Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8660. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropi cTS_optTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65001 -0.72626 -0.65965 C 0.65366 0.7393 -0.64917 C 1.8012 1.41416 -0.04897 C 2.84382 0.71809 0.46032 C 2.83984 -0.73235 0.45031 C 1.7935 -1.4156 -0.0687 C -0.48084 -1.40544 -1.02298 C -0.4729 1.42981 -1.0029 H 1.78699 2.50402 -0.04312 H 3.70919 1.21865 0.89365 H 3.70233 -1.24361 0.87683 H 1.77335 -2.50535 -0.07782 H -0.59438 -2.46413 -0.81859 H -1.19086 1.09911 -1.74697 S -1.80962 -0.00241 0.38344 O -1.40841 -0.02 1.74847 O -3.12006 0.00443 -0.17584 H -0.58107 2.48593 -0.78335 H -1.19363 -1.06164 -1.76642 Add virtual bond connecting atoms S15 and C7 Dist= 4.52D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4656 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4601 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3683 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3679 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3531 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4505 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3532 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) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.39 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4769 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4229 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4248 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4745 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8557 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0217 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3583 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8406 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0591 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3448 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4976 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0033 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4929 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6432 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6904 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6659 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6431 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6675 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6889 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.495 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0097 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4892 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4127 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.679 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.5555 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.8332 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.6852 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.6223 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4633 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.4388 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.689 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 114.1294 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.5872 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.4206 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.6104 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 106.4498 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.8589 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 106.4187 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.353 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 139.4828 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 83.6851 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 51.7503 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 129.4911 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 139.2877 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 83.6834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1457 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.157 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0219 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2963 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.595 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.281 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.6103 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -165.2507 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.517 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 33.6094 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 4.5201 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.2538 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -156.6198 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2501 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6414 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.296 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.5955 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -33.233 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.2906 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 165.2439 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 156.9389 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.5374 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -4.5841 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3074 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9495 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6241 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.119 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0105 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7415 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7637 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0117 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3096 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6216 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9486 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1202 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.0634 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.853 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -57.9356 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.5536 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 176.1674 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -157.0431 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,16) 67.1683 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,17) -81.3424 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.0635 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 57.6152 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -153.595 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) -77.9083 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -176.1748 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,16) -67.4961 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,17) 81.2937 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,19) 156.9804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650007 -0.726263 -0.659650 2 6 0 0.653659 0.739297 -0.649170 3 6 0 1.801203 1.414155 -0.048967 4 6 0 2.843818 0.718091 0.460321 5 6 0 2.839838 -0.732345 0.450314 6 6 0 1.793500 -1.415600 -0.068697 7 6 0 -0.480843 -1.405440 -1.022975 8 6 0 -0.472895 1.429805 -1.002896 9 1 0 1.786989 2.504021 -0.043120 10 1 0 3.709187 1.218652 0.893645 11 1 0 3.702328 -1.243605 0.876827 12 1 0 1.773349 -2.505349 -0.077823 13 1 0 -0.594381 -2.464127 -0.818592 14 1 0 -1.190857 1.099114 -1.746969 15 16 0 -1.809615 -0.002414 0.383440 16 8 0 -1.408413 -0.019998 1.748473 17 8 0 -3.120062 0.004425 -0.175838 18 1 0 -0.581072 2.485933 -0.783354 19 1 0 -1.193631 -1.061643 -1.766417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465602 0.000000 3 C 2.505908 1.460320 0.000000 4 C 2.855398 2.455243 1.353117 0.000000 5 C 2.455080 2.855516 2.436289 1.450476 0.000000 6 C 1.460133 2.505946 2.829834 2.436322 1.353157 7 C 1.368250 2.454938 3.755868 4.214608 3.694666 8 C 2.455067 1.367862 2.466120 3.694337 4.214370 9 H 3.479594 2.183113 1.089974 2.135389 3.438900 10 H 3.943856 3.456344 2.137087 1.089585 2.181444 11 H 3.456164 3.943976 3.396330 2.181460 1.089582 12 H 2.183018 3.479637 3.919709 3.438905 2.135385 13 H 2.143347 3.442126 4.623009 4.856268 4.050068 14 H 2.811235 2.176435 3.454690 4.614749 4.942550 15 S 2.767984 2.772028 3.902775 4.709509 4.706876 16 O 3.245760 3.252286 3.948319 4.503952 4.498921 17 O 3.870581 3.873635 5.120770 6.040023 6.037823 18 H 3.442247 2.143199 2.713534 4.049922 4.856117 19 H 2.176330 2.811424 4.248322 4.942349 4.614239 6 7 8 9 10 6 C 0.000000 7 C 2.466452 0.000000 8 C 3.755743 2.835327 0.000000 9 H 3.919710 4.624615 2.679960 0.000000 10 H 3.396357 5.302419 4.596875 2.494904 0.000000 11 H 2.137106 4.597212 5.302166 4.308077 2.462324 12 H 1.089973 2.680391 4.624587 5.009509 4.308062 13 H 2.713619 1.084196 3.900184 5.563702 5.917374 14 H 4.248149 2.702051 1.085574 3.707348 5.567545 15 S 3.896660 2.390004 2.400000 4.404512 5.675252 16 O 3.937265 3.234310 3.247638 4.448716 5.334305 17 O 5.115764 3.109797 3.118209 5.508606 7.018318 18 H 4.622909 3.900032 1.084116 2.481126 4.777515 19 H 3.454054 1.085803 2.703653 4.956592 6.026052 11 12 13 14 15 11 H 0.000000 12 H 2.494858 0.000000 13 H 4.777638 2.481246 0.000000 14 H 6.026267 4.956281 3.730195 0.000000 15 S 5.671464 4.394892 2.996949 2.476867 0.000000 16 O 5.326974 4.431245 3.636789 3.676664 1.422880 17 O 7.015033 5.500368 3.589700 2.718203 1.424819 18 H 5.917193 5.563629 4.950203 1.795455 3.010415 19 H 5.566890 3.706563 1.795671 2.160846 2.474528 16 17 18 19 16 O 0.000000 17 O 2.575522 0.000000 18 H 3.657093 3.601864 0.000000 19 H 3.672275 2.716170 3.731881 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 0.650007 -0.726263 -0.659650 2 6 0 0.653659 0.739297 -0.649170 3 6 0 1.801203 1.414155 -0.048967 4 6 0 2.843818 0.718091 0.460321 5 6 0 2.839838 -0.732345 0.450314 6 6 0 1.793500 -1.415600 -0.068697 7 6 0 -0.480843 -1.405440 -1.022975 8 6 0 -0.472895 1.429805 -1.002896 9 1 0 1.786989 2.504021 -0.043120 10 1 0 3.709187 1.218652 0.893645 11 1 0 3.702328 -1.243605 0.876827 12 1 0 1.773349 -2.505349 -0.077823 13 1 0 -0.594381 -2.464127 -0.818592 14 1 0 -1.190857 1.099114 -1.746969 15 16 0 -1.809615 -0.002414 0.383440 16 8 0 -1.408413 -0.019998 1.748473 17 8 0 -3.120062 0.004425 -0.175838 18 1 0 -0.581072 2.485933 -0.783354 19 1 0 -1.193631 -1.061643 -1.766417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9814880 