0.00001 0.00000 -0.00096 -0.00091 2.11954 A10 2.10577 0.00006 0.00000 -0.00105 -0.00105 2.10472 A11 2.12400 -0.00002 0.00000 -0.00134 -0.00134 2.12266 A12 2.05341 -0.00003 0.00000 0.00239 0.00238 2.05579 A13 2.10575 0.00006 0.00000 -0.00103 -0.00102 2.10472 A14 2.05342 -0.00003 0.00000 0.00237 0.00237 2.05579 A15 2.12401 -0.00002 0.00000 -0.00135 -0.00135 2.12266 A16 2.12072 0.00000 0.00000 -0.00190 -0.00199 2.11874 A17 2.04192 -0.00001 0.00000 0.00280 0.00285 2.04477 A18 2.12044 0.00001 0.00000 -0.00094 -0.00089 2.11954 A19 2.17577 0.00008 0.00000 -0.00849 -0.00916 2.16661 A20 2.11994 0.00009 0.00000 -0.00555 -0.00555 2.11439 A21 1.57864 0.00064 0.00000 0.01971 0.01993 1.59857 A22 1.94894 0.00000 0.00000 0.00157 0.00119 1.95013 A23 1.99119 -0.00018 0.00000 -0.01671 -0.01682 1.97437 A24 2.17592 0.00008 0.00000 -0.00864 -0.00931 2.16662 A25 2.11991 0.00009 0.00000 -0.00552 -0.00552 2.11439 A26 1.57859 0.00065 0.00000 0.01975 0.01997 1.59855 A27 1.94880 0.00000 0.00000 0.00170 0.00133 1.95013 A28 1.99133 -0.00019 0.00000 -0.01681 -0.01692 1.97441 A29 1.26488 -0.00078 0.00000 0.01774 0.01742 1.28230 A30 1.17474 -0.00043 0.00000 0.01526 0.01539 1.19014 A31 1.85340 0.00021 0.00000 0.02108 0.02084 1.87425 A32 1.98726 0.00004 0.00000 -0.00712 -0.00701 1.98025 A33 1.17467 -0.00043 0.00000 0.01533 0.01546 1.19013 A34 1.85260 0.00022 0.00000 0.02204 0.02182 1.87442 A35 1.98712 0.00004 0.00000 -0.00686 -0.00675 1.98037 A36 0.90233 -0.00008 0.00000 0.01255 0.01320 0.91553 A37 1.45561 0.00027 0.00000 0.02268 0.02263 1.47824 A38 2.43460 -0.00017 0.00000 -0.00436 -0.00455 2.43005 A39 1.45501 0.00028 0.00000 0.02340 0.02335 1.47836 A40 2.43444 -0.00016 0.00000 -0.00409 -0.00427 2.43017 A41 2.26381 -0.00006 0.00000 -0.02435 -0.02436 2.23944 D1 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00002 D2 -2.97132 -0.00018 0.00000 0.01341 0.01328 -2.95804 D3 2.97117 0.00019 0.00000 -0.01323 -0.01310 2.95807 D4 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00001 D5 -0.02170 0.00006 0.00000 -0.00417 -0.00418 -0.02588 D6 3.13519 0.00006 0.00000 -0.00186 -0.00187 3.13332 D7 -2.99071 -0.00014 0.00000 0.01008 0.01009 -2.98062 D8 0.16618 -0.00014 0.00000 0.01238 0.01240 0.17858 D9 0.57364 -0.00089 0.00000 0.08241 0.08214 0.65578 D10 -2.88757 -0.00019 0.00000 0.03225 0.03216 -2.85541 D11 -0.81238 0.00006 0.00000 0.02376 0.02365 -0.78873 D12 -2.74439 -0.00070 0.00000 0.06874 0.06858 -2.67581 D13 0.07759 -0.00001 0.00000 0.01858 0.01859 0.09619 D14 2.15278 0.00025 0.00000 0.01009 0.01008 2.16287 D15 0.02179 -0.00006 0.00000 0.00406 0.00407 0.02586 D16 -3.13512 -0.00006 0.00000 0.00177 0.00178 -3.13334 D17 2.99081 0.00013 0.00000 -0.01020 -0.01021 2.98060 D18 -0.16610 0.00014 0.00000 -0.01249 -0.01250 -0.17860 D19 -0.57351 0.00089 0.00000 -0.08250 -0.08222 -0.65574 D20 2.88779 0.00019 0.00000 -0.03248 -0.03238 2.85541 D21 0.81247 -0.00006 0.00000 -0.02390 -0.02378 0.78869 D22 2.74451 0.00070 0.00000 -0.06883 -0.06866 2.67585 D23 -0.07737 0.00001 0.00000 -0.01881 -0.01882 -0.09619 D24 -2.15269 -0.00025 0.00000 -0.01023 -0.01022 -2.16291 D25 -0.02232 0.00006 0.00000 -0.00422 -0.00421 -0.02653 D26 3.12371 0.00002 0.00000 -0.00354 -0.00354 3.12018 D27 3.13528 0.00006 0.00000 -0.00186 -0.00186 3.13342 D28 -0.00187 0.00002 0.00000 -0.00118 -0.00118 -0.00305 D29 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13744 -0.00004 0.00000 0.00078 0.00078 -3.13666 D31 3.13725 0.00004 0.00000 -0.00058 -0.00058 3.13667 D32 -0.00011 0.00000 0.00000 0.00012 0.00011 0.00000 D33 0.02239 -0.00006 0.00000 0.00415 0.00415 0.02654 D34 -3.13519 -0.00006 0.00000 0.00177 0.00177 -3.13342 D35 -3.12361 -0.00002 0.00000 0.00343 0.00343 -3.12017 D36 0.00200 -0.00002 0.00000 0.00106 0.00106 0.00306 D37 0.89265 -0.00049 0.00000 -0.01552 -0.01557 0.87708 D38 1.36079 -0.00051 0.00000 -0.01594 -0.01610 1.34469 D39 2.67703 -0.00048 0.00000 0.00671 0.00691 2.68394 D40 -1.00813 -0.00024 0.00000 -0.01559 -0.01557 -1.02370 D41 3.07637 -0.00009 0.00000 -0.01640 -0.01654 3.05983 D42 -2.73867 -0.00012 0.00000 -0.01681 -0.01707 -2.75574 D43 -1.42243 -0.00008 0.00000 0.00583 0.00594 -1.41649 D44 1.17559 0.00016 0.00000 -0.01646 -0.01653 1.15906 D45 -0.89264 0.00049 0.00000 0.01551 0.01556 -0.87707 D46 -1.36078 0.00051 0.00000 0.01592 0.01609 -1.34469 D47 -2.67809 0.00049 0.00000 -0.00541 -0.00562 -2.68370 D48 1.00832 0.00024 0.00000 0.01524 0.01522 1.02355 D49 -3.07634 0.00008 0.00000 0.01635 0.01650 -3.05984 D50 2.73870 0.00011 0.00000 0.01676 0.01703 2.75573 D51 1.42140 0.00009 0.00000 -0.00456 -0.00468 1.41671 D52 -1.17538 -0.00016 0.00000 0.01608 0.01616 -1.15922 Item Value Threshold Converged? Maximum Force 0.003505 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.095565 0.001800 NO RMS Displacement 0.020456 0.001200 NO Predicted change in Energy= 3.898539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924364 0.692806 0.005983 2 6 0 -1.924251 -0.766312 0.005829 3 6 0 -3.067441 -1.450443 0.595843 4 6 0 -4.117369 -0.760988 1.104154 5 6 0 -4.117475 0.686910 1.104318 6 6 0 -3.067651 1.376634 0.596158 7 6 0 -0.781269 1.374282 -0.338759 8 6 0 -0.781049 -1.447535 -0.339040 9 1 0 -3.049495 -2.540177 0.595511 10 1 0 -4.982831 -1.269045 1.528351 11 1 0 -4.983010 1.194744 1.528632 12 1 0 -3.049865 2.466371 0.596076 13 1 0 -0.094723 1.057704 -1.118364 14 1 0 -0.094519 -1.130676 -1.118541 15 1 0 -0.661428 -2.498555 -0.101626 16 1 0 -0.661814 2.425272 -0.101127 17 16 0 0.544930 -0.036607 1.008429 18 8 0 1.861114 -0.036239 0.459312 19 8 0 0.160321 -0.036630 2.379971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459118 0.000000 3 C 2.499615 1.457064 0.000000 4 C 2.851099 2.452776 1.355019 0.000000 5 C 2.452776 2.851099 2.435035 1.447898 0.000000 6 C 1.457064 2.499615 2.827078 2.435035 1.355019 7 C 1.374745 2.450978 3.752218 4.215560 3.699355 8 C 2.450973 1.374740 2.470143 3.699350 4.215552 9 H 3.473563 2.181856 1.089881 2.136489 3.437085 10 H 3.939630 3.453364 2.138035 1.089536 2.180460 11 H 3.453364 3.939629 3.396544 2.180460 1.089536 12 H 2.181856 3.473563 3.916854 3.437086 2.136489 13 H 2.178278 2.817449 4.250454 4.942561 4.610894 14 H 2.817440 2.178276 3.446684 4.610896 4.942559 15 H 3.433856 2.146377 2.715493 4.051737 4.852396 16 H 2.146379 3.433860 4.614540 4.852403 4.051739 17 S 2.763033 2.763065 3.901075 4.719208 4.719184 18 O 3.881605 3.881706 5.129257 6.056677 6.056608 19 O 3.242500 3.242595 3.949738 4.522281 4.522205 6 7 8 9 10 6 C 0.000000 7 C 2.470146 0.000000 8 C 3.752210 2.821818 0.000000 9 H 3.916853 4.619599 2.685721 0.000000 10 H 3.396545 5.303433 4.601519 2.494745 0.000000 11 H 2.138035 4.601523 5.303425 4.307996 2.463789 12 H 1.089882 2.685722 4.619592 5.006548 4.307996 13 H 3.446681 1.085979 2.711939 4.961128 6.025982 14 H 4.250448 2.711918 1.085976 3.695477 5.560645 15 H 4.614532 3.881940 1.084120 2.488091 4.779439 16 H 2.715492 1.084121 3.881940 5.553558 5.913912 17 S 3.901021 2.358883 2.358943 4.399801 5.687298 18 O 5.129100 3.099786 3.100024 5.513831 7.035782 19 O 3.949570 3.204490 3.204661 4.444655 5.356875 11 12 13 14 15 11 H 0.000000 12 H 2.494745 0.000000 13 H 5.560641 3.695471 0.000000 14 H 6.025981 4.961121 