0.7023514 0.6572713 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 337.5815851636 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) = 0.377066584343E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.08D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.86D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.32D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.74D-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 -- -1.17814 -1.10904 -1.09263 -1.03208 -0.99854 Alpha occ. eigenvalues -- -0.91146 -0.85793 -0.78187 -0.73646 -0.73073 Alpha occ. eigenvalues -- -0.64123 -0.62053 -0.60231 -0.55315 -0.55238 Alpha occ. eigenvalues -- -0.54172 -0.53763 -0.53240 -0.52094 -0.51097 Alpha occ. eigenvalues -- -0.48234 -0.46654 -0.44290 -0.43380 -0.43061 Alpha occ. eigenvalues -- -0.41491 -0.40101 -0.33025 -0.32947 Alpha virt. eigenvalues -- -0.05309 -0.01516 0.01734 0.02751 0.04396 Alpha virt. eigenvalues -- 0.08170 0.10332 0.12949 0.13332 0.14669 Alpha virt. eigenvalues -- 0.15868 0.17075 0.17698 0.18386 0.19695 Alpha virt. eigenvalues -- 0.19763 0.20244 0.20414 0.20829 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21499 0.22081 0.29234 0.29674 Alpha virt. eigenvalues -- 0.30370 0.30657 0.34070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173416 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.407345 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849632 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849652 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844197 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834171 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823928 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.702098 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633603 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.662563 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834335 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823654 Mulliken charges: 1 1 C 0.055793 2 C 0.055072 3 C -0.173155 4 C -0.124668 5 C -0.124293 6 C -0.173416 7 C -0.407345 8 C -0.405897 9 H 0.155741 10 H 0.150368 11 H 0.150348 12 H 0.155803 13 H 0.165829 14 H 0.176072 15 S 1.297902 16 O -0.633603 17 O -0.662563 18 H 0.165665 19 H 0.176346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055793 2 C 0.055072 3 C -0.017414 4 C 0.025700 5 C 0.026054 6 C -0.017613 7 C -0.065170 8 C -0.064159 15 S 1.297902 16 O -0.633603 17 O -0.662563 APT charges: 1 1 C 0.055793 2 C 0.055072 3 C -0.173155 4 C -0.124668 5 C -0.124293 6 C -0.173416 7 C -0.407345 8 C -0.405897 9 H 0.155741 10 H 0.150368 11 H 0.150348 12 H 0.155803 13 H 0.165829 14 H 0.176072 15 S 1.297902 16 O -0.633603 17 O -0.662563 18 H 0.165665 19 H 0.176346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055793 2 C 0.055072 3 C -0.017414 4 C 0.025700 5 C 0.026054 6 C -0.017613 7 C -0.065170 8 C -0.064159 15 S 1.297902 16 O -0.633603 17 O -0.662563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2636 Y= 0.0273 Z= -1.9286 Tot= 3.7909 N-N= 3.375815851636D+02 E-N=-6.032697440394D+02 KE=-3.433797176832D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.705 -0.336 80.745 30.445 -0.088 56.439 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 -0.000002017 -0.000001860 -0.000007475 2 6 0.000004718 0.000010183 -0.000001388 3 6 -0.000005219 -0.000003596 -0.000008769 4 6 -0.000001790 0.000006647 -0.000002411 5 6 -0.000001183 -0.000005465 -0.000000797 6 6 0.000002136 0.000003960 0.000000286 7 6 0.002426050 -0.002543214 -0.002544769 8 6 0.002302951 0.002446725 -0.002339030 9 1 0.000002892 -0.000002441 0.000001429 10 1 -0.000001568 -0.000000774 0.000002969 11 1 0.000001626 0.000000821 0.000000339 12 1 -0.000000862 -0.000002553 0.000002938 13 1 -0.000009068 0.000003543 -0.000006791 14 1 -0.000006270 0.000004415 -0.000007788 15 16 -0.004717116 0.000082770 0.004925072 16 8 0.000009343 0.000018850 0.000007850 17 8 0.000011308 -0.000003152 -0.000009952 18 1 -0.000006416 -0.000011269 -0.000004920 19 1 -0.000009513 -0.000003591 -0.000006793 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925072 RMS 0.001200196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003162805 RMS 0.000475429 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 --- -0.02641 0.00537 0.00606 0.00701 0.00827 Eigenvalues --- 0.00863 0.01061 0.01437 0.01495 0.01616 Eigenvalues --- 0.01746 0.01971 0.02032 0.02227 0.02306 Eigenvalues --- 0.02553 0.02864 0.03014 0.03209 0.03521 Eigenvalues --- 0.03597 0.04327 0.06543 0.07906 0.10262 Eigenvalues --- 0.10354 0.10917 0.11042 0.11053 0.11489 Eigenvalues --- 0.14758 0.14861 0.15948 0.22815 0.23450 Eigenvalues --- 0.25907 0.26183 0.26970 0.27095 0.27505 Eigenvalues --- 0.27977 0.30302 0.36503 0.38696 0.42394 Eigenvalues --- 0.49885 0.52492 0.57034 0.61080 0.64282 Eigenvalues --- 0.70711 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D19 D14 1 -0.51999 -0.51962 0.30278 -0.30157 0.24412 D22 R19 R22 A29 A39 1 -0.24343 -0.12503 -0.12412 0.10452 -0.08183 RFO step: Lambda0=7.096612066D-04 Lambda=-1.77128150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764260 RMS(Int)= 0.00037526 Iteration 2 RMS(Cart)= 0.00032927 RMS(Int)= 0.00012392 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76959 0.00055 0.00000 -0.01180 -0.01192 2.75767 R2 2.75925 -0.00002 0.00000 -0.00570 -0.00573 2.75352 R3 2.58562 0.00029 0.00000 0.01220 0.01213 2.59775 R4 2.75960 -0.00003 0.00000 -0.00599 -0.00601 2.75359 R5 2.58489 0.00029 0.00000 0.01278 0.01276 2.59765 R6 2.55702 0.00002 0.00000 0.00352 0.00354 2.56056 R7 2.05975 0.00000 0.00000 -0.00017 -0.00017 2.05958 R8 2.74100 0.00004 0.00000 -0.00489 -0.00484 2.73616 R9 2.05902 0.00000 0.00000 -0.00009 -0.00009 2.05893 R10 2.55710 0.00002 0.00000 0.00346 0.00348 2.56057 R11 2.05901 0.00000 0.00000 -0.00009 -0.00009 2.05892 R12 2.05975 0.00000 0.00000 -0.00017 -0.00017 2.05958 R13 2.04883 0.00000 0.00000 -0.00018 -0.00018 2.04865 R14 4.51645 0.00316 0.00000 -0.05434 -0.05442 4.46203 R15 2.05187 -0.00006 0.00000 0.00023 0.00030 2.05217 R16 2.05144 -0.00004 0.00000 0.00057 0.00070 2.05214 R17 4.53534 0.00299 0.00000 -0.07244 -0.07258 4.46277 R18 2.04868 -0.00001 0.00000 -0.00008 -0.00008 2.04860 R19 4.68060 0.00077 0.00000 0.00023 0.00034 4.68094 R20 2.68885 0.00001 0.00000 0.00268 0.00268 2.69153 R21 2.69252 -0.00001 0.00000 0.00226 0.00226 2.69478 R22 4.67618 0.00082 0.00000 0.00427 0.00437 4.68055 A1 2.05697 -0.00005 0.00000 0.00236 0.00243 2.05940 A2 2.09477 0.00007 0.00000 -0.00468 -0.00503 2.08974 A3 2.11810 0.00001 0.00000 0.00073 0.00098 2.11909 A4 2.05671 -0.00005 0.00000 0.00256 0.00260 2.05931 A5 2.09543 0.00007 0.00000 -0.00521 -0.00552 2.08990 A6 2.11787 0.00000 0.00000 0.00094 0.00116 2.11903 A7 2.12053 0.00000 0.00000 -0.00165 -0.00171 2.11882 A8 2.04209 0.00001 0.00000 0.00258 0.00260 2.04470 A9 2.12045 0.00000 0.00000 -0.00095 -0.00092 2.11953 A10 2.10562 0.00005 0.00000 -0.00089 -0.00088 2.10474 A11 2.12390 -0.00003 0.00000 -0.00122 -0.00122 2.12267 A12 2.05366 -0.00003 0.00000 0.00210 0.00210 2.05576 A13 2.10562 0.00005 0.00000 -0.00090 -0.00090 2.10472 A14 2.05369 -0.00003 0.00000 0.00208 0.00208 2.05577 A15 2.12387 -0.00002 0.00000 -0.00119 -0.00119 2.12269 A16 2.12049 -0.00001 0.00000 -0.00161 -0.00168 2.11881 A17 2.04220 0.00000 0.00000 0.00248 0.00251 2.04472 A18 2.12039 0.00000 0.00000 -0.00089 -0.00086 2.11953 A19 2.11905 0.00008 0.00000 -0.00450 -0.00448 2.11457 A20 1.58265 0.00056 0.00000 0.01467 0.01479 1.59744 A21 2.17390 0.00010 0.00000 -0.00691 -0.00733 2.16658 A22 1.98676 -0.00015 0.00000 -0.01111 -0.01119 1.97558 A23 1.94927 -0.00002 0.00000 0.00132 0.00108 1.95035 A24 2.17507 0.00008 0.00000 -0.00778 -0.00831 2.16676 A25 1.57888 0.00058 0.00000 0.01810 0.01826 1.59714 A26 2.11951 0.00008 0.00000 -0.00483 -0.00484 2.11467 A27 1.94934 -0.00002 0.00000 0.00131 0.00101 1.95035 A28 1.99193 -0.00019 0.00000 -0.01665 -0.01672 1.97522 A29 1.26689 -0.00069 0.00000 0.01471 0.01449 1.28137 A30 1.17671 -0.00038 0.00000 0.01224 0.01240 1.18911 A31 1.98287 0.00005 0.00000 -0.00137 -0.00127 1.98160 A32 1.85790 0.00017 0.00000 0.01496 0.01483 1.87273 A33 1.98721 0.00003 0.00000 -0.00667 -0.00662 1.98060 A34 1.85736 0.00017 0.00000 0.01548 0.01535 1.87271 A35 1.17553 -0.00037 0.00000 0.01348 0.01350 1.18904 A36 2.43443 -0.00014 0.00000 -0.00417 -0.00437 2.43006 A37 1.46058 0.00021 0.00000 0.01620 0.01619 1.47677 A38 0.90321 -0.00006 0.00000 0.01088 0.01133 0.91454 A39 2.26005 -0.00002 0.00000 -0.01920 -0.01923 2.24082 A40 2.43103 -0.00014 0.00000 0.00022 0.00014 2.43117 A41 1.46055 0.00021 0.00000 0.01624 0.01622 1.47677 D1 0.00058 0.00000 0.00000 -0.00085 -0.00086 -0.00028 D2 -2.96960 -0.00016 0.00000 0.01008 0.00999 -2.95961 D3 2.96980 0.00016 0.00000 -0.01092 -0.01083 2.95897 D4 -0.00038 0.00000 0.00000 0.00001 0.00002 -0.00037 D5 -0.02262 0.00005 0.00000 -0.00292 -0.00292 -0.02555 D6 3.13452 0.00005 0.00000 -0.00100 -0.00101 3.13352 D7 -2.98942 -0.00012 0.00000 0.00785 0.00785 -2.98157 D8 0.16773 -0.00012 0.00000 0.00976 0.00977 0.17750 D9 -2.88417 -0.00016 0.00000 0.02688 0.02680 -2.85737 D10 -0.81187 0.00008 0.00000 0.02204 0.02194 -0.78994 D11 0.58660 -0.00079 0.00000 0.06607 0.06589 0.65249 D12 0.07889 0.00000 0.00000 0.01659 0.01659 0.09548 D13 2.15118 0.00024 0.00000 0.01176 0.01173 2.16291 D14 -2.73353 -0.00064 0.00000 0.05578 0.05569 -2.67784 D15 0.02182 -0.00005 0.00000 0.00410 0.00411 0.02592 D16 -3.13533 -0.00005 0.00000 0.00216 0.00217 -3.13316 D17 2.98968 0.00012 0.00000 -0.00761 -0.00762 2.98206 D18 -0.16747 0.00012 0.00000 -0.00954 -0.00955 -0.17703 D19 -0.58003 0.00076 0.00000 -0.07201 -0.07181 -0.65183 D20 0.80792 -0.00004 0.00000 -0.01776 -0.01770 0.79022 D21 2.88405 0.00017 0.00000 -0.02707 -0.02701 2.85704 D22 2.73910 0.00059 0.00000 -0.06083 -0.06069 2.67841 D23 -2.15614 -0.00020 0.00000 -0.00658 -0.00659 -2.16272 D24 -0.08001 0.00001 0.00000 -0.01588 -0.01589 -0.09590 D25 -0.02282 0.00005 0.00000 -0.00359 -0.00358 -0.02640 D26 3.12326 0.00002 0.00000 -0.00295 -0.00295 3.12030 D27 3.13503 0.00005 0.00000 -0.00159 -0.00160 3.13344 D28 -0.00208 0.00002 0.00000 -0.00096 -0.00096 -0.00304 D29 0.00018 0.00000 0.00000 -0.00028 -0.00028 -0.00010 D30 -3.13708 -0.00003 0.00000 0.00032 0.00033 -3.13676 D31 3.13747 0.00003 0.00000 -0.00089 -0.00089 3.13657 D32 0.00020 0.00000 0.00000 -0.00029 -0.00029 -0.00009 D33 0.02286 -0.00005 0.00000 0.00354 0.00354 0.02640 D34 -3.13499 -0.00005 0.00000 0.00157 0.00157 -3.13342 D35 -3.12324 -0.00002 0.00000 0.00292 0.00292 -3.12032 D36 0.00210 -0.00001 0.00000 0.00095 0.00095 0.00305 D37 0.89123 -0.00043 0.00000 -0.01325 -0.01329 0.87793 D38 1.35879 -0.00045 0.00000 -0.01328 -0.01345 1.34534 D39 -1.01117 -0.00020 0.00000 -0.01133 -0.01137 -1.02254 D40 2.68002 -0.00045 0.00000 0.00297 0.00306 2.68307 D41 3.07470 -0.00007 0.00000 -0.01395 -0.01402 3.06069 D42 -2.74092 -0.00009 0.00000 -0.01398 -0.01417 -2.75509 D43 1.17231 0.00015 0.00000 -0.01202 -0.01209 1.16022 D44 -1.41969 -0.00009 0.00000 0.00227 0.00234 -1.41736 D45 -0.89123 0.00043 0.00000 0.01322 0.01322 -0.87801 D46 1.00558 0.00023 0.00000 0.01822 0.01816 1.02374 D47 -2.68074 0.00045 0.00000 -0.00229 -0.00243 -2.68317 D48 -1.35976 0.00046 0.00000 0.01423 0.01429 -1.34547 D49 -3.07483 0.00007 0.00000 0.01413 0.01424 -3.06059 D50 -1.17803 -0.00013 0.00000 0.01913 0.01918 -1.15885 D51 1.41884 0.00009 0.00000 -0.00138 -0.00141 1.41743 D52 2.73982 0.00010 0.00000 0.01514 0.01530 2.75513 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.084389 0.001800 NO RMS Displacement 0.017652 0.001200 NO Predicted change in Energy= 2.748083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654571 -0.724464 -0.654562 2 6 0 0.657126 0.734781 -0.642996 3 6 0 1.801978 1.411934 -0.047993 4 6 0 2.850867 0.716467 0.454164 5 6 0 2.848408 -0.731397 0.442458 6 6 0 1.797109 -1.415063 -0.070758 7 6 0 -0.489300 -1.401491 -1.005154 8 6 0 -0.484078 1.421454 -0.983153 9 1 0 1.786002 2.501666 -0.039380 10 1 0 3.717428 1.219468 0.882128 11 1 0 3.713272 -1.244199 0.862132 12 1 0 1.777407 -2.504731 -0.079753 13 1 0 -0.609813 -2.454563 -0.777585 14 1 0 -1.172616 1.110888 -1.763373 15 16 0 -1.812782 0.001579 0.356859 16 8 0 -1.427483 -0.008800 1.728012 17 8 0 -3.128390 0.008258 -0.193283 18 1 0 -0.601049 2.471107 -0.738697 19 1 0 -1.176547 -1.076184 -1.780514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459294 0.000000 3 C 2.499733 1.457137 0.000000 4 C 2.851188 2.452875 1.354992 0.000000 5 C 2.452839 2.851246 2.435041 1.447913 0.000000 6 C 1.457102 2.499770 2.827093 2.435030 1.354998 7 C 1.374671 2.451348 3.752528 4.215693 3.699311 8 C 2.451419 1.374617 2.469952 3.699290 4.215755 9 H 3.473687 2.181879 1.089884 2.136459 3.437087 10 H 3.939718 3.453458 2.138017 1.089537 2.180454 11 H 3.453423 3.939772 3.396530 2.180457 1.089533 12 H 2.181861 3.473718 3.916871 3.437078 2.136461 13 H 2.146403 3.434409 4.615066 4.852726 4.051802 14 H 2.817196 2.178223 3.446935 4.611014 4.942503 15 S 2.763683 2.763646 3.901217 4.719127 4.719245 16 O 3.244039 3.243484 3.949949 4.522498 4.523057 17 O 3.880780 3.880748 5.128347 6.055763 6.055854 18 H 3.434434 2.146390 2.715412 4.051840 4.852825 19 H 2.178180 2.817073 4.250173 4.942414 4.610938 6 7 8 9 10 6 C 0.000000 7 C 2.470009 0.000000 8 C 3.752613 2.823035 0.000000 9 H 3.916871 4.619995 2.685299 0.000000 10 H 3.396523 5.303567 4.601383 2.494718 0.000000 11 H 2.138026 4.601424 5.303633 4.307969 2.463752 12 H 1.089884 2.685417 4.620105 5.006568 4.307965 13 H 2.715408 1.084100 3.883500 5.554195 5.914234 14 H 4.250252 2.711801 1.085946 3.695921 5.560845 15 S 3.901416 2.361206 2.361594 4.399851 5.687037 16 O 3.951094 3.207799 3.207187 4.444389 5.356704 17 O 5.128489 3.100214 3.100548 5.512895 7.034825 18 H 4.615152 3.883363 1.084073 2.487568 4.779427 19 H 3.446845 1.085963 2.711733 4.960772 6.025834 11 12 13 14 15 11 H 0.000000 12 H 2.494726 0.000000 13 H 4.779405 2.487631 0.000000 14 H 6.025911 4.960838 3.741786 0.000000 15 S 5.687226 4.400191 2.960867 2.477047 0.000000 16 O 5.357548 4.446236 3.595603 3.675381 1.424298 17 O 7.034976 5.513152 3.570732 2.739713 1.426017 18 H 5.914349 5.554299 4.925832 1.796342 2.960930 19 H 5.560767 3.695833 1.796380 2.187143 2.476839 16 17 18 19 16 O 0.000000 17 O 2.566076 0.000000 18 H 3.594104 3.570792 0.000000 19 H 3.675872 2.739527 3.741638 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 -0.730031 -0.644840 2 6 0 0.656018 0.729263 -0.645568 3 6 0 1.801438 1.413515 -0.059854 4 6 0 2.853177 0.724240 0.444873 5 6 0 2.853390 -0.723673 0.445366 6 6 0 1.801788 -1.413578 -0.058800 7 6 0 -0.487525 -1.412096 -0.986157 8 6 0 -0.487517 1.410938 -0.987940 9 1 0 1.783450 2.503250 -0.060367 10 1 0 3.720117 1.232426 0.865888 11 1 0 3.720507 -1.231326 0.866649 12 1 0 1.784096 -2.503318 -0.058559 13 1 0 -0.605363 -2.463434 -0.749355 14 1 0 -1.177885 1.092540 -1.763371 15 16 0 -1.809406 -0.000044 0.368108 16 8 0 -1.419843 0.001841 1.738094 17 8 0 -3.126721 -0.000427 -0.177973 18 1 0 -0.605694 2.462397 -0.751969 19 1 0 -1.177778 -1.094602 -1.762085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099064 0.7015563 0.6547766 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 337.7903299861 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004663 -0.000015 -0.000603 Ang= 0.54 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) = 0.399157931281E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000857458 0.000666492 0.000378067 2 6 0.000908846 -0.000676608 0.000374273 3 6 -0.000308125 -0.000006769 -0.000270058 4 6 0.000166768 -0.000351891 0.000067571 5 6 0.000164916 0.000349913 0.000071389 6 6 -0.000301736 0.000009760 -0.000257237 7 6 -0.001262003 -0.000079817 0.000342345 8 6 -0.001326929 0.000060708 0.000378613 9 1 -0.000003321 -0.000005867 0.000005330 10 1 -0.000008913 -0.000004702 0.000005495 11 1 -0.000008244 0.000004512 0.000005291 12 1 -0.000003819 0.000006188 0.000005238 13 1 0.000027024 -0.000016625 -0.000019810 14 1 0.000120503 0.000042808 -0.000182678 15 16 0.000788415 0.000031145 -0.000612013 16 8 -0.000059118 -0.000014328 -0.000102892 17 8 0.000099414 -0.000006929 0.000016853 18 1 0.000040669 0.000034348 -0.000033082 19 1 0.000108196 -0.000042336 -0.000172694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326929 RMS 0.000377592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839501 RMS 0.000155746 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 --- -0.03397 0.00538 0.00606 0.00705 0.00826 Eigenvalues --- 0.00865 0.01061 0.01437 0.01585 0.01616 Eigenvalues --- 0.01745 0.01971 0.02042 0.02227 0.02306 Eigenvalues --- 0.02553 0.02864 0.03014 0.03204 0.03520 Eigenvalues --- 0.03615 0.04359 0.06538 0.07897 0.10252 Eigenvalues --- 0.10355 0.10917 0.11042 0.11052 0.11486 Eigenvalues --- 0.14758 0.14861 0.15946 0.22810 0.23444 Eigenvalues --- 0.25906 0.26182 0.26965 0.27094 0.27505 Eigenvalues --- 0.27977 0.30292 0.36413 0.38695 0.42392 Eigenvalues --- 0.49885 0.52488 0.57031 0.60980 0.64281 Eigenvalues --- 0.70707 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.52541 -0.52068 -0.29968 0.29875 -0.24719 D14 R19 R22 A29 R3 1 0.24622 -0.11520 -0.11380 0.10687 0.08708 RFO step: Lambda0=3.331391900D-05 Lambda=-9.43011697D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284682 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75767 -0.00040 0.00000 0.00122 0.00121 2.75888 R2 2.75352 -0.00022 0.00000 0.00045 0.00045 2.75397 R3 2.59775 0.00081 0.00000 -0.00086 -0.00087 2.59689 R4 2.75359 -0.00023 0.00000 0.00039 0.00039 2.75398 R5 2.59765 0.00084 0.00000 -0.00079 -0.00080 2.59685 R6 2.56056 0.00018 0.00000 -0.00019 -0.00019 2.56037 R7 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73616 -0.00030 0.00000 0.00017 0.00017 2.73633 R9 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.56057 0.00018 0.00000 -0.00020 -0.00020 2.56037 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R13 2.04865 0.00001 0.00000 -0.00020 -0.00020 2.04846 R14 4.46203 -0.00051 0.00000 0.01455 0.01455 4.47658 R15 2.05217 0.00003 0.00000 -0.00015 -0.00015 2.05203 R16 2.05214 0.00002 0.00000 -0.00013 -0.00013 2.05201 R17 4.46277 -0.00051 0.00000 0.01439 0.01439 4.47716 R18 2.04860 0.00002 0.00000 -0.00015 -0.00015 2.04845 R19 4.68094 -0.00003 0.00000 0.00518 0.00518 4.68612 R20 2.69153 -0.00011 0.00000 -0.00080 -0.00080 2.69073 R21 2.69478 -0.00010 0.00000 -0.00066 -0.00066 2.69412 R22 4.68055 -0.00003 0.00000 0.00548 0.00548 4.68602 A1 2.05940 0.00005 0.00000 -0.00034 -0.00034 2.05905 A2 2.08974 -0.00004 0.00000 0.00162 0.00161 2.09135 A3 2.11909 -0.00001 0.00000 -0.00065 -0.00065 2.11843 A4 2.05931 0.00006 0.00000 -0.00026 -0.00026 2.05905 A5 2.08990 -0.00005 0.00000 0.00147 0.00146 2.09136 A6 2.11903 -0.00001 0.00000 -0.00060 -0.00060 2.11843 A7 2.11882 0.00001 0.00000 0.00027 0.00026 2.11909 A8 2.04470 0.00000 0.00000 -0.00021 -0.00021 2.04449 A9 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A10 2.10474 -0.00006 0.00000 0.00003 0.00003 2.10477 A11 2.12267 0.00003 0.00000 0.00007 0.00007 2.12274 A12 2.05576 0.00003 0.00000 -0.00010 -0.00010 2.05566 A13 2.10472 -0.00006 0.00000 0.00005 0.00005 2.10477 A14 2.05577 0.00003 0.00000 -0.00011 -0.00011 2.05566 A15 2.12269 0.00003 0.00000 0.00006 0.00006 2.12274 A16 2.11881 0.00001 0.00000 0.00028 0.00028 2.11908 A17 2.04472 0.00000 0.00000 -0.00023 -0.00023 2.04449 A18 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A19 2.11457 -0.00001 0.00000 0.00073 0.00073 2.11530 A20 1.59744 -0.00012 0.00000 -0.00348 -0.00348 1.59396 A21 2.16658 -0.00012 0.00000 0.00034 0.00033 2.16691 A22 1.97558 0.00009 0.00000 0.00268 0.00268 1.97825 A23 1.95035 0.00007 0.00000 0.00063 0.00063 1.95098 A24 2.16676 -0.00013 0.00000 0.00020 0.00019 2.16695 A25 1.59714 -0.00012 0.00000 -0.00329 -0.00328 1.59386 A26 2.11467 -0.00002 0.00000 0.00064 0.00064 2.11531 A27 1.95035 0.00008 0.00000 0.00064 0.00063 1.95098 A28 1.97522 0.00010 0.00000 0.00323 0.00322 1.97844 A29 1.28137 0.00023 0.00000 -0.00278 -0.00278 1.27859 A30 1.18911 0.00011 0.00000 -0.00290 -0.00290 1.18621 A31 1.98160 0.00000 0.00000 0.00105 0.00106 1.98266 A32 1.87273 -0.00008 0.00000 -0.00408 -0.00409 1.86864 A33 1.98060 0.00001 0.00000 0.00239 0.00239 1.98298 A34 1.87271 -0.00008 0.00000 -0.00405 -0.00405 1.86866 A35 1.18904 0.00011 0.00000 -0.00286 -0.00286 1.18617 A36 2.43006 0.00004 0.00000 0.00163 0.00163 2.43169 A37 1.47677 -0.00005 0.00000 -0.00385 -0.00385 1.47292 A38 0.91454 0.00002 0.00000 -0.00250 -0.00249 0.91205 A39 2.24082 0.00001 0.00000 0.00395 0.00395 2.24477 A40 2.43117 0.00002 0.00000 0.00022 0.00022 2.43138 A41 1.47677 -0.00006 0.00000 -0.00386 -0.00387 1.47290 D1 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00005 D2 -2.95961 0.00001 0.00000 -0.00329 -0.00329 -2.96291 D3 2.95897 -0.00001 0.00000 0.00400 0.00401 2.96298 D4 -0.00037 0.00000 0.00000 0.00039 0.00039 0.00003 D5 -0.02555 0.00000 0.00000 0.00020 0.00020 -0.02534 D6 3.13352 -0.00001 0.00000 -0.00015 -0.00015 3.13336 D7 -2.98157 0.00001 0.00000 -0.00379 -0.00379 -2.98536 D8 0.17750 0.00000 0.00000 -0.00415 -0.00415 0.17335 D9 -2.85737 0.00001 0.00000 -0.00500 -0.00501 -2.86237 D10 -0.78994 0.00003 0.00000 -0.00391 -0.00391 -0.79385 D11 0.65249 0.00021 0.00000 -0.01101 -0.01102 0.64147 D12 0.09548 0.00000 0.00000 -0.00115 -0.00115 0.09434 D13 2.16291 0.00002 0.00000 -0.00005 -0.00005 2.16286 D14 -2.67784 0.00021 0.00000 -0.00716 -0.00716 -2.68500 D15 0.02592 0.00000 0.00000 -0.00065 -0.00065 0.02528 D16 -3.13316 0.00001 0.00000 -0.00027 -0.00027 -3.13343 D17 2.98206 -0.00001 0.00000 0.00326 0.00325 2.98532 D18 -0.17703 -0.00001 0.00000 0.00363 0.00363 -0.17340 D19 -0.65183 -0.00022 0.00000 0.01052 0.01053 -0.64130 D20 0.79022 -0.00003 0.00000 0.00346 0.00346 0.79368 D21 2.85704 0.00001 0.00000 0.00532 0.00532 2.86237 D22 2.67841 -0.00022 0.00000 0.00674 0.00674 2.68515 D23 -2.16272 -0.00003 0.00000 -0.00033 -0.00033 -2.16305 D24 -0.09590 0.00001 0.00000 0.00154 0.00154 -0.09437 D25 -0.02640 0.00000 0.00000 0.00044 0.00044 -0.02597 D26 3.12030 0.00001 0.00000 0.00042 0.00042 3.12072 D27 3.13344 -0.00001 0.00000 0.00004 0.00004 3.13348 D28 -0.00304 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D30 -3.13676 0.00001 0.00000 0.00008 0.00008 -3.13667 D31 3.13657 -0.00001 0.00000 0.00013 0.00013 3.13670 D32 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D33 0.02640 0.00000 0.00000 -0.00043 -0.00043 0.02597 D34 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D35 -3.12032 -0.00001 0.00000 -0.00040 -0.00040 -3.12072 D36 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87793 0.00010 0.00000 0.00213 0.00212 0.88005 D38 1.34534 0.00007 0.00000 0.00170 0.00170 1.34704 D39 -1.02254 0.00000 0.00000 0.00066 0.00066 -1.02187 D40 2.68307 0.00009 0.00000 -0.00196 -0.00195 2.68112 D41 3.06069 0.00005 0.00000 0.00197 0.00196 3.06265 D42 -2.75509 0.00002 0.00000 0.00154 0.00154 -2.75355 D43 1.16022 -0.00005 0.00000 0.00050 0.00050 1.16072 D44 -1.41736 0.00004 0.00000 -0.00212 -0.00212 -1.41947 D45 -0.87801 -0.00010 0.00000 -0.00204 -0.00204 -0.88004 D46 1.02374 -0.00002 0.00000 -0.00227 -0.00227 1.02147 D47 -2.68317 -0.00009 0.00000 0.00209 0.00208 -2.68108 D48 -1.34547 -0.00007 0.00000 -0.00159 -0.00159 -1.34706 D49 -3.06059 -0.00005 0.00000 -0.00206 -0.00206 -3.06265 D50 -1.15885 0.00003 0.00000 -0.00229 -0.00228 -1.16114 D51 1.41743 -0.00004 0.00000 0.00207 0.00207 1.41950 D52 2.75513 -0.00002 0.00000 -0.00161 -0.00161 2.75352 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.013419 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy= 1.195797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653542 -0.724680 -0.653876 2 6 0 0.656208 0.735208 -0.642364 3 6 0 1.801769 1.412064 -0.047882 4 6 0 2.850486 0.716581 0.454335 5 6 0 2.847822 -0.731375 0.442949 6 6 0 1.796572 -1.415011 -0.070127 7 6 0 -0.487759 -1.403306 -1.007937 8 6 0 -0.482583 1.423505 -0.985609 9 1 0 1.786043 2.501812 -0.039508 10 1 0 3.717188 1.219457 0.882154 11 1 0 3.712648 -1.244104 0.862793 12 1 0 1.776834 -2.504691 -0.078883 13 1 0 -0.606333 -2.457416 -0.784686 14 1 0 -1.174217 1.109459 -1.761590 15 16 0 -1.814331 0.001539 0.362583 16 8 0 -1.428807 -0.010410 1.733218 17 8 0 -3.127573 0.008257 -0.192289 18 1 0 -0.597302 2.474385 -0.745748 19 1 0 -1.178097 -1.074566 -1.778983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459936 0.000000 3 C 2.500266 1.457345 0.000000 4 C 2.851653 2.453152 1.354890 0.000000 5 C 2.453148 2.851656 2.435051 1.448003 0.000000 6 C 1.457339 2.500266 2.827168 2.435052 1.354892 7 C 1.374213 2.452661 3.753659 4.216164 3.699008 8 C 2.452656 1.374196 2.469358 3.698991 4.216145 9 H 3.474228 2.181938 1.089893 2.136345 3.437097 10 H 3.940175 3.453730 2.137965 1.089534 2.180468 11 H 3.453725 3.940178 3.396471 2.180469 1.089534 12 H 2.181935 3.474228 3.916958 3.437098 2.136346 13 H 2.146339 3.436148 4.616786 4.853764 4.051850 14 H 2.816345 2.177886 3.447442 4.611173 4.942212 15 S 2.766040 2.766180 3.903107 4.720193 4.720094 16 O 3.247241 3.247556 3.953779 4.525086 4.524835 17 O 3.879058 3.879178 5.127371 6.054505 6.054414 18 H 3.436141 2.146325 2.714974 4.051829 4.853738 19 H 2.177886 2.816356 4.249664 4.942206 4.611159 6 7 8 9 10 6 C 0.000000 7 C 2.469371 0.000000 8 C 3.753642 2.826904 0.000000 9 H 3.916957 4.621470 2.684124 0.000000 10 H 3.396472 5.304046 4.600896 2.494637 0.000000 11 H 2.137965 4.600913 5.304026 4.307881 2.463641 12 H 1.089894 2.684133 4.621454 5.006667 4.307882 13 H 2.714987 1.083996 3.888088 5.556320 5.915283 14 H 4.249658 2.711680 1.085877 3.696939 5.561234 15 S 3.902880 2.368904 2.369211 4.401788 5.687792 16 O 3.953230 3.215535 3.216126 4.448491 5.358931 17 O 5.127165 3.102646 3.102942 5.512239 7.033646 18 H 4.616763 3.888088 1.083994 2.485933 4.779093 19 H 3.447427 1.085886 2.711741 4.960079 6.025612 11 12 13 14 15 11 H 0.000000 12 H 2.494637 0.000000 13 H 4.779112 2.485936 0.000000 14 H 6.025620 4.960070 3.741581 0.000000 15 S 5.687647 4.401425 2.970175 2.479787 0.000000 16 O 5.358563 4.447615 3.606126 3.678669 1.423872 17 O 7.033507 5.511894 3.575909 2.736960 1.425669 18 H 5.915254 5.556296 4.931963 1.796605 2.970610 19 H 5.561215 3.696920 1.796612 2.184098 2.479738 16 17 18 19 16 O 0.000000 17 O 2.567826 0.000000 18 H 3.607059 3.576363 0.000000 19 H 3.678429 2.736888 3.741650 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 0.655951 -0.729691 -0.645516 2 6 0 0.656097 0.730245 -0.645061 3 6 0 1.801789 1.413560 -0.058269 4 6 0 2.852824 0.723711 0.446866 5 6 0 2.852658 -0.724291 0.446447 6 6 0 1.801470 -1.413608 -0.059101 7 6 0 -0.484945 -1.412948 -0.991891 8 6 0 -0.484647 1.413955 -0.990973 9 1 0 1.784182 2.503312 -0.058108 10 1 0 3.719591 1.231309 0.868937 11 1 0 3.719303 -1.232332 0.868236 12 1 0 1.783612 -2.503355 -0.059564 13 1 0 -0.601188 -2.465540 -0.760404 14 1 0 -1.177447 1.092848 -1.763015 15 16 0 -1.810931 -0.000056 0.370902 16 8 0 -1.422358 -0.000958 1.740728 17 8 0 -3.125406 0.000193 -0.181083 18 1 0 -0.600667 2.466422 -0.758820 19 1 0 -1.177558 -1.091249 -1.763866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044751 0.7010626 0.6546351 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 337.6998757226 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000486 0.000235 0.000041 Ang= -0.06 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) = 0.400146820095E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000122162 -0.000100112 -0.000053095 2 6 -0.000119162 0.000097772 -0.000049081 3 6 0.000044970 0.000004126 0.000038146 4 6 -0.000022454 0.000050539 -0.000008157 5 6 -0.000023073 -0.000050268 -0.000008863 6 6 0.000044992 -0.000004749 0.000037363 7 6 0.000198959 -0.000005381 -0.000069217 8 6 0.000195270 0.000007432 -0.000067664 9 1 0.000000476 0.000000812 -0.000000867 10 1 0.000001364 0.000000551 -0.000000787 11 1 0.000001412 -0.000000585 -0.000000754 12 1 0.000000491 -0.000000831 -0.000000986 13 1 -0.000006588 0.000004803 0.000006030 14 1 -0.000022163 -0.000008487 0.000030245 15 16 -0.000137739 -0.000003316 0.000094956 16 8 0.000012413 0.000003604 0.000014060 17 8 -0.000018323 0.000001715 0.000001262 18 1 -0.000007864 -0.000005147 0.000006844 19 1 -0.000020818 0.000007522 0.000030563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198959 RMS 0.000057148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110487 RMS 0.000023267 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 --- -0.04070 0.00539 0.00607 0.00706 0.00833 Eigenvalues --- 0.00864 0.01061 0.01438 0.01583 0.01616 Eigenvalues --- 0.01748 0.01971 0.02105 0.02227 0.02307 Eigenvalues --- 0.02553 0.02864 0.03019 0.03214 0.03521 Eigenvalues --- 0.03630 0.04385 0.06540 0.07900 0.10277 Eigenvalues --- 0.10355 0.10917 0.11042 0.11053 0.11487 Eigenvalues --- 0.14758 0.14861 0.15947 0.22811 0.23445 Eigenvalues --- 0.25906 0.26183 0.26965 0.27094 0.27505 Eigenvalues --- 0.27977 0.30291 0.36399 0.38695 0.42391 Eigenvalues --- 0.49885 0.52487 0.57032 0.60959 0.64281 Eigenvalues --- 0.70706 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D19 D14 1 -0.52643 -0.52566 0.29681 -0.29655 0.24559 D22 R22 R19 A29 R3 1 -0.24536 -0.11131 -0.11121 0.10940 0.09317 RFO step: Lambda0=7.618186311D-07 Lambda=-2.35995912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043230 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75888 0.00007 0.00000 -0.00017 -0.00017 2.75870 R2 2.75397 0.00004 0.00000 -0.00007 -0.00007 2.75391 R3 2.59689 -0.00011 0.00000 0.00014 0.00014 2.59703 R4 2.75398 0.00004 0.00000 -0.00007 -0.00007 2.75391 R5 2.59685 -0.00011 0.00000 0.00017 0.00017 2.59702 R6 2.56037 -0.00002 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73633 0.00004 0.00000 -0.00004 -0.00004 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56037 -0.00002 0.00000 0.00004 0.00004 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R14 4.47658 0.00009 0.00000 -0.00172 -0.00172 4.47486 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47716 0.00009 0.00000 -0.00226 -0.00226 4.47490 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 4.68612 0.00000 0.00000 -0.00084 -0.00084 4.68528 R20 2.69073 0.00002 0.00000 0.00012 0.00012 2.69084 R21 2.69412 0.00002 0.00000 0.00009 0.00009 2.69421 R22 4.68602 0.00000 0.00000 -0.00076 -0.00076 4.68527 A1 2.05905 -0.00001 0.00000 0.00004 0.00004 2.05910 A2 2.09135 0.00001 0.00000 -0.00020 -0.00020 2.09115 A3 2.11843 0.00000 0.00000 0.00008 0.00008 2.11851 A4 2.05905 -0.00001 0.00000 0.00005 0.00005 2.05909 A5 2.09136 0.00000 0.00000 -0.00021 -0.00021 2.09115 A6 2.11843 0.00000 0.00000 0.00008 0.00008 2.11851 A7 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11530 0.00000 0.00000 -0.00009 -0.00009 2.11521 A20 1.59396 0.00002 0.00000 0.00044 0.00044 1.59440 A21 2.16691 0.00002 0.00000 -0.00002 -0.00002 2.16689 A22 1.97825 -0.00002 0.00000 -0.00035 -0.00035 1.97790 A23 1.95098 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A24 2.16695 0.00002 0.00000 -0.00005 -0.00005 2.16690 A25 1.59386 0.00002 0.00000 0.00052 0.00052 1.59439 A26 2.11531 0.00000 0.00000 -0.00010 -0.00010 2.11521 A27 1.95098 -0.00001 0.00000 -0.00007 -0.00007 1.95092 A28 1.97844 -0.00002 0.00000 -0.00054 -0.00054 1.97790 A29 1.27859 -0.00004 0.00000 0.00039 0.00039 1.27899 A30 1.18621 -0.00001 0.00000 0.00040 0.00040 1.18661 A31 1.98266 0.00000 0.00000 -0.00023 -0.00023 1.98242 A32 1.86864 0.00002 0.00000 0.00076 0.00076 1.86940 A33 1.98298 0.00000 0.00000 -0.00058 -0.00058 1.98240 A34 1.86866 0.00001 0.00000 0.00074 0.00074 1.86940 A35 1.18617 -0.00001 0.00000 0.00043 0.00043 