2.188380 0.000000 15 H 5.913905 5.553549 3.741910 1.796273 0.000000 16 H 4.779440 2.488084 1.796276 3.741887 4.923827 17 S 5.687263 4.399714 2.475868 2.475860 2.957822 18 O 7.035681 5.513572 2.740633 2.740787 3.569435 19 O 5.356763 4.444388 3.674366 3.674435 3.590915 16 17 18 19 16 H 0.000000 17 S 2.957735 0.000000 18 O 3.569075 1.426138 0.000000 19 O 3.590643 1.424448 2.565469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656157 0.729482 -0.645191 2 6 0 -0.656225 -0.729636 -0.645072 3 6 0 -1.801800 -1.413516 -0.059408 4 6 0 -2.853623 -0.723836 0.444663 5 6 0 -2.853550 0.724062 0.444557 6 6 0 -1.801660 1.413562 -0.059620 7 6 0 0.488362 1.410753 -0.985585 8 6 0 0.488233 -1.411065 -0.985339 9 1 0 -1.783988 -2.503252 -0.059466 10 1 0 -3.720801 -1.231707 0.865565 11 1 0 -3.720675 1.232082 0.865387 12 1 0 -1.783738 2.503296 -0.059837 13 1 0 1.177913 1.093944 -1.762439 14 1 0 1.177846 -1.094436 -1.762207 15 1 0 0.606793 -2.462055 -0.747263 16 1 0 0.607016 2.461772 -0.747683 17 16 0 1.809105 -0.000049 0.367044 18 8 0 3.127427 0.000054 -0.176920 19 8 0 1.419132 0.000233 1.737071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118462 0.7016569 0.6547474 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 337.8168018461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000230 0.000042 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.398267558563E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 -0.001249454 -0.000963101 0.000538074 2 6 -0.001251043 0.000964032 0.000538814 3 6 0.000429518 0.000013675 -0.000368525 4 6 -0.000233695 0.000494047 0.000097283 5 6 -0.000233267 -0.000494348 0.000097050 6 6 0.000429446 -0.000013571 -0.000368891 7 6 0.001832101 0.000107936 0.000484082 8 6 0.001834707 -0.000110207 0.000483662 9 1 0.000005289 0.000008616 0.000007453 10 1 0.000012250 0.000006838 0.000007542 11 1 0.000012177 -0.000006777 0.000007666 12 1 0.000005359 -0.000008618 0.000007394 13 1 -0.000162257 0.000061830 -0.000251548 14 1 -0.000161901 -0.000061249 -0.000252752 15 1 -0.000048057 -0.000037309 -0.000039472 16 1 -0.000047846 0.000036918 -0.000039990 17 16 -0.001109092 0.000007510 -0.000815960 18 8 -0.000150718 -0.000003514 0.000015197 19 8 0.000086486 -0.000002709 -0.000147080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834707 RMS 0.000532817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175405 RMS 0.000220497 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 --- -0.03318 0.00522 0.00595 0.00696 0.00823 Eigenvalues --- 0.00867 0.01058 0.01395 0.01597 0.01609 Eigenvalues --- 0.01733 0.01966 0.02040 0.02227 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03510 Eigenvalues --- 0.03594 0.04324 0.06521 0.07894 0.10206 Eigenvalues --- 0.10355 0.10916 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14853 0.15954 0.22821 0.23452 Eigenvalues --- 0.25901 0.26183 0.26973 0.27098 0.27503 Eigenvalues --- 0.27976 0.30259 0.36526 0.38660 0.42343 Eigenvalues --- 0.49919 0.52529 0.57239 0.61210 0.64364 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.52237 -0.52226 0.29996 -0.29993 0.24696 D22 R19 R20 A29 R3 1 -0.24695 -0.11431 -0.11429 0.10690 0.08539 RFO step: Lambda0=6.578851758D-05 Lambda=-1.97668988D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404879 RMS(Int)= 0.00001818 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75733 -0.00058 0.00000 0.00166 0.00165 2.75899 R2 2.75345 -0.00032 0.00000 0.00057 0.00057 2.75402 R3 2.59789 0.00117 0.00000 -0.00112 -0.00112 2.59677 R4 2.75345 -0.00032 0.00000 0.00057 0.00057 2.75402 R5 2.59788 0.00118 0.00000 -0.00111 -0.00111 2.59677 R6 2.56061 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00042 0.00000 0.00022 0.00022 2.73635 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56061 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R14 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04845 R15 4.45764 -0.00072 0.00000 0.02049 0.02049 4.47813 R16 2.05220 0.00003 0.00000 -0.00019 -0.00019 2.05201 R17 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R18 4.45776 -0.00072 0.00000 0.02035 0.02035 4.47810 R19 4.67871 -0.00004 0.00000 0.00794 0.00794 4.68665 R20 4.67870 -0.00004 0.00000 0.00796 0.00796 4.68666 R21 2.69501 -0.00014 0.00000 -0.00094 -0.00094 2.69407 R22 2.69182 -0.00016 0.00000 -0.00116 -0.00116 2.69066 A1 2.05943 0.00007 0.00000 -0.00042 -0.00041 2.05902 A2 2.08935 -0.00006 0.00000 0.00217 0.00215 2.09150 A3 2.11924 -0.00002 0.00000 -0.00087 -0.00087 2.11837 A4 2.05943 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08934 -0.00006 0.00000 0.00217 0.00215 2.09150 A6 2.11924 -0.00002 0.00000 -0.00088 -0.00087 2.11837 A7 2.11874 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04476 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11947 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11874 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.16661 -0.00018 0.00000 0.00037 0.00035 2.16695 A20 2.11439 -0.00002 0.00000 0.00096 0.00097 2.11536 A21 1.59857 -0.00017 0.00000 -0.00496 -0.00495 1.59362 A22 1.95013 0.00010 0.00000 0.00090 0.00090 1.95103 A23 1.97437 0.00013 0.00000 0.00423 0.00423 1.97860 A24 2.16662 -0.00018 0.00000 0.00036 0.00034 2.16695 A25 2.11439 -0.00002 0.00000 0.00096 0.00096 2.11536 A26 1.59855 -0.00017 0.00000 -0.00494 -0.00493 1.59362 A27 1.95013 0.00011 0.00000 0.00090 0.00090 1.95103 A28 1.97441 0.00013 0.00000 0.00418 0.00417 1.97858 A29 1.28230 0.00033 0.00000 -0.00394 -0.00395 1.27836 A30 1.19014 0.00015 0.00000 -0.00419 -0.00418 1.18595 A31 1.87425 -0.00012 0.00000 -0.00607 -0.00608 1.86816 A32 1.98025 0.00001 0.00000 0.00289 0.00289 1.98314 A33 1.19013 0.00015 0.00000 -0.00418 -0.00417 1.18595 A34 1.87442 -0.00012 0.00000 -0.00629 -0.00630 1.86812 A35 1.98037 0.00001 0.00000 0.00272 0.00272 1.98309 A36 0.91553 0.00002 0.00000 -0.00369 -0.00367 0.91186 A37 1.47824 -0.00008 0.00000 -0.00580 -0.00581 1.47242 A38 2.43005 0.00005 0.00000 0.00173 0.00173 2.43178 A39 1.47836 -0.00008 0.00000 -0.00596 -0.00597 1.47239 A40 2.43017 0.00004 0.00000 0.00156 0.00156 2.43173 A41 2.23944 0.00002 0.00000 0.00566 0.00566 2.24511 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -2.95804 0.00001 0.00000 -0.00519 -0.00520 -2.96324 D3 2.95807 -0.00001 0.00000 0.00515 0.00516 2.96322 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.02588 0.00000 0.00000 0.00059 0.00059 -0.02529 D6 3.13332 -0.00001 0.00000 0.00009 0.00008 3.13341 D7 -2.98062 0.00001 0.00000 -0.00501 -0.00501 -2.98563 D8 0.17858 0.00001 0.00000 -0.00552 -0.00552 0.17306 D9 0.65578 0.00030 0.00000 -0.01523 -0.01523 0.64054 D10 -2.85541 0.00000 0.00000 -0.00737 -0.00738 -2.86279 D11 -0.78873 0.00004 0.00000 -0.00533 -0.00534 -0.79407 D12 -2.67581 0.00030 0.00000 -0.00981 -0.00981 -2.68562 D13 0.09619 0.00000 0.00000 -0.00195 -0.00195 0.09424 D14 2.16287 0.00003 0.00000 0.00009 0.00009 2.16295 D15 0.02586 0.00000 0.00000 -0.00056 -0.00056 0.02530 D16 -3.13334 0.00001 0.00000 -0.00005 -0.00005 -3.13340 D17 2.98060 -0.00001 0.00000 0.00504 0.00504 2.98564 D18 -0.17860 -0.00001 0.00000 0.00555 0.00555 -0.17305 D19 -0.65574 -0.00030 0.00000 0.01518 0.01519 -0.64055 D20 2.85541 