1.18660 A36 2.43169 -0.00001 0.00000 -0.00045 -0.00045 2.43124 A37 1.47292 0.00001 0.00000 0.00073 0.00073 1.47365 A38 0.91205 0.00000 0.00000 0.00036 0.00036 0.91242 A39 2.24477 0.00000 0.00000 -0.00056 -0.00056 2.24420 A40 2.43138 -0.00001 0.00000 -0.00012 -0.00012 2.43126 A41 1.47290 0.00001 0.00000 0.00075 0.00075 1.47365 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96291 0.00000 0.00000 0.00044 0.00044 -2.96246 D3 2.96298 0.00000 0.00000 -0.00052 -0.00052 2.96245 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13336 0.00000 0.00000 0.00004 0.00004 3.13340 D7 -2.98536 0.00000 0.00000 0.00051 0.00051 -2.98484 D8 0.17335 0.00000 0.00000 0.00055 0.00055 0.17390 D9 -2.86237 0.00000 0.00000 0.00077 0.00077 -2.86160 D10 -0.79385 0.00000 0.00000 0.00061 0.00061 -0.79324 D11 0.64147 -0.00004 0.00000 0.00140 0.00140 0.64287 D12 0.09434 0.00000 0.00000 0.00027 0.00027 0.09461 D13 2.16286 0.00000 0.00000 0.00011 0.00011 2.16298 D14 -2.68500 -0.00004 0.00000 0.00091 0.00091 -2.68410 D15 0.02528 0.00000 0.00000 0.00007 0.00007 0.02535 D16 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13340 D17 2.98532 0.00000 0.00000 -0.00046 -0.00046 2.98485 D18 -0.17340 0.00000 0.00000 -0.00050 -0.00050 -0.17390 D19 -0.64130 0.00004 0.00000 -0.00155 -0.00155 -0.64285 D20 0.79368 0.00000 0.00000 -0.00045 -0.00045 0.79324 D21 2.86237 0.00000 0.00000 -0.00077 -0.00077 2.86160 D22 2.68515 0.00004 0.00000 -0.00103 -0.00103 2.68412 D23 -2.16305 0.00000 0.00000 0.00007 0.00007 -2.16298 D24 -0.09437 0.00000 0.00000 -0.00026 -0.00026 -0.09462 D25 -0.02597 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D31 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12072 0.00000 0.00000 0.00004 0.00004 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88005 -0.00002 0.00000 -0.00031 -0.00031 0.87974 D38 1.34704 -0.00001 0.00000 -0.00024 -0.00024 1.34681 D39 -1.02187 0.00000 0.00000 0.00015 0.00015 -1.02173 D40 2.68112 -0.00001 0.00000 0.00039 0.00040 2.68151 D41 3.06265 -0.00001 0.00000 -0.00030 -0.00030 3.06234 D42 -2.75355 0.00000 0.00000 -0.00023 -0.00023 -2.75378 D43 1.16072 0.00001 0.00000 0.00016 0.00016 1.16088 D44 -1.41947 -0.00001 0.00000 0.00041 0.00041 -1.41907 D45 -0.88004 0.00002 0.00000 0.00030 0.00030 -0.87974 D46 1.02147 0.00000 0.00000 0.00028 0.00028 1.02175 D47 -2.68108 0.00001 0.00000 -0.00043 -0.00043 -2.68152 D48 -1.34706 0.00001 0.00000 0.00025 0.00025 -1.34681 D49 -3.06265 0.00001 0.00000 0.00031 0.00031 -3.06234 D50 -1.16114 -0.00001 0.00000 0.00029 0.00029 -1.16085 D51 1.41950 0.00000 0.00000 -0.00043 -0.00043 1.41907 D52 2.75352 0.00000 0.00000 0.00026 0.00026 2.75378 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy= 2.629183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653712 -0.724685 -0.653984 2 6 0 0.656333 0.735110 -0.642425 3 6 0 1.801769 1.412025 -0.047861 4 6 0 2.850522 0.716552 0.454355 5 6 0 2.847922 -0.731383 0.442886 6 6 0 1.796691 -1.415042 -0.070253 7 6 0 -0.487919 -1.403132 -1.007618 8 6 0 -0.482836 1.423173 -0.985243 9 1 0 1.785985 2.501769 -0.039431 10 1 0 3.717183 1.219459 0.882217 11 1 0 3.712760 -1.244114 0.862703 12 1 0 1.776993 -2.504720 -0.079084 13 1 0 -0.606764 -2.457086 -0.783738 14 1 0 -1.173969 1.109620 -1.761887 15 16 0 -1.814179 0.001638 0.361706 16 8 0 -1.428450 -0.009889 1.732350 17 8 0 -3.127853 0.008385 -0.192261 18 1 0 -0.597904 2.473867 -0.744690 19 1 0 -1.177887 -1.074839 -1.779192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500189 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500190 2.827160 2.435050 1.354912 7 C 1.374288 2.452501 3.753520 4.216113 3.699059 8 C 2.452502 1.374286 2.469459 3.699058 4.216113 9 H 3.474151 2.181925 1.089891 2.136366 3.437094 10 H 3.940110 3.453684 2.137976 1.089534 2.180462 11 H 3.453682 3.940112 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 H 2.146357 3.435914 4.616553 4.853625 4.051853 14 H 2.816477 2.177948 3.447368 4.611155 4.942259 15 S 2.765802 2.765808 3.902821 4.720076 4.720074 16 O 3.246679 3.246675 3.952885 4.524443 4.524448 17 O 3.879537 3.879541 5.127594 6.054797 6.054795 18 H 3.435914 2.146356 2.715052 4.051852 4.853626 19 H 2.177947 2.816473 4.249747 4.942256 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753520 2.826398 0.000000 9 H 3.916947 4.621286 2.684303 0.000000 10 H 3.396482 5.303994 4.600986 2.494650 0.000000 11 H 2.137976 4.600988 5.303994 4.307894 2.463655 12 H 1.089891 2.684306 4.621287 5.006654 4.307894 13 H 2.715053 1.084005 3.887464 5.556032 5.915143 14 H 4.249749 2.711736 1.085890 3.696791 5.561180 15 S 3.902814 2.367994 2.368017 4.401449 5.687705 16 O 3.952893 3.214522 3.214524 4.447497 5.358317 17 O 5.127588 3.102650 3.102669 5.512361 7.033898 18 H 4.616553 3.887461 1.084004 2.486181 4.779157 19 H 3.447365 1.085891 2.711737 4.960185 6.025664 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779158 2.486183 0.000000 14 H 6.025666 4.960187 3.741643 0.000000 15 S 5.687702 4.401437 2.969044 2.479343 0.000000 16 O 5.358324 4.447510 3.604808 3.678010 1.423933 17 O 7.033895 5.512352 3.575512 2.737537 1.425715 18 H 5.915143 5.556032 4.931116 1.796583 2.969066 19 H 5.561177 3.696788 1.796585 2.184532 2.479338 16 17 18 19 16 O 0.000000 17 O 2.567573 0.000000 18 H 3.604799 3.575531 0.000000 19 H 3.678019 2.737533 3.741643 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 0.656044 -0.729921 -0.645265 2 6 0 0.656047 0.729922 -0.645267 3 6 0 1.801644 1.413578 -0.058785 4 6 0 2.852831 0.723987 0.446445 5 6 0 2.852829 -0.723996 0.446444 6 6 0 1.801639 -1.413582 -0.058785 7 6 0 -0.485181 -1.413195 -0.990822 8 6 0 -0.485169 1.413203 -0.990832 9 1 0 1.783905 2.503325 -0.058943 10 1 0 3.719581 1.231821 0.868267 11 1 0 3.719577 -1.231834 0.868265 12 1 0 1.783896 -2.503329 -0.058945 13 1 0 -0.601590 -2.465555 -0.758327 14 1 0 -1.177552 1.092270 -1.763337 15 16 0 -1.810771 -0.000005 0.370465 16 8 0 -1.421807 0.000015 1.740243 17 8 0 -3.125750 -0.000003 -0.180437 18 1 0 -0.601577 2.465562 -0.758332 19 1 0 -1.177551 -1.092261 -1.763340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052943 0.7011240 0.6546397 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 337.7121269536 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 -0.000040 -0.000023 Ang= 0.02 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) = 0.400173765109E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000004024 -0.000002962 -0.000001749 2 6 -0.000002281 0.000002541 -0.000001290 3 6 0.000001127 0.000000183 0.000000930 4 6 -0.000000531 0.000001365 -0.000000171 5 6 -0.000000647 -0.000001375 -0.000000221 6 6 0.000001261 -0.000000247 0.000001194 7 6 0.000005655 -0.000000089 -0.000002328 8 6 0.000003476 -0.000000065 -0.000001497 9 1 0.000000038 0.000000035 -0.000000052 10 1 0.000000033 0.000000020 -0.000000017 11 1 0.000000053 -0.000000025 -0.000000030 12 1 0.000000036 -0.000000024 -0.000000081 13 1 -0.000000367 0.000000416 0.000000561 14 1 -0.000000164 -0.000000009 0.000000455 15 16 -0.000002607 0.000000834 0.000002518 16 8 -0.000000021 -0.000000360 0.000000762 17 8 -0.000000556 -0.000000174 -0.000000135 18 1 -0.000000081 0.000000036 0.000000265 19 1 -0.000000400 -0.000000100 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003432 RMS 0.000000605 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 --- -0.03947 0.00538 0.00607 0.00703 0.00834 Eigenvalues --- 0.00859 0.01061 0.01437 0.01511 0.01615 Eigenvalues --- 0.01750 0.01971 0.02126 0.02227 0.02308 Eigenvalues --- 0.02553 0.02864 0.03021 0.03221 0.03521 Eigenvalues --- 0.03625 0.04369 0.06538 0.07900 0.10290 Eigenvalues --- 0.10354 0.10917 0.11042 0.11053 0.11487 Eigenvalues --- 0.14758 0.14861 0.15947 0.22811 0.23447 Eigenvalues --- 0.25907 0.26183 0.26967 0.27094 0.27505 Eigenvalues --- 0.27977 0.30294 0.36431 0.38695 0.42392 Eigenvalues --- 0.49885 0.52487 0.57032 0.60981 0.64281 Eigenvalues --- 0.70707 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D19 D14 1 -0.52859 -0.52544 0.29605 -0.29439 0.24249 D22 R22 R19 A29 R3 1 -0.24124 -0.11684 -0.11531 0.10903 0.09164 RFO step: Lambda0=4.280907746D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001283 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 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47486 0.00000 0.00000 -0.00003 -0.00003 4.47483 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47490 0.00000 0.00000 -0.00006 -0.00006 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 4.68527 0.00000 0.00000 0.00000 0.00000 4.68527 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 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 2.09115 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 2.04453 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 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A25 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98241 A32 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A33 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A34 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A36 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A37 1.47365 0.00000 0.00000 0.00000 0.00000 1.47366 A38 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A39 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 A40 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A41 1.47365 0.00000 0.00000 0.00000 0.00000 1.47366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D10 -0.79324 0.00000 0.00000 0.00001 0.00001 -0.79322 D11 0.64287 0.00000 0.00000 0.00003 0.00003 0.64290 D12 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D13 2.16298 0.00000 0.00000 0.00000 0.00000 2.16297 D14 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D15 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 -0.64285 0.00000 0.00000 -0.00005 -0.00005 -0.64290 D20 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D21 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86157 D22 2.68412 0.00000 0.00000 -0.00003 -0.00003 2.68408 D23 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 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 -3.13670 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 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 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 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D47 -2.68152 0.00000 0.00000 0.00001 0.00001 -2.68151 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 -1.16085 0.00000 0.00000 0.00000 0.00000 -1.16085 D51 1.41907 0.00000 0.00000 0.00001 0.00001 1.41907 D52 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy= 9.955127D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8139 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8142 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -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) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3522 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1537 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3255 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1541 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3516 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7793 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3255 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2805 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9877 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5845 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1086 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5833 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1085 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9874 -DE/DX = 0.0 ! ! A36 A(14,15,16) 139.2996 -DE/DX = 0.0 ! ! A37 A(14,15,17) 84.4341 -DE/DX = 0.0 ! ! A38 A(14,15,19) 52.2776 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! A40 A(16,15,19) 139.301 -DE/DX = 0.0 ! ! A41 A(17,15,19) 84.4341 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7361 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.019 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9578 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4492 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 36.8339 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4208 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9294 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -153.7875 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4522 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0194 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9635 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8325 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4491 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9573 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7886 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9297 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4215 -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) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -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(1,7,15,8) 50.4054 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5406 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6395 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.4594 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,7,15,16) 66.5134 -DE/DX = 0.0 ! ! D44 D(13,7,15,17) -81.3065 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 58.5421 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -153.6397 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -77.1664 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4593 -DE/DX = 0.0 ! ! D50 D(18,8,15,16) -66.5118 -DE/DX = 0.0 ! ! D51 D(18,8,15,17) 81.3065 -DE/DX = 0.0 ! ! D52 D(18,8,15,19) 157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653712 -0.724685 -0.653984 2 6 0 0.656333 0.735110 -0.642425 3 6 0 1.801769 1.412025 -0.047861 4 6 0 2.850522 0.716552 0.454355 5 6 0 2.847922 -0.731383 0.442886 6 6 0 1.796691 -1.415042 -0.070253 7 6 0 -0.487919 -1.403132 -1.007618 8 6 0 -0.482836 1.423173 -0.985243 9 1 0 1.785985 2.501769 -0.039431 10 1 0 3.717183 1.219459 0.882217 11 1 0 3.712760 -1.244114 0.862703 12 1 0 1.776993 -2.504720 -0.079084 13 1 0 -0.606764 -2.457086 -0.783738 14 1 0 -1.173969 1.109620 -1.761887 15 16 0 -1.814179 0.001638 0.361706 16 8 0 -1.428450 -0.009889 1.732350 17 8 0 -3.127853 0.008385 -0.192261 18 1 0 -0.597904 2.473867 -0.744690 19 1 0 -1.177887 -1.074839 -1.779192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500189 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500190 2.827160 2.435050 1.354912 7 C 1.374288 2.452501 3.753520 4.216113 3.699059 8 C 2.452502 1.374286 2.469459 3.699058 4.216113 9 H 3.474151 2.181925 1.089891 2.136366 3.437094 10 H 3.940110 3.453684 2.137976 1.089534 2.180462 11 H 3.453682 3.940112 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 H 2.146357 3.435914 4.616553 4.853625 4.051853 14 H 2.816477 2.177948 3.447368 4.611155 4.942259 15 S 2.765802 2.765808 3.902821 4.720076 4.720074 16 O 3.246679 3.246675 3.952885 4.524443 4.524448 17 O 3.879537 3.879541 5.127594 6.054797 6.054795 18 H 3.435914 2.146356 2.715052 4.051852 4.853626 19 H 2.177947 2.816473 4.249747 4.942256 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753520 2.826398 0.000000 9 H 3.916947 4.621286 2.684303 0.000000 10 H 3.396482 5.303994 4.600986 2.494650 0.000000 11 H 2.137976 4.600988 5.303994 4.307894 2.463655 12 H 1.089891 2.684306 4.621287 5.006654 4.307894 13 H 2.715053 1.084005 3.887464 5.556032 5.915143 14 H 4.249749 2.711736 1.085890 3.696791 5.561180 15 S 3.902814 2.367994 2.368017 4.401449 5.687705 16 O 3.952893 3.214522 3.214524 4.447497 5.358317 17 O 5.127588 3.102650 3.102669 5.512361 7.033898 18 H 4.616553 3.887461 1.084004 2.486181 4.779157 19 H 3.447365 1.085891 2.711737 4.960185 6.025664 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779158 2.486183 0.000000 14 H 6.025666 4.960187 3.741643 0.000000 15 S 5.687702 4.401437 2.969044 2.479343 0.000000 16 O 5.358324 4.447510 3.604808 3.678010 1.423933 17 O 7.033895 5.512352 3.575512 2.737537 1.425715 18 H 5.915143 5.556032 4.931116 1.796583 2.969066 19 H 5.561177 3.696788 1.796585 2.184532 2.479338 16 17 18 19 16 O 0.000000 17 O 2.567573 0.000000 18 H 3.604799 3.575531 0.000000 19 H 3.678019 2.737533 3.741643 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 0.656044 -0.729921 -0.645265 2 6 0 0.656047 0.729922 -0.645267 3 6 0 1.801644 1.413578 -0.058785 4 6 0 2.852831 0.723987 0.446445 5 6 0 2.852829 -0.723996 0.446444 6 6 0 1.801639 -1.413582 -0.058785 7 6 0 -0.485181 -1.413195 -0.990822 8 6 0 -0.485169 1.413203 -0.990832 9 1 0 1.783905 2.503325 -0.058943 10 1 0 3.719581 1.231821 0.868267 11 1 0 3.719577 -1.231834 0.868265 12 1 0 1.783896 -2.503329 -0.058945 13 1 0 -0.601590 -2.465555 -0.758327 14 1 0 -1.177552 1.092270 -1.763337 15 16 0 -1.810771 -0.000005 0.370465 16 8 0 -1.421807 0.000015 1.740243 17 8 0 -3.125750 -0.000003 -0.180437 18 1 0 -0.601577 2.465562 -0.758332 19 1 0 -1.177551 -1.092261 -1.763340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052943 0.7011240 0.6546397 ********************************************************************** 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 -0.55496 -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 -- -0.41522 -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 0.13407 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948798 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 4.172170 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 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412632 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412635 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659596 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051202 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412635 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.175703 15 S 1.340404 16 O -0.643909 17 O -0.672876 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051202 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071048 15 S 1.340404 16 O -0.643909 17 O -0.672876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0001 Z= -1.9530 Tot= 3.7679 N-N= 3.377121269536D+02 E-N=-6.035231534452D+02 KE=-3.434126067123D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|DR1615|29-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6537117494,-0.7246849569,-0. 6539842505|C,0.6563332948,0.7351103971,-0.6424247056|C,1.8017685478,1. 4120246398,-0.0478614435|C,2.8505217109,0.7165523311,0.4543546142|C,2. 847921713,-0.7313834562,0.4428860239|C,1.7966909266,-1.4150420618,-0.0 702526012|C,-0.4879189998,-1.4031321401,-1.0076178514|C,-0.4828360532, 1.4231729384,-0.9852427848|H,1.7859853403,2.5017691292,-0.0394310965|H ,3.7171833225,1.2194594646,0.8822172343|H,3.7127597074,-1.2441142052,0 .8627032975|H,1.7769934346,-2.5047196663,-0.0790839464|H,-0.6067639258 ,-2.4570864712,-0.7837376707|H,-1.1739689041,1.1096202251,-1.761887018 9|S,-1.8141791696,0.0016384821,0.3617062319|O,-1.4284498269,-0.0098885 309,1.7323502167|O,-3.1278525654,0.0083851513,-0.1922608574|H,-0.59790 39021,2.4738670756,-0.7446898532|H,-1.1778874005,-1.0748393456,-1.7791 915382||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.943e-00 9|RMSF=1.449e-006|Dipole=1.2695359,0.0037547,-0.7653506|PG=C01 [X(C8H8 O2S1)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 10:10:47 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6537117494,-0.7246849569,-0.6539842505 C,0,0.6563332948,0.7351103971,-0.6424247056 C,0,1.8017685478,1.4120246398,-0.0478614435 C,0,2.8505217109,0.7165523311,0.4543546142 C,0,2.847921713,-0.7313834562,0.4428860239 C,0,1.7966909266,-1.4150420618,-0.0702526012 C,0,-0.4879189998,-1.4031321401,-1.0076178514 C,0,-0.4828360532,1.4231729384,-0.9852427848 H,0,1.7859853403,2.5017691292,-0.0394310965 H,0,3.7171833225,1.2194594646,0.8822172343 H,0,3.7127597074,-1.2441142052,0.8627032975 H,0,1.7769934346,-2.5047196663,-0.0790839464 H,0,-0.6067639258,-2.4570864712,-0.7837376707 H,0,-1.1739689041,1.1096202251,-1.7618870189 S,0,-1.8141791696,0.0016384821,0.3617062319 O,0,-1.4284498269,-0.0098885309,1.7323502167 O,0,-3.1278525654,0.0083851513,-0.1922608574 H,0,-0.5979039021,2.4738670756,-0.7446898532 H,0,-1.1778874005,-1.0748393456,-1.7791915382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8139 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8142 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3818 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 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) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1926 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3522 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1537 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3255 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7793 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1541 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3516 