0.00000 0.00000 0.00737 0.00738 2.86279 D21 0.78869 -0.00004 0.00000 0.00539 0.00540 0.79409 D22 2.67585 -0.00030 0.00000 0.00976 0.00977 2.68561 D23 -0.09619 0.00000 0.00000 0.00196 0.00196 -0.09424 D24 -2.16291 -0.00003 0.00000 -0.00003 -0.00003 -2.16294 D25 -0.02653 0.00000 0.00000 0.00058 0.00058 -0.02595 D26 3.12018 0.00001 0.00000 0.00056 0.00056 3.12074 D27 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D28 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13666 0.00001 0.00000 -0.00003 -0.00003 -3.13669 D31 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02654 0.00000 0.00000 -0.00059 -0.00058 0.02595 D34 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12017 -0.00001 0.00000 -0.00056 -0.00056 -3.12074 D36 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D37 0.87708 0.00014 0.00000 0.00314 0.00314 0.88022 D38 1.34469 0.00010 0.00000 0.00248 0.00248 1.34717 D39 2.68394 0.00012 0.00000 -0.00319 -0.00317 2.68076 D40 -1.02370 0.00002 0.00000 0.00203 0.00203 -1.02167 D41 3.05983 0.00007 0.00000 0.00297 0.00296 3.06279 D42 -2.75574 0.00003 0.00000 0.00231 0.00230 -2.75344 D43 -1.41649 0.00005 0.00000 -0.00337 -0.00335 -1.41984 D44 1.15906 -0.00005 0.00000 0.00185 0.00185 1.16091 D45 -0.87707 -0.00014 0.00000 -0.00315 -0.00314 -0.88022 D46 -1.34469 -0.00010 0.00000 -0.00249 -0.00248 -1.34717 D47 -2.68370 -0.00013 0.00000 0.00291 0.00289 -2.68081 D48 1.02355 -0.00001 0.00000 -0.00182 -0.00182 1.02173 D49 -3.05984 -0.00007 0.00000 -0.00296 -0.00295 -3.06279 D50 2.75573 -0.00003 0.00000 -0.00230 -0.00229 2.75344 D51 1.41671 -0.00006 0.00000 0.00309 0.00308 1.41980 D52 -1.15922 0.00006 0.00000 -0.00163 -0.00162 -1.16085 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.019189 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy= 2.307511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922970 0.693273 0.006901 2 6 0 -1.922827 -0.766719 0.006769 3 6 0 -3.066822 -1.450473 0.596410 4 6 0 -4.116620 -0.761044 1.104647 5 6 0 -4.116763 0.686972 1.104773 6 6 0 -3.067101 1.376697 0.596658 7 6 0 -0.783384 1.377039 -0.342529 8 6 0 -0.783111 -1.450201 -0.342794 9 1 0 -3.048988 -2.540222 0.596118 10 1 0 -4.982135 -1.268976 1.528878 11 1 0 -4.982380 1.194658 1.529091 12 1 0 -3.049484 2.466450 0.596556 13 1 0 -0.092496 1.055525 -1.116110 14 1 0 -0.092294 -1.128415 -1.116325 15 1 0 -0.666442 -2.502835 -0.111738 16 1 0 -0.666920 2.429653 -0.111281 17 16 0 0.546832 -0.036592 1.016796 18 8 0 1.859496 -0.036459 0.460587 19 8 0 0.162222 -0.036814 2.387701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459992 0.000000 3 C 2.500313 1.457367 0.000000 4 C 2.851698 2.453180 1.354877 0.000000 5 C 2.453180 2.851699 2.435052 1.448016 0.000000 6 C 1.457367 2.500314 2.827170 2.435052 1.354877 7 C 1.374152 2.452762 3.753734 4.216180 3.698959 8 C 2.452763 1.374152 2.469299 3.698959 4.216182 9 H 3.474275 2.181945 1.089895 2.136332 3.437100 10 H 3.940219 3.453758 2.137958 1.089534 2.180473 11 H 3.453758 3.940220 3.396465 2.180473 1.089534 12 H 2.181945 3.474275 3.916961 3.437099 2.136332 13 H 2.177846 2.816300 4.249631 4.942191 4.611169 14 H 2.816302 2.177847 3.447463 4.611169 4.942192 15 H 3.436283 2.146310 2.714915 4.051809 4.853811 16 H 2.146310 3.436282 4.616897 4.853809 4.051808 17 S 2.766317 2.766308 3.903111 4.720204 4.720212 18 O 3.878839 3.878815 5.127035 6.054238 6.054255 19 O 3.247963 3.247928 3.953970 4.525398 4.525427 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.753736 2.827240 0.000000 9 H 3.916961 4.621575 2.684008 0.000000 10 H 3.396465 5.304062 4.600848 2.494627 0.000000 11 H 2.137958 4.600847 5.304064 4.307873 2.463634 12 H 1.089895 2.684009 4.621578 5.006672 4.307873 13 H 3.447463 1.085875 2.711758 4.960037 6.025598 14 H 4.249633 2.711765 1.085876 3.696985 5.561241 15 H 4.616899 3.888491 1.083991 2.485757 4.779042 16 H 2.714915 1.083991 3.888492 5.556467 5.915324 17 S 3.903129 2.369723 2.369710 4.401711 5.687748 18 O 5.127074 3.102867 3.102815 5.511843 7.033368 19 O 3.954033 3.216722 3.216663 4.448449 5.359124 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 5.561242 3.696986 0.000000 14 H 6.025599 4.960039 2.183941 0.000000 15 H 5.915327 5.556470 3.741671 1.796627 0.000000 16 H 4.779041 2.485759 1.796627 3.741679 4.932488 17 S 5.687760 4.401739 2.480070 2.480073 2.971191 18 O 7.033394 5.511908 2.736545 2.736514 3.576441 19 O 5.359167 4.448549 3.678964 3.678936 3.607650 16 17 18 19 16 H 0.000000 17 S 2.971214 0.000000 18 O 3.576523 1.425642 0.000000 19 O 3.607748 1.423835 2.567977 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656031 0.730024 -0.645275 2 6 0 -0.656012 -0.729969 -0.645320 3 6 0 -1.801615 -1.413590 -0.058656 4 6 0 -2.852691 -0.724042 0.446770 5 6 0 -2.852712 0.723974 0.446810 6 6 0 -1.801655 1.413580 -0.058577 7 6 0 0.484531 1.413672 -0.991740 8 6 0 0.484564 -1.413568 -0.991836 9 1 0 -1.783873 -2.503341 -0.058836 10 1 0 -3.719365 -1.231875 0.868748 11 1 0 -3.719402 1.231759 0.868814 12 1 0 -1.783945 2.503332 -0.058698 13 1 0 1.177428 1.092054 -1.763478 14 1 0 1.177445 -1.091887 -1.763562 15 1 0 0.600534 -2.466197 -0.760410 16 1 0 0.600474 2.466290 -0.760248 17 16 0 1.811038 0.000010 0.371171 18 8 0 3.125164 -0.000002 -0.181574 19 8 0 1.422815 -0.000097 1.741058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039525 0.7010172 0.6546258 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 337.6915584142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000332 -0.000013 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400104610435E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190235 0.000156622 -0.000080148 2 6 0.000189792 -0.000156527 -0.000080190 3 6 -0.000070635 -0.000006915 0.000059725 4 6 0.000035738 -0.000079025 -0.000013390 5 6 0.000035688 0.000079116 -0.000013391 6 6 -0.000070581 0.000006865 0.000059945 7 6 -0.000314377 0.000010752 -0.000108644 8 6 -0.000313948 -0.000010394 -0.000108446 9 1 -0.000000674 -0.000001314 -0.000001360 10 1 -0.000002191 -0.000000868 -0.000001130 11 1 -0.000002185 0.000000855 -0.000001167 12 1 -0.000000689 0.000001307 -0.000001361 13 1 0.000035983 -0.000014443 0.000050530 14 1 0.000035841 0.000014379 0.000050619 15 1 0.000011720 0.000007720 0.000008665 16 1 0.000011780 -0.000007785 0.000008848 17 16 0.000220406 -0.000002052 0.000147923 18 8 0.000029576 0.000000849 0.000002239 19 8 -0.000021478 0.000000857 0.000020733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314377 RMS 0.000090693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171046 RMS 0.000036869 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 --- -0.04071 0.00522 0.00595 0.00700 0.00829 Eigenvalues --- 0.00867 0.01058 0.01395 0.01588 0.01609 Eigenvalues --- 0.01740 0.01966 0.02118 0.02227 0.02305 Eigenvalues --- 0.02552 0.02864 0.03020 0.03204 0.03510 Eigenvalues --- 0.03611 0.04357 0.06523 0.07898 0.10239 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11465 Eigenvalues --- 0.14752 0.14854 0.15956 0.22823 0.23454 Eigenvalues --- 0.25901 0.26183 0.26974 0.27098 0.27503 Eigenvalues --- 0.27976 0.30258 0.36515 0.38661 0.42343 Eigenvalues --- 0.49919 0.52528 0.57240 0.61190 0.64364 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.52568 -0.52545 0.29742 -0.29732 0.24565 D22 R19 R20 A29 R3 1 -0.24557 -0.11071 -0.11069 0.10978 0.09181 RFO step: Lambda0=1.921154441D-06 Lambda=-5.84327358D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065566 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00010 0.00000 -0.00028 -0.00028 2.75871 R2 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R15 4.47813 0.00014 0.00000 -0.00319 -0.00319 4.47493 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R17 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R18 4.47810 0.00014 0.00000 -0.00316 -0.00316 4.47494 R19 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R20 4.68666 0.00000 0.00000 -0.00137 -0.00137 4.68529 R21 2.69407 0.00003 0.00000 0.00013 0.00013 2.69421 R22 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 A1 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00000 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 2.11536 0.00000 0.00000 -0.00014 -0.00014 2.11521 A21 1.59362 0.00003 0.00000 0.00076 0.00076 1.59438 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97860 -0.00003 0.00000 -0.00068 -0.00068 1.97791 A24 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A25 2.11536 0.00000 0.00000 -0.00014 -0.00014 2.11521 A26 1.59362 0.00003 0.00000 0.00076 0.00076 1.59438 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97858 -0.00003 0.00000 -0.00067 -0.00067 1.97792 A29 1.27836 -0.00006 0.00000 0.00062 0.00062 1.27898 A30 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A31 1.86816 0.00002 0.00000 0.00122 0.00122 1.86938 A32 1.98314 -0.00001 0.00000 -0.00073 -0.00073 1.98241 A33 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A34 1.86812 0.00002 0.00000 0.00126 0.00126 1.86938 A35 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98242 A36 0.91186 0.00000 0.00000 0.00055 0.00055 0.91241 A37 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A38 2.43178 -0.00001 0.00000 -0.00053 -0.00053 2.43124 A39 1.47239 0.00002 0.00000 0.00124 0.00124 1.47364 A40 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A41 2.24511 0.00000 0.00000 -0.00089 -0.00089 2.24422 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D3 2.96322 0.00000 0.00000 -0.00075 -0.00075 2.96247 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13340 D7 -2.98563 0.00000 0.00000 0.00077 0.00077 -2.98486 D8 0.17306 0.00000 0.00000 0.00082 0.00082 0.17388 D9 0.64054 -0.00006 0.00000 0.00229 0.00229 0.64283 D10 -2.86279 0.00000 0.00000 0.00117 0.00117 -2.86162 D11 -0.79407 0.00000 0.00000 0.00082 0.00082 -0.79325 D12 -2.68562 -0.00006 0.00000 0.00149 0.00149 -2.68413 D13 0.09424 0.00000 0.00000 0.00038 0.00038 0.09461 D14 2.16295 0.00000 0.00000 0.00003 0.00003 2.16299 D15 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D16 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D17 2.98564 0.00000 0.00000 -0.00078 -0.00078 2.98486 D18 -0.17305 0.00000 0.00000 -0.00083 -0.00083 -0.17388 D19 -0.64055 0.00006 0.00000 -0.00228 -0.00228 -0.64283 D20 2.86279 0.00000 0.00000 -0.00117 -0.00117 2.86162 D21 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79324 D22 2.68561 0.00006 0.00000 -0.00149 -0.00149 2.68413 D23 -0.09424 0.00000 0.00000 -0.00038 -0.00038 -0.09461 D24 -2.16294 0.00000 0.00000 -0.00005 -0.00005 -2.16299 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88022 -0.00003 0.00000 -0.00047 -0.00047 0.87974 D38 1.34717 -0.00002 0.00000 -0.00036 -0.00036 1.34681 D39 2.68076 -0.00002 0.00000 0.00074 0.00074 2.68150 D40 -1.02167 0.00000 0.00000 -0.00007 -0.00007 -1.02174 D41 3.06279 -0.00001 0.00000 -0.00045 -0.00045 3.06234 D42 -2.75344 0.00000 0.00000 -0.00034 -0.00034 -2.75378 D43 -1.41984 -0.00001 0.00000 0.00077 0.00077 -1.41908 D44 1.16091 0.00001 0.00000 -0.00005 -0.00005 1.16086 D45 -0.88022 0.00003 0.00000 0.00048 0.00048 -0.87974 D46 -1.34717 0.00002 0.00000 0.00037 0.00037 -1.34681 D47 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68150 D48 1.02173 0.00000 0.00000 0.00001 0.00001 1.02173 D49 -3.06279 0.00001 0.00000 0.00045 0.00045 -3.06234 D50 2.75344 0.00000 0.00000 0.00034 0.00034 2.75378 D51 1.41980 0.00001 0.00000 -0.00072 -0.00072 1.41908 D52 -1.16085 -0.00001 0.00000 -0.00002 -0.00002 -1.16087 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002902 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy= 6.684581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923203 0.693193 0.006775 2 6 0 -1.923067 -0.766653 0.006637 3 6 0 -3.066922 -1.450472 0.596324 4 6 0 -4.116726 -0.761030 1.104621 5 6 0 -4.116860 0.686954 1.104758 6 6 0 -3.067184 1.376688 0.596592 7 6 0 -0.783050 1.376617 -0.341995 8 6 0 -0.782788 -1.449800 -0.342262 9 1 0 -3.049080 -2.540217 0.596012 10 1 0 -4.982219 -1.268985 1.528869 11 1 0 -4.982447 1.194669 1.529103 12 1 0 -3.049545 2.466436 0.596486 13 1 0 -0.092846 1.055813 -1.116502 14 1 0 -0.092643 -1.128722 -1.116708 15 1 0 -0.665628 -2.502174 -0.110211 16 1 0 -0.666086 2.428969 -0.109745 17 16 0 0.546587 -0.036595 1.015386 18 8 0 1.859973 -0.036420 0.460701 19 8 0 0.161545 -0.036755 2.386270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216114 9 H 3.474153 2.181925 1.089891 2.136365 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136365 13 H 2.177946 2.816475 4.249749 4.942257 4.611153 14 H 2.816475 2.177946 3.447366 4.611154 4.942257 15 H 3.435920 2.146355 2.715047 4.051848 4.853626 16 H 2.146355 3.435920 4.616558 4.853627 4.051848 17 S 2.765817 2.765818 3.902832 4.720090 4.720089 18 O 3.879536 3.879537 5.127594 6.054801 6.054800 19 O 3.246689 3.246693 3.952910 4.524467 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447366 1.085890 2.711745 4.960188 6.025665 14 H 4.249749 2.711745 1.085890 3.696789 5.561178 15 H 4.616558 3.887483 1.084004 2.486171 4.779152 16 H 2.715047 1.084004 3.887483 5.556039 5.915144 17 S 3.902831 2.368033 2.368035 4.401457 5.687718 18 O 5.127593 3.102670 3.102672 5.512360 7.033902 19 O 3.952905 3.214546 3.214552 4.447523 5.358342 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696789 0.000000 14 H 6.025665 4.960188 2.184535 0.000000 15 H 5.915144 5.556039 3.741654 1.796585 0.000000 16 H 4.779152 2.486170 1.796585 3.741653 4.931142 17 S 5.687717 4.401454 2.479350 2.479350 2.969092 18 O 7.033902 5.512358 2.737526 2.737526 3.575547 19 O 5.358339 4.447515 3.678020 3.678023 3.604847 16 17 18 19 16 H 0.000000 17 S 2.969090 0.000000 18 O 3.575545 1.425713 0.000000 19 O 3.604838 1.423931 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 -0.656046 0.729921 -0.645264 2 6 0 -0.656047 -0.729925 -0.645260 3 6 0 -1.801646 -1.413580 -0.058778 4 6 0 -2.852834 -0.723990 0.446449 5 6 0 -2.852833 0.723994 0.446445 6 6 0 -1.801644 1.413580 -0.058785 7 6 0 0.485163 1.413204 -0.990840 8 6 0 0.485161 -1.413212 -0.990832 9 1 0 -1.783906 -2.503327 -0.058934 10 1 0 -3.719584 -1.231823 0.868271 11 1 0 -3.719581 1.231831 0.868265 12 1 0 -1.783902 2.503327 -0.058947 13 1 0 1.177548 1.092261 -1.763341 14 1 0 1.177547 -1.092274 -1.763333 15 1 0 0.601559 -2.465575 -0.758345 16 1 0 0.601562 2.465568 -0.758359 17 16 0 1.810782 0.000000 0.370473 18 8 0 3.125748 -0.000002 -0.180456 19 8 0 1.421824 