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1927 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7793 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3255 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2805 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9877 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5845 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1086 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5833 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1085 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.9874 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 139.2996 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 84.4341 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 52.2776 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 128.5834 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 139.301 calculate D2E/DX2 analytically ! ! A41 A(17,15,19) 84.4341 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7367 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7361 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.452 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.019 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9639 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.9578 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4492 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 36.8339 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4208 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9294 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -153.7875 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4522 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0194 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9635 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8325 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4491 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9573 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7886 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9297 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4215 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) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7194 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7193 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(1,7,15,8) 50.4054 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1663 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5406 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6395 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 175.4594 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,16) 66.5134 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,17) -81.3065 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 58.5421 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -153.6397 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) -77.1664 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4593 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,16) -66.5118 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,17) 81.3065 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,19) 157.7797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653712 -0.724685 -0.653984 2 6 0 0.656333 0.735110 -0.642425 3 6 0 1.801769 1.412025 -0.047861 4 6 0 2.850522 0.716552 0.454355 5 6 0 2.847922 -0.731383 0.442886 6 6 0 1.796691 -1.415042 -0.070253 7 6 0 -0.487919 -1.403132 -1.007618 8 6 0 -0.482836 1.423173 -0.985243 9 1 0 1.785985 2.501769 -0.039431 10 1 0 3.717183 1.219459 0.882217 11 1 0 3.712760 -1.244114 0.862703 12 1 0 1.776993 -2.504720 -0.079084 13 1 0 -0.606764 -2.457086 -0.783738 14 1 0 -1.173969 1.109620 -1.761887 15 16 0 -1.814179 0.001638 0.361706 16 8 0 -1.428450 -0.009889 1.732350 17 8 0 -3.127853 0.008385 -0.192261 18 1 0 -0.597904 2.473867 -0.744690 19 1 0 -1.177887 -1.074839 -1.779192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500189 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453106 2.851590 2.435050 1.447984 0.000000 6 C 1.457305 2.500190 2.827160 2.435050 1.354912 7 C 1.374288 2.452501 3.753520 4.216113 3.699059 8 C 2.452502 1.374286 2.469459 3.699058 4.216113 9 H 3.474151 2.181925 1.089891 2.136366 3.437094 10 H 3.940110 3.453684 2.137976 1.089534 2.180462 11 H 3.453682 3.940112 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 H 2.146357 3.435914 4.616553 4.853625 4.051853 14 H 2.816477 2.177948 3.447368 4.611155 4.942259 15 S 2.765802 2.765808 3.902821 4.720076 4.720074 16 O 3.246679 3.246675 3.952885 4.524443 4.524448 17 O 3.879537 3.879541 5.127594 6.054797 6.054795 18 H 3.435914 2.146356 2.715052 4.051852 4.853626 19 H 2.177947 2.816473 4.249747 4.942256 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753520 2.826398 0.000000 9 H 3.916947 4.621286 2.684303 0.000000 10 H 3.396482 5.303994 4.600986 2.494650 0.000000 11 H 2.137976 4.600988 5.303994 4.307894 2.463655 12 H 1.089891 2.684306 4.621287 5.006654 4.307894 13 H 2.715053 1.084005 3.887464 5.556032 5.915143 14 H 4.249749 2.711736 1.085890 3.696791 5.561180 15 S 3.902814 2.367994 2.368017 4.401449 5.687705 16 O 3.952893 3.214522 3.214524 4.447497 5.358317 17 O 5.127588 3.102650 3.102669 5.512361 7.033898 18 H 4.616553 3.887461 1.084004 2.486181 4.779157 19 H 3.447365 1.085891 2.711737 4.960185 6.025664 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779158 2.486183 0.000000 14 H 6.025666 4.960187 3.741643 0.000000 15 S 5.687702 4.401437 2.969044 2.479343 0.000000 16 O 5.358324 4.447510 3.604808 3.678010 1.423933 17 O 7.033895 5.512352 3.575512 2.737537 1.425715 18 H 5.915143 5.556032 4.931116 1.796583 2.969066 19 H 5.561177 3.696788 1.796585 2.184532 2.479338 16 17 18 19 16 O 0.000000 17 O 2.567573 0.000000 18 H 3.604799 3.575531 0.000000 19 H 3.678019 2.737533 3.741643 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 0.656044 -0.729921 -0.645265 2 6 0 0.656047 0.729922 -0.645267 3 6 0 1.801644 1.413578 -0.058785 4 6 0 2.852831 0.723987 0.446445 5 6 0 2.852829 -0.723996 0.446444 6 6 0 1.801639 -1.413582 -0.058785 7 6 0 -0.485181 -1.413195 -0.990822 8 6 0 -0.485169 1.413203 -0.990832 9 1 0 1.783905 2.503325 -0.058943 10 1 0 3.719581 1.231821 0.868267 11 1 0 3.719577 -1.231834 0.868265 12 1 0 1.783896 -2.503329 -0.058945 13 1 0 -0.601590 -2.465555 -0.758327 14 1 0 -1.177552 1.092270 -1.763337 15 16 0 -1.810771 -0.000005 0.370465 16 8 0 -1.421807 0.000015 1.740243 17 8 0 -3.125750 -0.000003 -0.180437 18 1 0 -0.601577 2.465562 -0.758332 19 1 0 -1.177551 -1.092261 -1.763340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052943 0.7011240 0.6546397 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 337.7121269536 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS.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) = 0.400173765559E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-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=3.95D-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=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -0.55496 -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 -- -0.41522 -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 0.13407 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948798 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 4.172170 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 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412632 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412636 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659596 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051202 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412636 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.175703 15 S 1.340404 16 O -0.643909 17 O -0.672876 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051202 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071044 8 C -0.071048 15 S 1.340404 16 O -0.643909 17 O -0.672876 APT charges: 1 1 C -0.082009 2 C -0.081986 3 C -0.166461 4 C -0.161551 5 C -0.161558 6 C -0.166456 7 C -0.264647 8 C -0.264661 9 H 0.179004 10 H 0.190463 11 H 0.190464 12 H 0.179004 13 H 0.220280 14 H 0.123259 15 S 1.671554 16 O -0.792379 17 O -0.955852 18 H 0.220280 19 H 0.123259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082009 2 C -0.081986 3 C 0.012543 4 C 0.028912 5 C 0.028906 6 C 0.012547 7 C 0.078892 8 C 0.078878 15 S 1.671554 16 O -0.792379 17 O -0.955852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0001 Z= -1.9530 Tot= 3.7679 N-N= 3.377121269536D+02 E-N=-6.035231534467D+02 KE=-3.434126067097D+01 Exact polarizability: 160.784 0.001 107.372 19.755 0.000 61.762 Approx polarizability: 131.069 0.000 83.335 27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6638 -1.5050 -1.4916 -0.2649 -0.0181 0.8144 Low frequencies --- 1.4738 73.6338 77.7461 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121900 77.6616445 29.4633326 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 -- -486.6638 73.6338 77.7461 Red. masses -- 5.9710 7.6309 6.2040 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2112 3.4690 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9687 149.9309 165.3705 Red. masses -- 6.5296 10.1525 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4858 4.9916 16.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.6272 241.4412 287.6701 Red. masses -- 5.2895 13.2192 3.8463 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2492 83.8304 24.9320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.2149 410.2174 442.5092 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4898 0.5064 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2718 486.3387 558.3648 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1044 0.3610 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 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2476 729.4303 741.3193 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3455 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 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 19 20 21 A A A Frequencies -- 813.0154 820.6281 859.5272 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9811 2.3847 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 19 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3095 944.5315 955.8837 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6569 7.1868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 19 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6657 976.2029 985.6467 Red. masses -- 1.6689 2.9042 1.6946 Frc consts -- 0.8999 1.6306 0.9700 IR Inten -- 21.3389 194.9092 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 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1371 1049.1260 1103.5146 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3632 2.1925 3.3098 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 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0155 1193.3606 1223.1942 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6456 IR Inten -- 11.2417 1.5611 220.8423 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 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8141 1304.7045 1314.1197 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4121 56.