0.000010 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052791 0.7011206 0.6546370 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 337.7117141904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000069 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400173711307E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.000005771 0.000004983 -0.000002610 2 6 0.000005724 -0.000004958 -0.000002585 3 6 -0.000002165 -0.000000421 0.000002066 4 6 0.000001020 -0.000002496 -0.000000346 5 6 0.000001013 0.000002502 -0.000000342 6 6 -0.000002168 0.000000418 0.000002072 7 6 -0.000009016 0.000000363 -0.000004234 8 6 -0.000008980 -0.000000412 -0.000004217 9 1 -0.000000048 -0.000000050 -0.000000086 10 1 -0.000000080 -0.000000033 -0.000000040 11 1 -0.000000076 0.000000032 -0.000000043 12 1 -0.000000048 0.000000057 -0.000000086 13 1 0.000000827 -0.000000206 0.000001598 14 1 0.000000836 0.000000201 0.000001589 15 1 0.000000515 0.000000376 0.000000500 16 1 0.000000513 -0.000000372 0.000000506 17 16 0.000005379 0.000000115 0.000005186 18 8 0.000000961 -0.000000033 -0.000000082 19 8 0.000000021 -0.000000065 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009016 RMS 0.000002734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005009 RMS 0.000001120 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03907 0.00522 0.00595 0.00699 0.00830 Eigenvalues --- 0.00867 0.01058 0.01395 0.01511 0.01609 Eigenvalues --- 0.01741 0.01966 0.02142 0.02227 0.02306 Eigenvalues --- 0.02552 0.02864 0.03023 0.03212 0.03510 Eigenvalues --- 0.03608 0.04338 0.06521 0.07897 0.10255 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11464 Eigenvalues --- 0.14752 0.14854 0.15956 0.22823 0.23456 Eigenvalues --- 0.25902 0.26183 0.26976 0.27098 0.27503 Eigenvalues --- 0.27976 0.30262 0.36554 0.38661 0.42343 Eigenvalues --- 0.49919 0.52529 0.57240 0.61219 0.64364 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.52661 -0.52634 0.29585 -0.29571 0.24157 D22 R19 R20 A29 R3 1 -0.24146 -0.11659 -0.11656 0.10927 0.09006 RFO step: Lambda0=1.804022175D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47493 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 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 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 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 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 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 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43124 0.00000 0.00000 0.00001 0.00001 2.43126 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D11 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D12 -2.68413 0.00000 0.00000 0.00004 0.00004 -2.68408 D13 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D14 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D22 2.68413 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D24 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D44 1.16086 0.00000 0.00000 -0.00002 -0.00002 1.16084 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 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy= 6.407772D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1927 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7794 -DE/DX = 0.0 ! ! A23 A(16,7,17) 113.3261 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,17) 113.3262 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,17,14) 67.9872 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.1078 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5838 -DE/DX = 0.0 ! ! A33 A(8,17,13) 67.9872 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1078 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5841 -DE/DX = 0.0 ! ! A36 A(13,17,14) 52.2774 -DE/DX = 0.0 ! ! A37 A(13,17,18) 84.4333 -DE/DX = 0.0 ! ! A38 A(13,17,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(14,17,18) 84.4333 -DE/DX = 0.0 ! ! A40 A(14,17,19) 139.3003 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7372 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8314 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9586 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4496 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7891 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.421 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9299 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9628 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8313 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9586 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4496 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7891 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.421 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.93 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,17,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 153.6389 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -58.5414 -DE/DX = 0.0 ! ! D41 D(16,7,17,8) 175.4594 -DE/DX = 0.0 ! ! D42 D(16,7,17,14) -157.7798 -DE/DX = 0.0 ! ! D43 D(16,7,17,18) -81.3072 -DE/DX = 0.0 ! ! D44 D(16,7,17,19) 66.5125 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,17,13) -77.1663 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6389 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5411 -DE/DX = 0.0 ! ! D49 D(15,8,17,7) -175.4594 -DE/DX = 0.0 ! ! D50 D(15,8,17,13) 157.7798 -DE/DX = 0.0 ! ! D51 D(15,8,17,18) 81.3072 -DE/DX = 0.0 ! ! D52 D(15,8,17,19) -66.5129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923203 0.693193 0.006775 2 6 0 -1.923067 -0.766653 0.006637 3 6 0 -3.066922 -1.450472 0.596324 4 6 0 -4.116726 -0.761030 1.104621 5 6 0 -4.116860 0.686954 1.104758 6 6 0 -3.067184 1.376688 0.596592 7 6 0 -0.783050 1.376617 -0.341995 8 6 0 -0.782788 -1.449800 -0.342262 9 1 0 -3.049080 -2.540217 0.596012 10 1 0 -4.982219 -1.268985 1.528869 11 1 0 -4.982447 1.194669 1.529103 12 1 0 -3.049545 2.466436 0.596486 13 1 0 -0.092846 1.055813 -1.116502 14 1 0 -0.092643 -1.128722 -1.116708 15 1 0 -0.665628 -2.502174 -0.110211 16 1 0 -0.666086 2.428969 -0.109745 17 16 0 0.546587 -0.036595 1.015386 18 8 0 1.859973 -0.036420 0.460701 19 8 0 0.161545 -0.036755 2.386270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216114 9 H 3.474153 2.181925 1.089891 2.136365 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136365 13 H 2.177946 2.816475 4.249749 4.942257 4.611153 14 H 2.816475 2.177946 3.447366 4.611154 4.942257 15 H 3.435920 2.146355 2.715047 4.051848 4.853626 16 H 2.146355 3.435920 4.616558 4.853627 4.051848 17 S 2.765817 2.765818 3.902832 4.720090 4.720089 18 O 3.879536 3.879537 5.127594 6.054801 6.054800 19 O 3.246689 3.246693 3.952910 4.524467 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447366 1.085890 2.711745 4.960188 6.025665 14 H 4.249749 2.711745 1.085890 3.696789 5.561178 15 H 4.616558 3.887483 1.084004 2.486171 4.779152 16 H 2.715047 1.084004 3.887483 5.556039 5.915144 17 S 3.902831 2.368033 2.368035 4.401457 5.687718 18 O 5.127593 3.102670 3.102672 5.512360 7.033902 19 O 3.952905 3.214546 3.214552 4.447523 5.358342 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696789 0.000000 14 H 6.025665 4.960188 2.184535 0.000000 15 H 5.915144 5.556039 3.741654 1.796585 0.000000 16 H 4.779152 2.486170 1.796585 3.741653 4.931142 17 S 5.687717 4.401454 2.479350 2.479350 2.969092 18 O 7.033902 5.512358 2.737526 2.737526 3.575547 19 O 5.358339 4.447515 3.678020 3.678023 3.604847 16 17 18 19 16 H 0.000000 17 S 2.969090 0.000000 18 O 3.575545 1.425713 0.000000 19 O 3.604838 1.423931 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 -0.656046 0.729921 -0.645264 2 6 0 -0.656047 -0.729925 -0.645260 3 6 0 -1.801646 -1.413580 -0.058778 4 6 0 -2.852834 -0.723990 0.446449 5 6 0 -2.852833 0.723994 0.446445 6 6 0 -1.801644 1.413580 -0.058785 7 6 0 0.485163 1.413204 -0.990840 8 6 0 0.485161 -1.413212 -0.990832 9 1 0 -1.783906 -2.503327 -0.058934 10 1 0 -3.719584 -1.231823 0.868271 11 1 0 -3.719581 1.231831 0.868265 12 1 0 -1.783902 2.503327 -0.058947 13 1 0 1.177548 1.092261 -1.763341 14 1 0 1.177547 -1.092274 -1.763333 15 1 0 0.601559 -2.465575 -0.758345 16 1 0 0.601562 2.465568 -0.758359 17 16 0 1.810782 0.000000 0.370473 18 8 0 3.125748 -0.000002 -0.180456 19 8 0 1.421824 0.000010 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052791 0.7011206 0.6546370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 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 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659634 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643900 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165884 16 H 0.165884 17 S 1.340366 18 O -0.672866 19 O -0.643900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 17 S 1.340366 18 O -0.672866 19 O -0.643900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117141904D+02 E-N=-6.035223489759D+02 KE=-3.434125174890D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|YW14115|14-Dec-20 17|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-1.9232026218,0.6931926687,0. 0067748228|C,-1.9230671204,-0.766653248,0.0066368514|C,-3.0669215364,- 1.4504719923,0.5963244634|C,-4.1167255287,-0.7610297913,1.1046205994|C ,-4.1168597392,0.6869544185,1.104757786|C,-3.0671836825,1.3766875591,0 .5965921368|C,-0.7830498993,1.3766165975,-0.3419950205|C,-0.7827875489 ,-1.4497995389,-0.3422617247|H,-3.0490804426,-2.5402174015,0.596011762 |H,-4.9822187023,-1.268985438,1.5288691663|H,-4.9824469903,1.194669212 ,1.5291027417|H,-3.049544605,2.4664362941,0.5964860067|H,-0.0928464379 ,1.0558133593,-1.1165023509|H,-0.0926429129,-1.1287215865,-1.116707570 6|H,-0.6656278083,-2.5021736625,-0.1102107456|H,-0.6660855264,2.428968 6124,-0.1097452887|S,0.5465865203,-0.0365949637,1.0153857793|O,1.85997 26787,-0.0364202748,0.4607006834|O,0.1615449338,-0.0367548442,2.386269 9017||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.384e-009| RMSF=2.734e-006|Dipole=-1.269949,-0.000052,-0.7647066|PG=C01 [X(C8H8O2 S1)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:14:08 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9232026218,0.6931926687,0.0067748228 C,0,-1.9230671204,-0.766653248,0.0066368514 C,0,-3.0669215364,-1.4504719923,0.5963244634 C,0,-4.1167255287,-0.7610297913,1.1046205994 C,0,-4.1168597392,0.6869544185,1.104757786 C,0,-3.0671836825,1.3766875591,0.5965921368 C,0,-0.7830498993,1.3766165975,-0.3419950205 C,0,-0.7827875489,-1.4497995389,-0.3422617247 H,0,-3.0490804426,-2.5402174015,0.596011762 H,0,-4.9822187023,-1.268985438,1.5288691663 H,0,-4.9824469903,1.194669212,1.5291027417 H,0,-3.049544605,2.4664362941,0.5964860067 H,0,-0.0928464379,1.0558133593,-1.1165023509 H,0,-0.0926429129,-1.1287215865,-1.1167075706 H,0,-0.6656278083,-2.5021736625,-0.1102107456 H,0,-0.6660855264,2.4289686124,-0.1097452887 S,0,0.5465865203,-0.0365949637,1.0153857793 O,0,1.8599726787,-0.0364202748,0.4607006834 O,0,0.1615449338,-0.0367548442,2.3862699017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.154 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3514 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(16,7,17) 113.3261 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.154 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 121.1927 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 91.3514 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,8,17) 113.3262 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,17,14) 67.9872 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 107.1078 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 113.5838 calculate D2E/DX2 analytically ! ! A33 A(8,17,13) 67.9872 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1078 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5841 calculate D2E/DX2 analytically ! ! A36 A(13,17,14) 52.2774 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 84.4333 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 139.3001 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 84.4333 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 139.3003 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7372 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7372 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8314 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9586 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4496 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7891 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.421 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9299 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0201 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9628 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8313 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9586 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4496 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7891 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.421 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.93 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,14) 77.1663 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 153.6389 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -58.5414 calculate D2E/DX2 analytically ! ! D41 D(16,7,17,8) 175.4594 calculate D2E/DX2 analytically ! ! D42 D(16,7,17,14) -157.7798 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,18) -81.3072 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,19) 66.5125 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,13) -77.1663 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6389 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.5411 calculate D2E/DX2 analytically ! ! D49 D(15,8,17,7) -175.4594 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,13) 157.7798 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,18) 81.3072 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,19) -66.5129 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923203 0.693193 0.006775 2 6 0 -1.923067 -0.766653 0.006637 3 6 0 -3.066922 -1.450472 0.596324 4 6 0 -4.116726 -0.761030 1.104621 5 6 0 -4.116860 0.686954 1.104758 6 6 0 -3.067184 1.376688 0.596592 7 6 0 -0.783050 1.376617 -0.341995 8 6 0 -0.782788 -1.449800 -0.342262 9 1 0 -3.049080 -2.540217 0.596012 10 1 0 -4.982219 -1.268985 1.528869 11 1 0 -4.982447 1.194669 1.529103 12 1 0 -3.049545 2.466436 0.596486 13 1 0 -0.092846 1.055813 -1.116502 14 1 0 -0.092643 -1.128722 -1.116708 15 1 0 -0.665628 -2.502174 -0.110211 16 1 0 -0.666086 2.428969 -0.109745 17 16 0 0.546587 -0.036595 1.015386 18 8 0 1.859973 -0.036420 0.460701 19 8 0 0.161545 -0.036755 2.386270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216114 9 H 3.474153 2.181925 1.089891 2.136365 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136365 13 H 2.177946 2.816475 4.249749 4.942257 4.611153 14 H 2.816475 2.177946 3.447366 4.611154 4.942257 15 H 3.435920 2.146355 2.715047 4.051848 4.853626 16 H 2.146355 3.435920 4.616558 4.853627 4.051848 17 S 2.765817 2.765818 3.902832 4.720090 4.720089 18 O 3.879536 3.879537 5.127594 6.054801 6.054800 19 O 3.246689 3.246693 3.952910 4.524467 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447366 1.085890 2.711745 4.960188 6.025665 14 H 4.249749 2.711745 1.085890 3.696789 5.561178 15 H 4.616558 3.887483 1.084004 2.486171 4.779152 16 H 2.715047 1.084004 3.887483 5.556039 5.915144 17 S 3.902831 2.368033 2.368035 4.401457 5.687718 18 O 5.127593 3.102670 3.102672 5.512360 7.033902 19 O 3.952905 3.214546 3.214552 4.447523 5.358342 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696789 0.000000 14 H 6.025665 4.960188 2.184535 0.000000 15 H 5.915144 5.556039 3.741654 1.796585 0.000000 16 H 4.779152 2.486170 1.796585 3.741653 4.931142 17 S 5.687717 4.401454 2.479350 2.479350 2.969092 18 O 7.033902 5.512358 2.737526 2.737526 3.575547 19 O 5.358339 4.447515 3.678020 3.678023 3.604847 16 17 18 19 16 H 0.000000 17 S 2.969090 0.000000 18 O 3.575545 1.425713 0.000000 19 O 3.604838 1.423931 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 -0.656046 0.729921 -0.645264 2 6 0 -0.656047 -0.729925 -0.645260 3 6 0 -1.801646 -1.413580 -0.058778 4 6 0 -2.852834 -0.723990 0.446449 5 6 0 -2.852833 0.723994 0.446445 6 6 0 -1.801644 1.413580 -0.058785 7 6 0 0.485163 1.413204 -0.990840 8 6 0 0.485161 -1.413212 -0.990832 9 1 0 -1.783906 -2.503327 -0.058934 10 1 0 -3.719584 -1.231823 0.868271 11 1 0 -3.719581 1.231831 0.868265 12 1 0 -1.783902 2.503327 -0.058947 13 1 0 1.177548 1.092261 -1.763341 14 1 0 1.177547 -1.092274 -1.763333 15 1 0 0.601559 -2.465575 -0.758345 16 1 0 0.601562 2.465568 -0.758359 17 16 0 1.810782 0.000000 0.370473 18 8 0 3.125748 -0.000002 -0.180456 19 8 0 1.421824 0.000010 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052791 0.7011206 0.6546370 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 337.7117141904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\che ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400173711648E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-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= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 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 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659634 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643900 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165884 16 H 0.165884 17 S 1.340366 18 O -0.672866 19 O -0.643900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 17 S 1.340366 18 O -0.672866 19 O -0.643900 APT charges: 1 1 C -0.081976 2 C -0.081978 3 C -0.166467 4 C -0.161549 5 C -0.161549 6 C -0.166467 7 C -0.264692 8 C -0.264690 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123266 14 H 0.123266 15 H 0.220283 16 H 0.220283 17 S 1.671521 18 O -0.955818 19 O -0.792360 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081976 2 C -0.081978 3 C 0.012537 4 C 0.028914 5 C 0.028914 6 C 0.012537 7 C 0.078856 8 C 0.078858 17 S 1.671521 18 O -0.955818 19 O -0.792360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117141904D+02 E-N=-6.035223489923D+02 KE=-3.434125175061D+01 Exact polarizability: 160.780 0.000 107.373 -19.758 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 --- -486.5897 -1.6222 -1.5249 -0.2586 -0.0181 0.7995 Low frequencies --- 1.4226 73.6308 77.7398 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121526 77.6701577 29.4633859 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 -- -486.5897 73.6308 77.7398 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2031 3.4689 1.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 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 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9619 149.9226 165.3644 Red. masses -- 6.5299 10.1531 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 0.04 0.01 0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 0.10 0.02 0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 0.11 0.07 0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 15 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 16 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6210 241.4286 287.6644 Red. masses -- 5.2896 13.2164 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8120 24.9351 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 16 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2077 410.2179 442.5060 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4883 0.5064 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 16 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2675 486.3359 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1010 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2468 729.4204 741.3107 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3457 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 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 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 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 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0150 820.6276 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9792 2.3849 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 16 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 16 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 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 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6674 976.2042 985.6467 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3306 194.9160 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 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 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1413 1049.1257 1103.5156 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3478 2.1926 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 0.09 0.03 0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 14 1 0.30 0.19 0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 1 0.25 0.15 0.35 0.29 0.11 0.31 -0.04 0.01 0.03 16 1 0.25 -0.15 0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 17 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0156 1193.3611 1223.1988 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2419 1.5614 220.