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 19 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7712 1381.9438 1449.3264 Red. masses -- 2.0054 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1101 1.9060 28.9073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.4016 1640.6131 1652.0058 Red. masses -- 7.0147 9.5787 9.8628 Frc consts -- 9.7051 15.1903 15.8590 IR Inten -- 73.3606 3.5659 2.3318 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 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2802 2698.7273 2702.1282 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2375 90.0438 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 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 19 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0355 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4791 53.1479 58.9269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0135 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1108 249.3925 21.1320 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 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.988212574.068362756.84642 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): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.95 215.72 237.93 (Kelvin) 327.50 347.38 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.49 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.25 2204.78 2360.47 2376.86 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 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 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 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 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188560D-43 -43.724550 -100.679497 Total V=0 0.613525D+17 16.787832 38.655413 Vib (Bot) 0.243475D-57 -57.613545 -132.660090 Vib (Bot) 1 0.279951D+01 0.447082 1.029445 Vib (Bot) 2 0.264984D+01 0.423219 0.974498 Vib (Bot) 3 0.209564D+01 0.321318 0.739861 Vib (Bot) 4 0.135244D+01 0.131119 0.301912 Vib (Bot) 5 0.122045D+01 0.086520 0.199220 Vib (Bot) 6 0.866162D+00 -0.062401 -0.143684 Vib (Bot) 7 0.811592D+00 -0.090662 -0.208758 Vib (Bot) 8 0.665608D+00 -0.176782 -0.407055 Vib (Bot) 9 0.498417D+00 -0.302407 -0.696317 Vib (Bot) 10 0.431219D+00 -0.365302 -0.841140 Vib (Bot) 11 0.389880D+00 -0.409069 -0.941917 Vib (Bot) 12 0.381926D+00 -0.418021 -0.962528 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277275 Vib (V=0) 0.792204D+03 2.898837 6.674819 Vib (V=0) 1 0.334381D+01 0.524242 1.207111 Vib (V=0) 2 0.319660D+01 0.504688 1.162086 Vib (V=0) 3 0.265447D+01 0.423977 0.976244 Vib (V=0) 4 0.194191D+01 0.288229 0.663672 Vib (V=0) 5 0.181890D+01 0.259809 0.598232 Vib (V=0) 6 0.150012D+01 0.176125 0.405544 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120599D+01 0.081343 0.187300 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 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 0.904651D+06 5.956481 13.715305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004025 -0.000002961 -0.000001748 2 6 -0.000002282 0.000002540 -0.000001289 3 6 0.000001128 0.000000183 0.000000930 4 6 -0.000000531 0.000001366 -0.000000171 5 6 -0.000000647 -0.000001376 -0.000000221 6 6 0.000001262 -0.000000247 0.000001194 7 6 0.000005656 -0.000000089 -0.000002329 8 6 0.000003476 -0.000000065 -0.000001497 9 1 0.000000038 0.000000035 -0.000000052 10 1 0.000000033 0.000000020 -0.000000017 11 1 0.000000053 -0.000000025 -0.000000030 12 1 0.000000036 -0.000000024 -0.000000081 13 1 -0.000000367 0.000000416 0.000000561 14 1 -0.000000164 -0.000000009 0.000000455 15 16 -0.000002608 0.000000833 0.000002516 16 8 -0.000000020 -0.000000359 0.000000763 17 8 -0.000000556 -0.000000173 -0.000000134 18 1 -0.000000081 0.000000036 0.000000264 19 1 -0.000000401 -0.000000100 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003432 RMS 0.000000605 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 --- -0.04102 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 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 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D19 D14 1 -0.52913 -0.52912 0.29144 -0.29144 0.24289 D22 R19 R22 A29 R3 1 -0.24289 -0.11450 -0.11450 0.10810 0.09883 Angle between quadratic step and forces= 102.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001253 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 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47486 0.00000 0.00000 -0.00002 -0.00002 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47490 0.00000 0.00000 -0.00007 -0.00007 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68526 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 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 2.09115 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 2.04453 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 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A32 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A33 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A34 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A36 2.43124 0.00000 0.00000 0.00002 0.00002 2.43125 A37 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A38 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A39 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 A40 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A41 1.47365 0.00000 0.00000 0.00000 0.00000 1.47366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D10 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D11 0.64287 0.00000 0.00000 0.00003 0.00003 0.64290 D12 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D13 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D14 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D15 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 -0.64285 0.00000 0.00000 -0.00005 -0.00005 -0.64290 D20 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D21 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86157 D22 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 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 -3.13670 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 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 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 1.16088 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D47 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 -1.16085 0.00000 0.00000 0.00000 0.00000 -1.16084 D51 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D52 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy= 1.028349D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8139 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8142 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -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) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3522 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1537 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3255 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1541 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3516 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7793 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3255 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2805 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9877 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5845 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1086 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5833 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1085 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.9874 -DE/DX = 0.0 ! ! A36 A(14,15,16) 139.2996 -DE/DX = 0.0 ! ! A37 A(14,15,17) 84.4341 -DE/DX = 0.0 ! ! A38 A(14,15,19) 52.2776 -DE/DX = 0.0 ! ! A39 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! A40 A(16,15,19) 139.301 -DE/DX = 0.0 ! ! A41 A(17,15,19) 84.4341 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7361 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.019 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9639 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9578 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4492 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 36.8339 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4208 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9294 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -153.7875 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4522 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0194 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9635 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8325 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4491 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9573 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7886 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9297 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4215 -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) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -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(1,7,15,8) 50.4054 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5406 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6395 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.4594 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,7,15,16) 66.5134 -DE/DX = 0.0 ! ! D44 D(13,7,15,17) -81.3065 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 58.5421 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -153.6397 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -77.1664 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4593 -DE/DX = 0.0 ! ! D50 D(18,8,15,16) -66.5118 -DE/DX = 0.0 ! ! D51 D(18,8,15,17) 81.3065 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 10:10:54 2017.