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -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 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 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 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8146 1304.7060 1314.1225 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 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 -- 1354.7708 1381.9457 1449.3273 Red. masses -- 2.0053 1.9509 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9047 28.9104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 16 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 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 -- 1532.4214 1640.6208 1652.0158 Red. masses -- 7.0153 9.5787 9.8629 Frc consts -- 9.7063 15.1905 15.8592 IR Inten -- 73.3461 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -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 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 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 43 44 45 A A A Frequencies -- 1729.2831 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 90.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 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 -- 43.4834 53.1460 58.9196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 16 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 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 -- 2761.0131 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1156 249.3995 21.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 15 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 16 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 899.995032574.081022756.85788 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.95 215.70 237.92 (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 0.188631D-43 -43.724388 -100.679124 Total V=0 0.613705D+17 16.787960 38.655706 Vib (Bot) 0.243564D-57 -57.613387 -132.659726 Vib (Bot) 1 0.279963D+01 0.447100 1.029486 Vib (Bot) 2 0.265005D+01 0.423255 0.974580 Vib (Bot) 3 0.209579D+01 0.321348 0.739931 Vib (Bot) 4 0.135252D+01 0.131144 0.301971 Vib (Bot) 5 0.122050D+01 0.086537 0.199259 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811639D+00 -0.090637 -0.208700 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407032 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841141 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941907 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792430D+03 2.898961 6.675104 Vib (V=0) 1 0.334392D+01 0.524257 1.207145 Vib (V=0) 2 0.319681D+01 0.504717 1.162154 Vib (V=0) 3 0.265461D+01 0.424001 0.976298 Vib (V=0) 4 0.194198D+01 0.288245 0.663710 Vib (V=0) 5 0.181894D+01 0.259820 0.598257 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373829 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 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005769 0.000004987 -0.000002614 2 6 0.000005721 -0.000004961 -0.000002588 3 6 -0.000002162 -0.000000421 0.000002067 4 6 0.000001018 -0.000002494 -0.000000346 5 6 0.000001011 0.000002499 -0.000000343 6 6 -0.000002166 0.000000418 0.000002071 7 6 -0.000009015 0.000000363 -0.000004232 8 6 -0.000008980 -0.000000412 -0.000004215 9 1 -0.000000048 -0.000000050 -0.000000085 10 1 -0.000000080 -0.000000033 -0.000000040 11 1 -0.000000076 0.000000032 -0.000000042 12 1 -0.000000048 0.000000056 -0.000000086 13 1 0.000000827 -0.000000206 0.000001598 14 1 0.000000835 0.000000202 0.000001589 15 1 0.000000516 0.000000376 0.000000501 16 1 0.000000513 -0.000000373 0.000000506 17 16 0.000005380 0.000000113 0.000005188 18 8 0.000000959 -0.000000032 -0.000000084 19 8 0.000000023 -0.000000064 0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009015 RMS 0.000002734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005009 RMS 0.000001120 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: R18 R15 D9 D19 D12 1 -0.52912 -0.52912 0.29145 -0.29145 0.24289 D22 R20 R19 A29 R3 1 -0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 116.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47493 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 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 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 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 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 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 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D10 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D11 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D12 -2.68413 0.00000 0.00000 0.00004 0.00004 -2.68408 D13 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D14 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D22 2.68413 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D24 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D44 1.16086 0.00000 0.00000 -0.00002 -0.00002 1.16084 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 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy= 6.425693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1927 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7794 -DE/DX = 0.0 ! ! A23 A(16,7,17) 113.3261 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,17) 113.3262 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,17,14) 67.9872 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.1078 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5838 -DE/DX = 0.0 ! ! A33 A(8,17,13) 67.9872 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1078 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5841 -DE/DX = 0.0 ! ! A36 A(13,17,14) 52.2774 -DE/DX = 0.0 ! ! A37 A(13,17,18) 84.4333 -DE/DX = 0.0 ! ! A38 A(13,17,19) 139.3001 -DE/DX = 0.0 ! ! A39 A(14,17,18) 84.4333 -DE/DX = 0.0 ! ! A40 A(14,17,19) 139.3003 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7372 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8314 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9586 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4496 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7891 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.421 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9299 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9628 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8313 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9586 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4496 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7891 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.421 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.93 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,17,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 153.6389 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -58.5414 -DE/DX = 0.0 ! ! D41 D(16,7,17,8) 175.4594 -DE/DX = 0.0 ! ! D42 D(16,7,17,14) -157.7798 -DE/DX = 0.0 ! ! D43 D(16,7,17,18) -81.3072 -DE/DX = 0.0 ! ! D44 D(16,7,17,19) 66.5125 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,17,13) -77.1663 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6389 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5411 -DE/DX = 0.0 ! ! D49 D(15,8,17,7) -175.4594 -DE/DX = 0.0 ! ! D50 D(15,8,17,13) 157.7798 -DE/DX = 0.0 ! ! D51 D(15,8,17,18) 81.3072 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:14:21 2017.